From 28414490c818eb696ee5a3d234c9fb587c13ebfc Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 11 Jul 2018 05:12:49 +0200 Subject: [PATCH 01/88] following https://packaging.python.org/tutorials/packaging-projects --- lib/damask/__init__.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/lib/damask/__init__.py b/lib/damask/__init__.py index 379b23547..9809ce5b2 100644 --- a/lib/damask/__init__.py +++ b/lib/damask/__init__.py @@ -6,6 +6,8 @@ import os with open(os.path.join(os.path.dirname(__file__),'../../VERSION')) as f: version = f.readline()[:-1] +name = 'damask' + from .environment import Environment # noqa from .asciitable import ASCIItable # noqa From bc5fcf2c1426e63e4d24b7c08f387de72479ec95 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 16 Jul 2018 10:51:42 +0200 Subject: [PATCH 02/88] leftover variable from cleaning --- src/debug.f90 | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/debug.f90 b/src/debug.f90 index ea2b659a1..55cc62ca0 100644 --- a/src/debug.f90 +++ b/src/debug.f90 @@ -283,11 +283,8 @@ end subroutine debug_reset subroutine debug_info implicit none - character(len=1) :: exceed - !$OMP CRITICAL (write2out) - debugOutputCPFEM: if (iand(debug_level(debug_CPFEM),debug_LEVELBASIC) /= 0 & .and. any(debug_stressMinLocation /= 0_pInt) & .and. any(debug_stressMaxLocation /= 0_pInt) ) then From 3f7a1d1c07ef3147d35cd04805e9abf7660f6eec Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 16 Jul 2018 11:40:42 +0200 Subject: [PATCH 03/88] function to read and store complete text file reading as stream avoids costly repeated call to 'read'. Requires of course more memory, but that should be fine also, recursion case ('{}') is internally handled. Old recursive was error prone and buggy when rewining (see 'reset' option) --- src/IO.f90 | 54 ++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 54 insertions(+) diff --git a/src/IO.f90 b/src/IO.f90 index a7e77f0f4..45c914587 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -22,6 +22,7 @@ module IO public :: & IO_init, & IO_read, & + IO_recursiveRead, & IO_checkAndRewind, & IO_open_file_stat, & IO_open_jobFile_stat, & @@ -100,6 +101,7 @@ end subroutine IO_init !-------------------------------------------------------------------------------------------------- !> @brief recursively reads a line from a text file. !! Recursion is triggered by "{path/to/inputfile}" in a line +!> @details unstable and buggy !-------------------------------------------------------------------------------------------------- recursive function IO_read(fileUnit,reset) result(line) @@ -170,6 +172,58 @@ recursive function IO_read(fileUnit,reset) result(line) end function IO_read +!-------------------------------------------------------------------------------------------------- +!> @brief recursively reads a text file. +!! Recursion is triggered by "{path/to/inputfile}" in a line +!-------------------------------------------------------------------------------------------------- +recursive function IO_recursiveRead(fileName) result(fileContent) + + implicit none + character(len=*), intent(in) :: fileName + character(len=1024), dimension(:), allocatable :: fileContent + character(len=1024), dimension(:), allocatable :: includedContent + character(len=1024) :: line + character(len=:), allocatable :: rawData + integer(pInt) :: fileLength, fileUnit,startPos,endPos,& + myTotalLines,l,includedLines, missingLines,i + + inquire(file = fileName, size=fileLength) + open(newunit=fileUnit, file = fileName, access = "STREAM") + allocate(character(len=fileLength)::rawData) + read(fileUnit) rawData + close(fileUnit) + + myTotalLines = 0 + do l=1, len(rawData) + if (rawData(l:l) == new_line('')) myTotalLines = myTotalLines+1 + enddo + allocate(fileContent(myTotalLines)) + + startPos = 1 + endPos = 0 + + includedLines=0 + l=0 + do while (startPos <= len(rawData)) + l = l + 1 + endPos = endPos + scan(rawData(startPos:),new_line('')) + line = rawData(startPos:endPos-1) + startPos = endPos + 1 + + recursion: if(scan(trim(line),'{') < scan(trim(line),'}')) then + myTotalLines = myTotalLines - 1 + includedContent = IO_recursiveRead(trim(line(scan(line,'{')+1:scan(line,'}')-1))) + includedLines = includedLines +size(includedContent) + missingLines = myTotalLines+includedLines - size(fileContent(1:l-1)) -size(includedContent) + fileContent = [fileContent(1:l-1),includedContent,[(line,i=1,missingLines)]] + l=l-1+size(includedContent) + else recursion + fileContent(l) = line + endif recursion + + enddo + +end function IO_recursiveRead !-------------------------------------------------------------------------------------------------- !> @brief checks if unit is opened for reading, if true rewinds. Otherwise stops with From b26c4a39ef3ddbadfb5eb73136029e7d2634b0ab Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 16 Jul 2018 11:42:58 +0200 Subject: [PATCH 04/88] store raw material.config --- src/config.f90 | 60 +++++++++++++++++++++++--------------------------- 1 file changed, 28 insertions(+), 32 deletions(-) diff --git a/src/config.f90 b/src/config.f90 index 9d2ddde4c..196a39be6 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -92,12 +92,12 @@ subroutine config_init() compiler_version, & compiler_options #endif + use DAMASK_interface, only: & + getSolverJobName use IO, only: & IO_error, & - IO_open_file, & - IO_read, & IO_lc, & - IO_open_jobFile_stat, & + IO_recursiveRead, & IO_getTag, & IO_timeStamp, & IO_EOF @@ -107,12 +107,13 @@ subroutine config_init() debug_levelBasic implicit none - integer(pInt), parameter :: FILEUNIT = 200_pInt - integer(pInt) :: myDebug + integer(pInt) :: myDebug,i character(len=65536) :: & line, & part + character(len=65536), dimension(:), allocatable :: fileContent + logical :: jobSpecificConfig write(6,'(/,a)') ' <<<+- config init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() @@ -120,42 +121,42 @@ subroutine config_init() myDebug = debug_level(debug_material) - if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present... - call IO_open_file(FILEUNIT,material_configFile) ! ...open material.config file + inquire(file=trim(getSolverJobName())//'.'//material_localFileExt,exist=jobSpecificConfig) + if(jobSpecificConfig) then + fileContent = IO_recursiveRead(trim(getSolverJobName())//'.'//material_localFileExt) + else + fileContent = IO_recursiveRead('material.config') + endif - rewind(fileUnit) - line = '' ! to have it initialized - do while (trim(line) /= IO_EOF) + do i=1, size(fileContent) + line = trim(fileContent(i)) part = IO_lc(IO_getTag(line,'<','>')) - select case (trim(part)) case (trim(material_partPhase)) - call parseFile(line,phase_name,config_phase,FILEUNIT) + call parseFile(line,phase_name,config_phase,fileContent(i+1:)) !(i+1:) save for empty part at (at end of file)? if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase parsed'; flush(6) case (trim(material_partMicrostructure)) - call parseFile(line,microstructure_name,config_microstructure,FILEUNIT) + call parseFile(line,microstructure_name,config_microstructure,fileContent(i+1:)) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Microstructure parsed'; flush(6) case (trim(material_partCrystallite)) - call parseFile(line,crystallite_name,config_crystallite,FILEUNIT) + call parseFile(line,crystallite_name,config_crystallite,fileContent(i+1:)) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite parsed'; flush(6) case (trim(material_partHomogenization)) - call parseFile(line,homogenization_name,config_homogenization,FILEUNIT) + call parseFile(line,homogenization_name,config_homogenization,fileContent(i+1:)) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Homogenization parsed'; flush(6) case (trim(material_partTexture)) - call parseFile(line,texture_name,config_texture,FILEUNIT) + call parseFile(line,texture_name,config_texture,fileContent(i+1:)) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture parsed'; flush(6) - case default - line = IO_read(fileUnit) - end select enddo + deallocate(fileContent) material_Nhomogenization = size(config_homogenization) if (material_Nhomogenization < 1_pInt) call IO_error(160_pInt,ext_msg=material_partHomogenization) @@ -174,25 +175,23 @@ end subroutine config_init !> @brief parses the material.config file !-------------------------------------------------------------------------------------------------- subroutine parseFile(line,& - sectionNames,part,fileUnit) + sectionNames,part,fileContent) use IO, only: & - IO_read, & IO_error, & IO_lc, & IO_getTag, & IO_isBlank, & IO_stringValue, & - IO_stringPos, & - IO_EOF + IO_stringPos implicit none - integer(pInt), intent(in) :: fileUnit character(len=*), dimension(:), allocatable, intent(inout) :: sectionNames - type(tPartitionedStringList), allocatable, dimension(:), intent(inout) :: part + type(tPartitionedStringList), allocatable, dimension(:), intent(out) :: part + character(len=65536), dimension(:), intent(in) :: fileContent character(len=65536),intent(out) :: line integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: s + integer(pInt) :: s,i character(len=65536) :: devNull character(len=64) :: tag logical :: echo @@ -201,13 +200,10 @@ subroutine parseFile(line,& allocate(part(0)) s = 0_pInt - do while (trim(line) /= IO_EOF) ! read through sections of material part - line = IO_read(fileUnit) + do i=1, size(fileContent) + line = trim(fileContent(i)) if (IO_isBlank(line)) cycle ! skip empty lines - foundNextPart: if (IO_getTag(line,'<','>') /= '') then - devNull = IO_read(fileUnit, .true.) ! reset IO_read to close any recursively included files - exit - endif foundNextPart + if (IO_getTag(line,'<','>') /= '') exit nextSection: if (IO_getTag(line,'[',']') /= '') then s = s + 1_pInt part = [part, emptyList] From 7f05bf9c0a49d22de2a1f2cafa7a5ccbf905f291 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 16 Jul 2018 11:54:46 +0200 Subject: [PATCH 05/88] leftover variables not needed anymore --- PRIVATE | 2 +- src/crystallite.f90 | 8 +------- 2 files changed, 2 insertions(+), 8 deletions(-) diff --git a/PRIVATE b/PRIVATE index d1d465808..4d3d6d517 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit d1d46580823d2896059b9514ddc975f9fe5f6b1f +Subproject commit 4d3d6d517171b7c22295896c1c4358238fe6d05d diff --git a/src/crystallite.f90 b/src/crystallite.f90 index aea4fb993..0ee71b5de 100644 --- a/src/crystallite.f90 +++ b/src/crystallite.f90 @@ -494,7 +494,6 @@ subroutine crystallite_stressAndItsTangent(updateJaco) subStepMinCryst, & subStepSizeCryst, & stepIncreaseCryst, & - nCryst, & numerics_integrator, & numerics_integrationMode, & numerics_timeSyncing @@ -1215,8 +1214,6 @@ end subroutine crystallite_stressAndItsTangent subroutine crystallite_integrateStateRK4() use, intrinsic :: & IEEE_arithmetic - use numerics, only: & - numerics_integrationMode use debug, only: & #ifdef DEBUG debug_e, & @@ -1517,8 +1514,7 @@ subroutine crystallite_integrateStateRKCK45() debug_levelExtensive, & debug_levelSelective use numerics, only: & - rTol_crystalliteState, & - numerics_integrationMode + rTol_crystalliteState use FEsolving, only: & FEsolving_execElem, & FEsolving_execIP @@ -2581,7 +2577,6 @@ subroutine crystallite_integrateStateFPI() debug_levelSelective use numerics, only: & nState, & - numerics_integrationMode, & rTol_crystalliteState use FEsolving, only: & FEsolving_execElem, & @@ -3156,7 +3151,6 @@ logical function crystallite_integrateStress(& aTol_crystalliteStress, & rTol_crystalliteStress, & iJacoLpresiduum, & - numerics_integrationMode, & subStepSizeLp, & subStepSizeLi use debug, only: debug_level, & From a1ad18c88ae2caed603962ecfa06cfdf9ec64558 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 16 Jul 2018 12:08:22 +0200 Subject: [PATCH 06/88] 256 characters is enough for material.config larger values waste memory and decrease readability. Still need to discuss how geom files are handled, for them longer limits make sense --- src/IO.f90 | 7 ++++--- src/config.f90 | 9 ++++----- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/IO.f90 b/src/IO.f90 index 45c914587..67130ed91 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -180,9 +180,9 @@ recursive function IO_recursiveRead(fileName) result(fileContent) implicit none character(len=*), intent(in) :: fileName - character(len=1024), dimension(:), allocatable :: fileContent - character(len=1024), dimension(:), allocatable :: includedContent - character(len=1024) :: line + character(len=256), dimension(:), allocatable :: fileContent + character(len=256), dimension(:), allocatable :: includedContent + character(len=256) :: line character(len=:), allocatable :: rawData integer(pInt) :: fileLength, fileUnit,startPos,endPos,& myTotalLines,l,includedLines, missingLines,i @@ -207,6 +207,7 @@ recursive function IO_recursiveRead(fileName) result(fileContent) do while (startPos <= len(rawData)) l = l + 1 endPos = endPos + scan(rawData(startPos:),new_line('')) + if(endPos - startPos >256) write(6,*) 'mist' line = rawData(startPos:endPos-1) startPos = endPos + 1 diff --git a/src/config.f90 b/src/config.f90 index 196a39be6..022247aeb 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -109,10 +109,10 @@ subroutine config_init() implicit none integer(pInt) :: myDebug,i - character(len=65536) :: & + character(len=256) :: & line, & part - character(len=65536), dimension(:), allocatable :: fileContent + character(len=256), dimension(:), allocatable :: fileContent logical :: jobSpecificConfig write(6,'(/,a)') ' <<<+- config init -+>>>' @@ -187,12 +187,11 @@ subroutine parseFile(line,& implicit none character(len=*), dimension(:), allocatable, intent(inout) :: sectionNames type(tPartitionedStringList), allocatable, dimension(:), intent(out) :: part - character(len=65536), dimension(:), intent(in) :: fileContent - character(len=65536),intent(out) :: line + character(len=256), dimension(:), intent(in) :: fileContent + character(len=256),intent(out) :: line integer(pInt), allocatable, dimension(:) :: chunkPos integer(pInt) :: s,i - character(len=65536) :: devNull character(len=64) :: tag logical :: echo From fb1265db3d43db3412a407a579aefb43fa5da7b8 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 16 Jul 2018 20:08:31 +0200 Subject: [PATCH 07/88] checking for existing file --- src/config.f90 | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/config.f90 b/src/config.f90 index 022247aeb..86b1bc501 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -125,6 +125,8 @@ subroutine config_init() if(jobSpecificConfig) then fileContent = IO_recursiveRead(trim(getSolverJobName())//'.'//material_localFileExt) else + inquire(file='material.config',exist=jobSpecificConfig) + if(.not. jobSpecificConfig) call IO_error(0_pInt) fileContent = IO_recursiveRead('material.config') endif From e7fd445816807e870aa3affbdb1cfd1f82b97f65 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Fri, 20 Jul 2018 14:13:13 +0200 Subject: [PATCH 08/88] WIP: Simplifying using maxval gives inherently correct values and a consistency check is not needed any more using config_phase capabilities to read in lattice related data --- src/lattice.f90 | 468 +++++++++++++++++++----------------------------- 1 file changed, 180 insertions(+), 288 deletions(-) diff --git a/src/lattice.f90 b/src/lattice.f90 index 386001c76..3064c363e 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -88,11 +88,11 @@ module lattice LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc integer(pInt), parameter, private :: & - LATTICE_fcc_Nslip = 12_pInt, & !sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc - LATTICE_fcc_Ntwin = 12_pInt, & !sum(lattice_fcc_NtwinSystem), & !< total # of twin systems for fcc + LATTICE_fcc_Nslip = sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc + LATTICE_fcc_Ntwin = sum(lattice_fcc_NtwinSystem), & !< total # of twin systems for fcc LATTICE_fcc_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for fcc - LATTICE_fcc_Ntrans = 12_pInt, & !sum(lattice_fcc_NtransSystem), & !< total # of transformation systems for fcc - LATTICE_fcc_Ncleavage = 7_pInt !sum(lattice_fcc_NcleavageSystem) !< total # of cleavage systems for fcc + LATTICE_fcc_Ntrans = sum(lattice_fcc_NtransSystem), & !< total # of transformation systems for fcc + LATTICE_fcc_Ncleavage = sum(lattice_fcc_NcleavageSystem) !< total # of cleavage systems for fcc real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: & LATTICE_fcc_systemSlip = reshape(real([& @@ -371,11 +371,11 @@ module lattice LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< # of cleavage systems per family for bcc integer(pInt), parameter, private :: & - LATTICE_bcc_Nslip = 24_pInt, & !sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc - LATTICE_bcc_Ntwin = 12_pInt, & !sum(lattice_bcc_NtwinSystem), & !< total # of twin systems for bcc + LATTICE_bcc_Nslip = sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc + LATTICE_bcc_Ntwin = sum(lattice_bcc_NtwinSystem), & !< total # of twin systems for bcc LATTICE_bcc_NnonSchmid = 6_pInt, & !< total # of non-Schmid contributions for bcc (A. Koester, A. Ma, A. Hartmaier 2012) - LATTICE_bcc_Ntrans = 0_pInt, & !sum(lattice_bcc_NtransSystem), & !< total # of transformation systems for bcc - LATTICE_bcc_Ncleavage = 9_pInt !sum(lattice_bcc_NcleavageSystem) !< total # of cleavage systems for bcc + LATTICE_bcc_Ntrans = sum(lattice_bcc_NtransSystem), & !< total # of transformation systems for bcc + LATTICE_bcc_Ncleavage = sum(lattice_bcc_NcleavageSystem) !< total # of cleavage systems for bcc real(pReal), dimension(3+3,LATTICE_bcc_Nslip), parameter, private :: & LATTICE_bcc_systemSlip = reshape(real([& @@ -556,7 +556,7 @@ module lattice !-------------------------------------------------------------------------------------------------- ! hexagonal integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & - lattice_hex_NslipSystem = int([ 3, 3, 3, 6, 12, 6, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for hex + lattice_hex_NslipSystem = int([ 3, 3, 3, 6, 12, 6, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for hex integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex @@ -568,11 +568,11 @@ module lattice LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for hex integer(pInt), parameter, private :: & - LATTICE_hex_Nslip = 33_pInt, & !sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex - LATTICE_hex_Ntwin = 24_pInt, & !sum(lattice_hex_NtwinSystem), & !< total # of twin systems for hex + LATTICE_hex_Nslip = sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex + LATTICE_hex_Ntwin = sum(lattice_hex_NtwinSystem), & !< total # of twin systems for hex LATTICE_hex_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for hex - LATTICE_hex_Ntrans = 0_pInt, & !sum(lattice_hex_NtransSystem), & !< total # of transformation systems for hex - LATTICE_hex_Ncleavage = 3_pInt !sum(lattice_hex_NcleavageSystem) !< total # of cleavage systems for hex + LATTICE_hex_Ntrans = sum(lattice_hex_NtransSystem), & !< total # of transformation systems for hex + LATTICE_hex_Ncleavage = sum(lattice_hex_NcleavageSystem) !< total # of cleavage systems for hex real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: & LATTICE_hex_systemSlip = reshape(real([& @@ -850,11 +850,11 @@ module lattice LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< # of cleavage systems per family for bct integer(pInt), parameter, private :: & - LATTICE_bct_Nslip = 52_pInt, & !sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct - LATTICE_bct_Ntwin = 0_pInt, & !sum(lattice_bct_NtwinSystem), & !< total # of twin systems for bct + LATTICE_bct_Nslip = sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct + LATTICE_bct_Ntwin = sum(lattice_bct_NtwinSystem), & !< total # of twin systems for bct LATTICE_bct_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for bct - LATTICE_bct_Ntrans = 0_pInt, & !sum(lattice_bct_NtransSystem), & !< total # of transformation systems for bct - LATTICE_bct_Ncleavage = 0_pInt !sum(lattice_bct_NcleavageSystem) !< total # of cleavage systems for bct + LATTICE_bct_Ntrans = sum(lattice_bct_NtransSystem), & !< total # of transformation systems for bct + LATTICE_bct_Ncleavage = sum(lattice_bct_NcleavageSystem) !< total # of cleavage systems for bct real(pReal), dimension(3+3,LATTICE_bct_Nslip), parameter, private :: & LATTICE_bct_systemSlip = reshape(real([& @@ -1039,11 +1039,11 @@ module lattice LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< # of cleavage systems per family for ortho integer(pInt), parameter, private :: & - LATTICE_ortho_Nslip = 0_pInt, & !sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho - LATTICE_ortho_Ntwin = 0_pInt, & !sum(lattice_ortho_NtwinSystem), & !< total # of twin systems for ortho + LATTICE_ortho_Nslip = sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho + LATTICE_ortho_Ntwin = sum(lattice_ortho_NtwinSystem), & !< total # of twin systems for ortho LATTICE_ortho_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for ortho - LATTICE_ortho_Ntrans = 0_pInt, & !sum(lattice_ortho_NtransSystem), & !< total # of transformation systems for ortho - LATTICE_ortho_Ncleavage = 3_pInt !sum(lattice_ortho_NcleavageSystem) !< total # of cleavage systems for ortho + LATTICE_ortho_Ntrans = sum(lattice_ortho_NtransSystem), & !< total # of transformation systems for ortho + LATTICE_ortho_Ncleavage = sum(lattice_ortho_NcleavageSystem) !< total # of cleavage systems for ortho real(pReal), dimension(3+3,LATTICE_ortho_Ncleavage), parameter, private :: & LATTICE_ortho_systemCleavage = reshape(real([& @@ -1054,23 +1054,18 @@ module lattice ],pReal),[ 3_pInt + 3_pInt,LATTICE_ortho_Ncleavage]) integer(pInt), parameter, public :: & - LATTICE_maxNslip = 52_pInt, & - !LATTICE_maxNslip = maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip,\ - ! LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures - LATTICE_maxNtwin = 24_pInt, & - !LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin,\ - ! LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures - LATTICE_maxNnonSchmid = 6_pInt, & - !LATTICE_maxNtwin = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid,\ - ! LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid,\ - ! LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures - LATTICE_maxNtrans = 12_pInt, & - !LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans,\ - ! LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]),&!< max # of transformation systems over lattice structures - LATTICE_maxNcleavage = 9_pInt, & - !LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage,\ - ! LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage,\ - ! LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]) !< max # of cleavage systems over lattice structures + LATTICE_maxNslip = maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip, & + LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures + LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin, & + LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures + LATTICE_maxNnonSchmid = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid, & + LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid, & + LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures + LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans, & + LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]), & !< max # of transformation systems over lattice structures + LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, & + LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage, & + LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]) , & !< max # of cleavage systems over lattice structures LATTICE_maxNinteraction = 182_pInt !< max # of interaction types (in hardening matrix part) real(pReal), dimension(:,:,:), allocatable, public, protected :: & @@ -1250,36 +1245,20 @@ subroutine lattice_init compiler_options #endif use IO, only: & - IO_open_file,& - IO_open_jobFile_stat, & - IO_countSections, & IO_error, & - IO_timeStamp, & - IO_EOF, & - IO_read, & - IO_lc, & - IO_getTag, & - IO_isBlank, & - IO_stringPos, & - IO_stringValue, & - IO_floatValue + IO_timeStamp use config, only: & - material_configfile, & - material_localFileExt, & - material_partPhase + config_phase use debug, only: & debug_level, & debug_lattice, & debug_levelBasic implicit none - integer(pInt), parameter :: FILEUNIT = 200_pInt integer(pInt) :: Nphases character(len=65536) :: & - tag = '', & - line = '' - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: section = 0_pInt,i + tag = '' + integer(pInt) :: section = 0_pInt,i,p real(pReal), dimension(:), allocatable :: & CoverA, & !!!!!!< c/a ratio for low symmetry type lattice CoverA_trans, & !< c/a ratio for transformed hex type lattice @@ -1290,56 +1269,6 @@ subroutine lattice_init write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" -!-------------------------------------------------------------------------------------------------- -! consistency checks (required since ifort 15.0 does not support sum/maxval in parameter definition) - - if (LATTICE_maxNslip /= maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip,LATTICE_bct_Nslip])) & - call IO_error(0_pInt,ext_msg = 'LATTICE_maxNslip') - if (LATTICE_maxNtwin /= maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin])) & - call IO_error(0_pInt,ext_msg = 'LATTICE_maxNtwin') - if (LATTICE_maxNtrans /= maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans])) & - call IO_error(0_pInt,ext_msg = 'LATTICE_maxNtrans') - if (LATTICE_maxNnonSchmid /= maxval([lattice_fcc_NnonSchmid,lattice_bcc_NnonSchmid,& - lattice_hex_NnonSchmid])) call IO_error(0_pInt,ext_msg = 'LATTICE_maxNnonSchmid') - - if (LATTICE_fcc_Nslip /= sum(lattice_fcc_NslipSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Nslip') - if (LATTICE_bcc_Nslip /= sum(lattice_bcc_NslipSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Nslip') - if (LATTICE_hex_Nslip /= sum(lattice_hex_NslipSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Nslip') - if (LATTICE_bct_Nslip /= sum(lattice_bct_NslipSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Nslip') - - if (LATTICE_fcc_Ntwin /= sum(lattice_fcc_NtwinSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Ntwin') - if (LATTICE_bcc_Ntwin /= sum(lattice_bcc_NtwinSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Ntwin') - if (LATTICE_hex_Ntwin /= sum(lattice_hex_NtwinSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Ntwin') - if (LATTICE_bct_Ntwin /= sum(lattice_bct_NtwinSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Ntwin') - - if (LATTICE_fcc_Ntrans /= sum(lattice_fcc_NtransSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Ntrans') - if (LATTICE_bcc_Ntrans /= sum(lattice_bcc_NtransSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Ntrans') - if (LATTICE_hex_Ntrans /= sum(lattice_hex_NtransSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Ntrans') - if (LATTICE_bct_Ntrans /= sum(lattice_bct_NtransSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Ntrans') - - if (LATTICE_fcc_Ncleavage /= sum(lattice_fcc_NcleavageSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Ncleavage') - if (LATTICE_bcc_Ncleavage /= sum(lattice_bcc_NcleavageSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Ncleavage') - if (LATTICE_hex_Ncleavage /= sum(lattice_hex_NcleavageSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Ncleavage') - if (LATTICE_bct_Ncleavage /= sum(lattice_bct_NcleavageSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Ncleavage') - if (LATTICE_iso_Ncleavage /= sum(lattice_iso_NcleavageSystem)) & - call IO_error(0_pInt,ext_msg = 'LATTICE_iso_Ncleavage') - if (LATTICE_maxNinteraction /= max(& maxval(lattice_fcc_interactionSlipSlip), & maxval(lattice_bcc_interactionSlipSlip), & @@ -1362,18 +1291,7 @@ subroutine lattice_init ! maxval(lattice_bct_interactionTwinTwin))) & call IO_error(0_pInt,ext_msg = 'LATTICE_maxNinteraction') -!-------------------------------------------------------------------------------------------------- -! read from material configuration file - if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present... - call IO_open_file(FILEUNIT,material_configFile) ! ... open material.config file - Nphases = IO_countSections(FILEUNIT,material_partPhase) - - if(Nphases<1_pInt) & - call IO_error(160_pInt,Nphases, ext_msg='No phases found') - - if (iand(debug_level(debug_lattice),debug_levelBasic) /= 0_pInt) then - write(6,'(a16,1x,i5)') ' # phases:',Nphases - endif + Nphases = size(config_phase) allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID) allocate(trans_lattice_structure(Nphases),source = LATTICE_undefined_ID) @@ -1450,179 +1368,155 @@ subroutine lattice_init allocate(a_fcc(Nphases),source=0.0_pReal) allocate(a_bcc(Nphases),source=0.0_pReal) - rewind(fileUnit) - line = '' ! to have it initialized - section = 0_pInt ! - " - - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partPhase) ! wind forward to - line = IO_read(fileUnit) - enddo - - do while (trim(line) /= IO_EOF) ! read through sections of material part - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif - if (IO_getTag(line,'[',']') /= '') then ! next section - section = section + 1_pInt - endif - if (section > 0_pInt) then - chunkPos = IO_stringPos(line) - tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key - select case(tag) - case ('lattice_structure') - select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) + do section = 1, size(config_phase) + p = section + tag = config_phase(p)%getString('lattice_structure') + select case(trim(tag)) case('iso','isotropic') - lattice_structure(section) = LATTICE_iso_ID + lattice_structure(p) = LATTICE_iso_ID case('fcc') - lattice_structure(section) = LATTICE_fcc_ID + lattice_structure(p) = LATTICE_fcc_ID case('bcc') - lattice_structure(section) = LATTICE_bcc_ID + lattice_structure(p) = LATTICE_bcc_ID case('hex','hexagonal') - lattice_structure(section) = LATTICE_hex_ID + lattice_structure(p) = LATTICE_hex_ID case('bct') - lattice_structure(section) = LATTICE_bct_ID + lattice_structure(p) = LATTICE_bct_ID case('ort','orthorhombic') - lattice_structure(section) = LATTICE_ort_ID - case default - call IO_error(130_pInt,ext_msg=trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) - end select - case('trans_lattice_structure') - select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) - case('bcc') - trans_lattice_structure(section) = LATTICE_bcc_ID - case('hex','hexagonal','hcp') - trans_lattice_structure(section) = LATTICE_hex_ID - end select - case ('c11') - lattice_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c12') - lattice_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c13') - lattice_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c22') - lattice_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c23') - lattice_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c33') - lattice_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c44') - lattice_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c55') - lattice_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c66') - lattice_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c11_trans') - lattice_trans_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c12_trans') - lattice_trans_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c13_trans') - lattice_trans_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c22_trans') - lattice_trans_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c23_trans') - lattice_trans_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c33_trans') - lattice_trans_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c44_trans') - lattice_trans_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c55_trans') - lattice_trans_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c66_trans') - lattice_trans_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('covera_ratio','c/a_ratio','c/a') - CoverA(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c/a_trans','c/a_martensite','c/a_mart') - CoverA_trans(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('a_fcc') - a_fcc(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('a_bcc') - a_bcc(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('thermal_conductivity11') - lattice_thermalConductivity33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('thermal_conductivity22') - lattice_thermalConductivity33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('thermal_conductivity33') - lattice_thermalConductivity33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('thermal_expansion11') - do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) - lattice_thermalExpansion33(1,1,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) - enddo - case ('thermal_expansion22') - do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) - lattice_thermalExpansion33(2,2,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) - enddo - case ('thermal_expansion33') - do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) - lattice_thermalExpansion33(3,3,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) - enddo - case ('specific_heat') - lattice_specificHeat(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancyformationenergy') - lattice_vacancyFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancysurfaceenergy') - lattice_vacancySurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancyvolume') - lattice_vacancyVol(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogenformationenergy') - lattice_hydrogenFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogensurfaceenergy') - lattice_hydrogenSurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogenvolume') - lattice_hydrogenVol(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('mass_density') - lattice_massDensity(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('reference_temperature') - lattice_referenceTemperature(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('damage_diffusion11') - lattice_DamageDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('damage_diffusion22') - lattice_DamageDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('damage_diffusion33') - lattice_DamageDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('damage_mobility') - lattice_DamageMobility(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancyflux_diffusion11') - lattice_vacancyfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancyflux_diffusion22') - lattice_vacancyfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancyflux_diffusion33') - lattice_vacancyfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancyflux_mobility11') - lattice_vacancyfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancyflux_mobility22') - lattice_vacancyfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancyflux_mobility33') - lattice_vacancyfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('porosity_diffusion11') - lattice_PorosityDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('porosity_diffusion22') - lattice_PorosityDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('porosity_diffusion33') - lattice_PorosityDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('porosity_mobility') - lattice_PorosityMobility(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogenflux_diffusion11') - lattice_hydrogenfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogenflux_diffusion22') - lattice_hydrogenfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogenflux_diffusion33') - lattice_hydrogenfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogenflux_mobility11') - lattice_hydrogenfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogenflux_mobility22') - lattice_hydrogenfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogenflux_mobility33') - lattice_hydrogenfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('vacancy_eqcv') - lattice_equilibriumVacancyConcentration(section) = IO_floatValue(line,chunkPos,2_pInt) - case ('hydrogen_eqch') - lattice_equilibriumHydrogenConcentration(section) = IO_floatValue(line,chunkPos,2_pInt) - end select - endif - enddo + lattice_structure(p) = LATTICE_ort_ID +end select +! case('trans_lattice_structure') +! select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) +! case('bcc') +! trans_lattice_structure(section) = LATTICE_bcc_ID +! case('hex','hexagonal') +! trans_lattice_structure(section) = LATTICE_hex_ID +! end select + + + lattice_C66(1,1,section) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal) + lattice_C66(1,2,section) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal) + lattice_C66(1,3,section) = config_phase(p)%getFloat('c13',defaultVal=0.0_pReal) + lattice_C66(2,3,section) = config_phase(p)%getFloat('c23',defaultVal=0.0_pReal) + lattice_C66(3,3,section) = config_phase(p)%getFloat('c33',defaultVal=0.0_pReal) + lattice_C66(4,4,section) = config_phase(p)%getFloat('c44',defaultVal=0.0_pReal) + lattice_C66(5,5,section) = config_phase(p)%getFloat('c55',defaultVal=0.0_pReal) + lattice_C66(6,6,section) = config_phase(p)%getFloat('c66',defaultVal=0.0_pReal) + +! case ('c11_trans') +! lattice_trans_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('c12_trans') +! lattice_trans_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('c13_trans') +! lattice_trans_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('c22_trans') +! lattice_trans_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('c23_trans') +! lattice_trans_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('c33_trans') +! lattice_trans_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('c44_trans') +! lattice_trans_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('c55_trans') +! lattice_trans_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('c66_trans') +! lattice_trans_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt) +! +! case ('covera_ratio','c/a_ratio','c/a') +! CoverA(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('c/a_trans','c/a_martensite','c/a_mart') +! CoverA_trans(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('a_fcc') +! a_fcc(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('a_bcc') +! a_bcc(section) = IO_floatValue(line,chunkPos,2_pInt) +! +! case ('thermal_conductivity11') +! lattice_thermalConductivity33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('thermal_conductivity22') +! lattice_thermalConductivity33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('thermal_conductivity33') +! lattice_thermalConductivity33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('thermal_expansion11') +! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) +! lattice_thermalExpansion33(1,1,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) +! enddo +! case ('thermal_expansion22') +! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) +! lattice_thermalExpansion33(2,2,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) +! enddo +! case ('thermal_expansion33') +! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) +! lattice_thermalExpansion33(3,3,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) +! enddo +! case ('specific_heat') +! lattice_specificHeat(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancyformationenergy') +! lattice_vacancyFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancysurfaceenergy') +! lattice_vacancySurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancyvolume') +! lattice_vacancyVol(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogenformationenergy') +! lattice_hydrogenFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogensurfaceenergy') +! lattice_hydrogenSurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogenvolume') +! lattice_hydrogenVol(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('mass_density') +! lattice_massDensity(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('reference_temperature') +! lattice_referenceTemperature(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('damage_diffusion11') +! lattice_DamageDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('damage_diffusion22') +! lattice_DamageDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('damage_diffusion33') +! lattice_DamageDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('damage_mobility') +! lattice_DamageMobility(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancyflux_diffusion11') +! lattice_vacancyfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancyflux_diffusion22') +! lattice_vacancyfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancyflux_diffusion33') +! lattice_vacancyfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancyflux_mobility11') +! lattice_vacancyfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancyflux_mobility22') +! lattice_vacancyfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancyflux_mobility33') +! lattice_vacancyfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('porosity_diffusion11') +! lattice_PorosityDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('porosity_diffusion22') +! lattice_PorosityDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('porosity_diffusion33') +! lattice_PorosityDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('porosity_mobility') +! lattice_PorosityMobility(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogenflux_diffusion11') +! lattice_hydrogenfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogenflux_diffusion22') +! lattice_hydrogenfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogenflux_diffusion33') +! lattice_hydrogenfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogenflux_mobility11') +! lattice_hydrogenfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogenflux_mobility22') +! lattice_hydrogenfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogenflux_mobility33') +! lattice_hydrogenfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('vacancy_eqcv') +! lattice_equilibriumVacancyConcentration(section) = IO_floatValue(line,chunkPos,2_pInt) +! case ('hydrogen_eqch') +! lattice_equilibriumHydrogenConcentration(section) = IO_floatValue(line,chunkPos,2_pInt) +! end select +! endif +! enddo + + enddo do i = 1_pInt,Nphases if ((CoverA(i) < 1.0_pReal .or. CoverA(i) > 2.0_pReal) & .and. lattice_structure(i) == LATTICE_hex_ID) call IO_error(131_pInt,el=i) ! checking physical significance of c/a @@ -1631,8 +1525,6 @@ subroutine lattice_init call lattice_initializeStructure(i, CoverA(i), CoverA_trans(i), a_fcc(i), a_bcc(i)) enddo - deallocate(CoverA,CoverA_trans,a_fcc,a_bcc) - end subroutine lattice_init From ed97afb51cf14dda17c4d3124fde1aa704fc3440 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 29 Jul 2018 21:03:14 +0200 Subject: [PATCH 09/88] WIP: inherent definition instead of check, using new reading in functionality --- PRIVATE | 2 +- src/lattice.f90 | 294 ++++++++++++++++++++---------------------------- 2 files changed, 121 insertions(+), 175 deletions(-) diff --git a/PRIVATE b/PRIVATE index 55609e107..20881ab8e 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 55609e1079d6ffde6dffdd584ee22a527ff00a34 +Subproject commit 20881ab8ebe6e64bac939ef6b2f8eb5168601a71 diff --git a/src/lattice.f90 b/src/lattice.f90 index 3064c363e..07f230358 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -16,7 +16,7 @@ module lattice integer(pInt), parameter, public :: & LATTICE_maxNslipFamily = 13_pInt, & !< max # of slip system families over lattice structures LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures - LATTICE_maxNtransFamily = 2_pInt, & !< max # of transformation system families over lattice structures + LATTICE_maxNtransFamily = 1_pInt, & !< max # of transformation system families over lattice structures LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures integer(pInt), allocatable, dimension(:,:), protected, public :: & @@ -82,7 +82,7 @@ module lattice LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< # of transformation systems per family for fcc + LATTICE_fcc_NtransSystem = int([12],pInt) !< # of transformation systems per family for fcc integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc @@ -365,10 +365,10 @@ module lattice LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_bcc_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bcc + LATTICE_bcc_NtransSystem = int([0],pInt) !< # of transformation systems per family for bcc integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< # of cleavage systems per family for bcc + LATTICE_bcc_NcleavageSystem = int([3, 6, 0],pInt) !< # of cleavage systems per family for bcc integer(pInt), parameter, private :: & LATTICE_bcc_Nslip = sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc @@ -562,10 +562,10 @@ module lattice lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_hex_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for hex + LATTICE_hex_NtransSystem = int([0],pInt) !< # of transformation systems per family for hex integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for hex + LATTICE_hex_NcleavageSystem = int([3, 0, 0],pInt) !< # of cleavage systems per family for hex integer(pInt), parameter, private :: & LATTICE_hex_Nslip = sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex @@ -844,10 +844,10 @@ module lattice LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for bct integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_bct_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bct + LATTICE_bct_NtransSystem = int([0],pInt) !< # of transformation systems per family for bct integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< # of cleavage systems per family for bct + LATTICE_bct_NcleavageSystem = int([0, 0, 0],pInt) !< # of cleavage systems per family for bct integer(pInt), parameter, private :: & LATTICE_bct_Nslip = sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct @@ -1004,17 +1004,17 @@ module lattice LATTICE_iso_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for iso integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_iso_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for iso + LATTICE_iso_NtransSystem = int([0],pInt) !< # of transformation systems per family for iso integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for iso + LATTICE_iso_NcleavageSystem = int([3, 0, 0],pInt) !< # of cleavage systems per family for iso integer(pInt), parameter, private :: & - LATTICE_iso_Nslip = 0_pInt, & !sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso - LATTICE_iso_Ntwin = 0_pInt, & !sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso + LATTICE_iso_Nslip = sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso + LATTICE_iso_Ntwin = sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso - LATTICE_iso_Ntrans = 0_pInt, & !sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso - LATTICE_iso_Ncleavage = 3_pInt !sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso + LATTICE_iso_Ntrans = sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso + LATTICE_iso_Ncleavage = sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: & LATTICE_iso_systemCleavage = reshape(real([& @@ -1033,10 +1033,10 @@ module lattice LATTICE_ortho_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for ortho integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & - LATTICE_ortho_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for ortho + LATTICE_ortho_NtransSystem = int([0],pInt) !< # of transformation systems per family for ortho integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & - LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< # of cleavage systems per family for ortho + LATTICE_ortho_NcleavageSystem = int([1, 1, 1],pInt) !< # of cleavage systems per family for ortho integer(pInt), parameter, private :: & LATTICE_ortho_Nslip = sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho @@ -1055,18 +1055,38 @@ module lattice integer(pInt), parameter, public :: & LATTICE_maxNslip = maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip, & - LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures + LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin, & - LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures + LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures LATTICE_maxNnonSchmid = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid, & LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid, & - LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures + LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans, & - LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]), & !< max # of transformation systems over lattice structures + LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]), &!< max # of transformation systems over lattice structures LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, & LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage, & - LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]) , & !< max # of cleavage systems over lattice structures - LATTICE_maxNinteraction = 182_pInt !< max # of interaction types (in hardening matrix part) + LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]), & !< max # of cleavage systems over lattice structures + LATTICE_maxNinteraction = maxval([ & + maxval(lattice_fcc_interactionSlipSlip), & + maxval(lattice_bcc_interactionSlipSlip), & + maxval(lattice_hex_interactionSlipSlip), & + maxval(lattice_bct_interactionSlipSlip), & + ! + maxval(lattice_fcc_interactionSlipTwin), & + maxval(lattice_bcc_interactionSlipTwin), & + maxval(lattice_hex_interactionSlipTwin), & + ! maxval(lattice_bct_interactionSlipTwin), & + ! + maxval(lattice_fcc_interactionTwinSlip), & + maxval(lattice_bcc_interactionTwinSlip), & + maxval(lattice_hex_interactionTwinSlip), & + ! maxval(lattice_bct_interactionTwinSlip), & + ! + maxval(lattice_fcc_interactionTwinTwin), & + maxval(lattice_bcc_interactionTwinTwin), & + maxval(lattice_hex_interactionTwinTwin) & + ! maxval(lattice_bct_interactionTwinTwin))) + ]) !< max # of interaction types (in hardening matrix part) real(pReal), dimension(:,:,:), allocatable, public, protected :: & lattice_C66, lattice_trans_C66 @@ -1249,10 +1269,6 @@ subroutine lattice_init IO_timeStamp use config, only: & config_phase - use debug, only: & - debug_level, & - debug_lattice, & - debug_levelBasic implicit none integer(pInt) :: Nphases @@ -1260,7 +1276,7 @@ subroutine lattice_init tag = '' integer(pInt) :: section = 0_pInt,i,p real(pReal), dimension(:), allocatable :: & - CoverA, & !!!!!!< c/a ratio for low symmetry type lattice + CoverA, & !< c/a ratio for low symmetry type lattice CoverA_trans, & !< c/a ratio for transformed hex type lattice a_fcc, & !< lattice parameter a for fcc austenite a_bcc !< lattice paramater a for bcc martensite @@ -1269,28 +1285,6 @@ subroutine lattice_init write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - if (LATTICE_maxNinteraction /= max(& - maxval(lattice_fcc_interactionSlipSlip), & - maxval(lattice_bcc_interactionSlipSlip), & - maxval(lattice_hex_interactionSlipSlip), & - maxval(lattice_bct_interactionSlipSlip), & - ! - maxval(lattice_fcc_interactionSlipTwin), & - maxval(lattice_bcc_interactionSlipTwin), & - maxval(lattice_hex_interactionSlipTwin), & -! maxval(lattice_bct_interactionSlipTwin), & - ! - maxval(lattice_fcc_interactionTwinSlip), & - maxval(lattice_bcc_interactionTwinSlip), & - maxval(lattice_hex_interactionTwinSlip), & -! maxval(lattice_bct_interactionTwinSlip), & - ! - maxval(lattice_fcc_interactionTwinTwin), & - maxval(lattice_bcc_interactionTwinTwin), & - maxval(lattice_hex_interactionTwinTwin))) & -! maxval(lattice_bct_interactionTwinTwin))) & - call IO_error(0_pInt,ext_msg = 'LATTICE_maxNinteraction') - Nphases = size(config_phase) allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID) @@ -1368,23 +1362,22 @@ subroutine lattice_init allocate(a_fcc(Nphases),source=0.0_pReal) allocate(a_bcc(Nphases),source=0.0_pReal) - do section = 1, size(config_phase) - p = section - tag = config_phase(p)%getString('lattice_structure') - select case(trim(tag)) - case('iso','isotropic') - lattice_structure(p) = LATTICE_iso_ID - case('fcc') - lattice_structure(p) = LATTICE_fcc_ID - case('bcc') - lattice_structure(p) = LATTICE_bcc_ID - case('hex','hexagonal') - lattice_structure(p) = LATTICE_hex_ID - case('bct') - lattice_structure(p) = LATTICE_bct_ID - case('ort','orthorhombic') - lattice_structure(p) = LATTICE_ort_ID -end select + do p = 1, size(config_phase) + tag = config_phase(p)%getString('lattice_structure') + select case(trim(tag)) + case('iso','isotropic') + lattice_structure(p) = LATTICE_iso_ID + case('fcc') + lattice_structure(p) = LATTICE_fcc_ID + case('bcc') + lattice_structure(p) = LATTICE_bcc_ID + case('hex','hexagonal') + lattice_structure(p) = LATTICE_hex_ID + case('bct') + lattice_structure(p) = LATTICE_bct_ID + case('ort','orthorhombic') + lattice_structure(p) = LATTICE_ort_ID + end select ! case('trans_lattice_structure') ! select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) @@ -1394,44 +1387,30 @@ end select ! trans_lattice_structure(section) = LATTICE_hex_ID ! end select + lattice_C66(1,1,p) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal) + lattice_C66(1,2,p) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal) + lattice_C66(1,3,p) = config_phase(p)%getFloat('c13',defaultVal=0.0_pReal) + lattice_C66(2,3,p) = config_phase(p)%getFloat('c23',defaultVal=0.0_pReal) + lattice_C66(3,3,p) = config_phase(p)%getFloat('c33',defaultVal=0.0_pReal) + lattice_C66(4,4,p) = config_phase(p)%getFloat('c44',defaultVal=0.0_pReal) + lattice_C66(5,5,p) = config_phase(p)%getFloat('c55',defaultVal=0.0_pReal) + lattice_C66(6,6,p) = config_phase(p)%getFloat('c66',defaultVal=0.0_pReal) - lattice_C66(1,1,section) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal) - lattice_C66(1,2,section) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal) - lattice_C66(1,3,section) = config_phase(p)%getFloat('c13',defaultVal=0.0_pReal) - lattice_C66(2,3,section) = config_phase(p)%getFloat('c23',defaultVal=0.0_pReal) - lattice_C66(3,3,section) = config_phase(p)%getFloat('c33',defaultVal=0.0_pReal) - lattice_C66(4,4,section) = config_phase(p)%getFloat('c44',defaultVal=0.0_pReal) - lattice_C66(5,5,section) = config_phase(p)%getFloat('c55',defaultVal=0.0_pReal) - lattice_C66(6,6,section) = config_phase(p)%getFloat('c66',defaultVal=0.0_pReal) + lattice_trans_C66(1,1,p) = config_phase(p)%getFloat('c11_trans',defaultVal=0.0_pReal) + lattice_trans_C66(1,2,p) = config_phase(p)%getFloat('c12_trans',defaultVal=0.0_pReal) + lattice_trans_C66(1,3,p) = config_phase(p)%getFloat('c13_trans',defaultVal=0.0_pReal) + lattice_trans_C66(2,2,p) = config_phase(p)%getFloat('c22_trans',defaultVal=0.0_pReal) + lattice_trans_C66(2,3,p) = config_phase(p)%getFloat('c23_trans',defaultVal=0.0_pReal) + lattice_trans_C66(3,3,p) = config_phase(p)%getFloat('c33_trans',defaultVal=0.0_pReal) + lattice_trans_C66(4,4,p) = config_phase(p)%getFloat('c44_trans',defaultVal=0.0_pReal) + lattice_trans_C66(5,5,p) = config_phase(p)%getFloat('c55_trans',defaultVal=0.0_pReal) + lattice_trans_C66(6,6,p) = config_phase(p)%getFloat('c66_trans',defaultVal=0.0_pReal) + + CoverA(p) = config_phase(p)%getFloat('c/a',defaultVal=0.0_pReal) + CoverA_trans(p) = config_phase(p)%getFloat('c/a_trans',defaultVal=0.0_pReal) + a_fcc(p) = config_phase(p)%getFloat('a_fcc',defaultVal=0.0_pReal) + a_bcc(p) = config_phase(p)%getFloat('a_bcc',defaultVal=0.0_pReal) -! case ('c11_trans') -! lattice_trans_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('c12_trans') -! lattice_trans_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('c13_trans') -! lattice_trans_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('c22_trans') -! lattice_trans_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('c23_trans') -! lattice_trans_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('c33_trans') -! lattice_trans_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('c44_trans') -! lattice_trans_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('c55_trans') -! lattice_trans_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('c66_trans') -! lattice_trans_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt) -! -! case ('covera_ratio','c/a_ratio','c/a') -! CoverA(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('c/a_trans','c/a_martensite','c/a_mart') -! CoverA_trans(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('a_fcc') -! a_fcc(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('a_bcc') -! a_bcc(section) = IO_floatValue(line,chunkPos,2_pInt) -! ! case ('thermal_conductivity11') ! lattice_thermalConductivity33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) ! case ('thermal_conductivity22') @@ -1450,73 +1429,40 @@ end select ! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) ! lattice_thermalExpansion33(3,3,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) ! enddo -! case ('specific_heat') -! lattice_specificHeat(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancyformationenergy') -! lattice_vacancyFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancysurfaceenergy') -! lattice_vacancySurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancyvolume') -! lattice_vacancyVol(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogenformationenergy') -! lattice_hydrogenFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogensurfaceenergy') -! lattice_hydrogenSurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogenvolume') -! lattice_hydrogenVol(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('mass_density') -! lattice_massDensity(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('reference_temperature') -! lattice_referenceTemperature(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('damage_diffusion11') -! lattice_DamageDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('damage_diffusion22') -! lattice_DamageDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('damage_diffusion33') -! lattice_DamageDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('damage_mobility') -! lattice_DamageMobility(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancyflux_diffusion11') -! lattice_vacancyfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancyflux_diffusion22') -! lattice_vacancyfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancyflux_diffusion33') -! lattice_vacancyfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancyflux_mobility11') -! lattice_vacancyfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancyflux_mobility22') -! lattice_vacancyfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancyflux_mobility33') -! lattice_vacancyfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('porosity_diffusion11') -! lattice_PorosityDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('porosity_diffusion22') -! lattice_PorosityDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('porosity_diffusion33') -! lattice_PorosityDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('porosity_mobility') -! lattice_PorosityMobility(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogenflux_diffusion11') -! lattice_hydrogenfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogenflux_diffusion22') -! lattice_hydrogenfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogenflux_diffusion33') -! lattice_hydrogenfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogenflux_mobility11') -! lattice_hydrogenfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogenflux_mobility22') -! lattice_hydrogenfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogenflux_mobility33') -! lattice_hydrogenfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('vacancy_eqcv') -! lattice_equilibriumVacancyConcentration(section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('hydrogen_eqch') -! lattice_equilibriumHydrogenConcentration(section) = IO_floatValue(line,chunkPos,2_pInt) -! end select -! endif -! enddo + lattice_specificHeat(p) = config_phase(p)%getFloat( 'specific_heat',defaultVal=0.0_pReal) + lattice_vacancyFormationEnergy(p) = config_phase(p)%getFloat( 'vacancyformationenergy',defaultVal=0.0_pReal) + lattice_vacancySurfaceEnergy(p) = config_phase(p)%getFloat( 'vacancyvolume',defaultVal=0.0_pReal) + lattice_vacancyVol(p) = config_phase(p)%getFloat( 'vacancysurfaceenergy',defaultVal=0.0_pReal) + lattice_hydrogenFormationEnergy(p) = config_phase(p)%getFloat( 'hydrogenformationenergy',defaultVal=0.0_pReal) + lattice_hydrogenSurfaceEnergy(p) = config_phase(p)%getFloat( 'hydrogensurfaceenergy',defaultVal=0.0_pReal) + lattice_hydrogenVol(p) = config_phase(p)%getFloat( 'hydrogenvolume',defaultVal=0.0_pReal) + lattice_massDensity(p) = config_phase(p)%getFloat( 'mass_density',defaultVal=0.0_pReal) + lattice_referenceTemperature(p) = config_phase(p)%getFloat( 'reference_temperature',defaultVal=0.0_pReal) + lattice_DamageDiffusion33(1,1,p) = config_phase(p)%getFloat( 'damage_diffusion11',defaultVal=0.0_pReal) + lattice_DamageDiffusion33(2,2,p) = config_phase(p)%getFloat( 'damage_diffusion22',defaultVal=0.0_pReal) + lattice_DamageDiffusion33(3,3,p) = config_phase(p)%getFloat( 'damage_diffusion33',defaultVal=0.0_pReal) + lattice_DamageMobility(p) = config_phase(p)%getFloat( 'damage_mobility',defaultVal=0.0_pReal) + lattice_vacancyfluxDiffusion33(1,1,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion11',defaultVal=0.0_pReal) + lattice_vacancyfluxDiffusion33(2,2,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion22',defaultVal=0.0_pReal) + lattice_vacancyfluxDiffusion33(3,3,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion33',defaultVal=0.0_pReal) + lattice_vacancyfluxMobility33(1,1,p) = config_phase(p)%getFloat( 'vacancyflux_mobility11',defaultVal=0.0_pReal) + lattice_vacancyfluxMobility33(2,2,p) = config_phase(p)%getFloat( 'vacancyflux_mobility22',defaultVal=0.0_pReal) + lattice_vacancyfluxMobility33(3,3,p) = config_phase(p)%getFloat( 'vacancyflux_mobility33',defaultVal=0.0_pReal) + lattice_PorosityDiffusion33(1,1,p) = config_phase(p)%getFloat( 'porosity_diffusion11',defaultVal=0.0_pReal) + lattice_PorosityDiffusion33(2,2,p) = config_phase(p)%getFloat( 'porosity_diffusion22',defaultVal=0.0_pReal) + lattice_PorosityDiffusion33(3,3,p) = config_phase(p)%getFloat( 'porosity_diffusion33',defaultVal=0.0_pReal) + lattice_PorosityMobility(p) = config_phase(p)%getFloat( 'porosity_mobility',defaultVal=0.0_pReal) + lattice_hydrogenfluxDiffusion33(1,1,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion11',defaultVal=0.0_pReal) + lattice_hydrogenfluxDiffusion33(2,2,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion22',defaultVal=0.0_pReal) + lattice_hydrogenfluxDiffusion33(3,3,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion33',defaultVal=0.0_pReal) + lattice_hydrogenfluxMobility33(1,1,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility11',defaultVal=0.0_pReal) + lattice_hydrogenfluxMobility33(2,2,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility22',defaultVal=0.0_pReal) + lattice_hydrogenfluxMobility33(3,3,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility33',defaultVal=0.0_pReal) + lattice_equilibriumVacancyConcentration(p) = config_phase(p)%getFloat( 'vacancy_eqcv',defaultVal=0.0_pReal) + lattice_equilibriumHydrogenConcentration(p) = config_phase(p)%getFloat( 'hydrogen_eqch',defaultVal=0.0_pReal) enddo + do i = 1_pInt,Nphases if ((CoverA(i) < 1.0_pReal .or. CoverA(i) > 2.0_pReal) & .and. lattice_structure(i) == LATTICE_hex_ID) call IO_error(131_pInt,el=i) ! checking physical significance of c/a @@ -1682,16 +1628,16 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) myNtwin = lattice_fcc_Ntwin myNtrans = lattice_fcc_Ntrans myNcleavage = lattice_fcc_Ncleavage - do i = 1_pInt,myNslip ! assign slip system vectors + do i = 1_pInt,myNslip ! assign slip system vectors sd(1:3,i) = lattice_fcc_systemSlip(1:3,i) sn(1:3,i) = lattice_fcc_systemSlip(4:6,i) enddo - do i = 1_pInt,myNtwin ! assign twin system vectors and shears + do i = 1_pInt,myNtwin ! assign twin system vectors and shears td(1:3,i) = lattice_fcc_systemTwin(1:3,i) tn(1:3,i) = lattice_fcc_systemTwin(4:6,i) ts(i) = lattice_fcc_shearTwin(i) enddo - do i = 1_pInt, myNcleavage ! assign cleavage system vectors + do i = 1_pInt, myNcleavage ! assign cleavage system vectors cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/norm2(lattice_fcc_systemCleavage(1:3,i)) cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/norm2(lattice_fcc_systemCleavage(4:6,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) @@ -1699,16 +1645,16 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) ! Phase transformation select case(trans_lattice_structure(myPhase)) - case (LATTICE_bcc_ID) ! fcc to bcc transformation + case (LATTICE_bcc_ID) ! fcc to bcc transformation do i = 1_pInt,myNtrans - Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation + Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation lattice_fccTobcc_systemTrans(4,i)*INRAD) - Btr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_bainRot(1:3,i), & ! Rotation of fcc to Bain coordinate system + Btr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_bainRot(1:3,i), & ! Rotation of fcc to Bain coordinate system lattice_fccTobcc_bainRot(4,i)*INRAD) xtr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(1:3,i),pReal) ytr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(4:6,i),pReal) ztr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(7:9,i),pReal) - Utr(1:3,1:3,i) = 0.0_pReal ! Bain deformation + Utr(1:3,1:3,i) = 0.0_pReal ! Bain deformation if ((a_fcc > 0.0_pReal) .and. (a_bcc > 0.0_pReal)) then Utr(1:3,1:3,i) = (a_bcc/a_fcc)*math_tensorproduct33(xtr(1:3,i), xtr(1:3,i)) + & sqrt(2.0_pReal)*(a_bcc/a_fcc)*math_tensorproduct33(ytr(1:3,i), ytr(1:3,i)) + & From a908e663060c8cbb9544d491c543b3843606c695 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 30 Jul 2018 11:45:16 +0200 Subject: [PATCH 10/88] WIP: reading in new style --- src/homogenization.f90 | 1 - src/lattice.f90 | 25 ++++++++++++------------- src/numerics.f90 | 5 ----- 3 files changed, 12 insertions(+), 19 deletions(-) diff --git a/src/homogenization.f90 b/src/homogenization.f90 index 75330e86c..3565999a8 100644 --- a/src/homogenization.f90 +++ b/src/homogenization.f90 @@ -494,7 +494,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt) subStepMinHomog, & subStepSizeHomog, & stepIncreaseHomog, & - nHomog, & nMPstate use math, only: & math_transpose33 diff --git a/src/lattice.f90 b/src/lattice.f90 index 07f230358..a0717659e 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -1379,13 +1379,14 @@ subroutine lattice_init lattice_structure(p) = LATTICE_ort_ID end select -! case('trans_lattice_structure') -! select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) -! case('bcc') -! trans_lattice_structure(section) = LATTICE_bcc_ID -! case('hex','hexagonal') -! trans_lattice_structure(section) = LATTICE_hex_ID -! end select + tag = 'undefined' + tag = config_phase(p)%getString('trans_lattice_structure',defaultVal=tag) + select case(trim(tag)) + case('bcc') + trans_lattice_structure(section) = LATTICE_bcc_ID + case('hex','hexagonal') + trans_lattice_structure(section) = LATTICE_hex_ID + end select lattice_C66(1,1,p) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal) lattice_C66(1,2,p) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal) @@ -1411,12 +1412,10 @@ subroutine lattice_init a_fcc(p) = config_phase(p)%getFloat('a_fcc',defaultVal=0.0_pReal) a_bcc(p) = config_phase(p)%getFloat('a_bcc',defaultVal=0.0_pReal) -! case ('thermal_conductivity11') -! lattice_thermalConductivity33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('thermal_conductivity22') -! lattice_thermalConductivity33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) -! case ('thermal_conductivity33') -! lattice_thermalConductivity33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) + lattice_thermalConductivity33(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11') + lattice_thermalConductivity33(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22') + lattice_thermalConductivity33(3,3,p) = config_phase(p)%getFloat('thermal_conductivity33') + ! case ('thermal_expansion11') ! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) ! lattice_thermalExpansion33(1,1,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) diff --git a/src/numerics.f90 b/src/numerics.f90 index 8de664248..56da2041e 100644 --- a/src/numerics.f90 +++ b/src/numerics.f90 @@ -16,7 +16,6 @@ module numerics integer(pInt), protected, public :: & iJacoStiffness = 1_pInt, & !< frequency of stiffness update iJacoLpresiduum = 1_pInt, & !< frequency of Jacobian update of residuum in Lp - nHomog = 20_pInt, & !< homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog") nMPstate = 10_pInt, & !< materialpoint state loop limit nCryst = 20_pInt, & !< crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst") nState = 10_pInt, & !< state loop limit @@ -284,8 +283,6 @@ subroutine numerics_init pert_Fg = IO_floatValue(line,chunkPos,2_pInt) case ('pert_method') pert_method = IO_intValue(line,chunkPos,2_pInt) - case ('nhomog') - nHomog = IO_intValue(line,chunkPos,2_pInt) case ('nmpstate') nMPstate = IO_intValue(line,chunkPos,2_pInt) case ('ncryst') @@ -536,7 +533,6 @@ subroutine numerics_init write(6,'(a24,1x,L8)') ' use ping pong scheme: ',usepingpong write(6,'(a24,1x,es8.1,/)')' unitlength: ',numerics_unitlength - write(6,'(a24,1x,i8)') ' nHomog: ',nHomog write(6,'(a24,1x,es8.1)') ' subStepMinHomog: ',subStepMinHomog write(6,'(a24,1x,es8.1)') ' subStepSizeHomog: ',subStepSizeHomog write(6,'(a24,1x,es8.1)') ' stepIncreaseHomog: ',stepIncreaseHomog @@ -646,7 +642,6 @@ subroutine numerics_init if (pert_Fg <= 0.0_pReal) call IO_error(301_pInt,ext_msg='pert_Fg') if (pert_method <= 0_pInt .or. pert_method >= 4_pInt) & call IO_error(301_pInt,ext_msg='pert_method') - if (nHomog < 1_pInt) call IO_error(301_pInt,ext_msg='nHomog') if (nMPstate < 1_pInt) call IO_error(301_pInt,ext_msg='nMPstate') if (nCryst < 1_pInt) call IO_error(301_pInt,ext_msg='nCryst') if (nState < 1_pInt) call IO_error(301_pInt,ext_msg='nState') From af931a78c7c779405ab213ac5610bebae58cf7f2 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Fri, 3 Aug 2018 08:09:28 +0200 Subject: [PATCH 11/88] finalizing reading in --- src/lattice.f90 | 19 +++++++------------ 1 file changed, 7 insertions(+), 12 deletions(-) diff --git a/src/lattice.f90 b/src/lattice.f90 index a0717659e..e5fde8be8 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -1276,6 +1276,7 @@ subroutine lattice_init tag = '' integer(pInt) :: section = 0_pInt,i,p real(pReal), dimension(:), allocatable :: & + temp, & CoverA, & !< c/a ratio for low symmetry type lattice CoverA_trans, & !< c/a ratio for transformed hex type lattice a_fcc, & !< lattice parameter a for fcc austenite @@ -1416,18 +1417,12 @@ subroutine lattice_init lattice_thermalConductivity33(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22') lattice_thermalConductivity33(3,3,p) = config_phase(p)%getFloat('thermal_conductivity33') -! case ('thermal_expansion11') -! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) -! lattice_thermalExpansion33(1,1,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) -! enddo -! case ('thermal_expansion22') -! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) -! lattice_thermalExpansion33(2,2,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) -! enddo -! case ('thermal_expansion33') -! do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T) -! lattice_thermalExpansion33(3,3,i-1_pInt,section) = IO_floatValue(line,chunkPos,i) -! enddo + temp = config_phase(p)%getFloats('thermal_expansion11') ! read up to three parameters (constant, linear, quadratic with T) + lattice_thermalExpansion33(1,1,1:size(temp),p) = temp + temp = config_phase(p)%getFloats('thermal_expansion22') ! read up to three parameters (constant, linear, quadratic with T) + lattice_thermalExpansion33(2,2,1:size(temp),p) = temp + temp = config_phase(p)%getFloats('thermal_expansion33') ! read up to three parameters (constant, linear, quadratic with T) + lattice_thermalExpansion33(3,3,1:size(temp),p) = temp lattice_specificHeat(p) = config_phase(p)%getFloat( 'specific_heat',defaultVal=0.0_pReal) lattice_vacancyFormationEnergy(p) = config_phase(p)%getFloat( 'vacancyformationenergy',defaultVal=0.0_pReal) From c2f97095670a0f85538672cd683e52361e38adc4 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Fri, 3 Aug 2018 08:42:26 +0200 Subject: [PATCH 12/88] leaner, most of it also supported by older gcc --- src/lattice.f90 | 66 ++++++++++++++++++++++++++----------------------- 1 file changed, 35 insertions(+), 31 deletions(-) diff --git a/src/lattice.f90 b/src/lattice.f90 index e5fde8be8..f75745433 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -1054,40 +1054,44 @@ module lattice ],pReal),[ 3_pInt + 3_pInt,LATTICE_ortho_Ncleavage]) integer(pInt), parameter, public :: & - LATTICE_maxNslip = maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip, & - LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures - LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin, & - LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures - LATTICE_maxNnonSchmid = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid, & - LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid, & - LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures - LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans, & - LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]), &!< max # of transformation systems over lattice structures - LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, & - LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage, & - LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]), & !< max # of cleavage systems over lattice structures - LATTICE_maxNinteraction = maxval([ & - maxval(lattice_fcc_interactionSlipSlip), & - maxval(lattice_bcc_interactionSlipSlip), & - maxval(lattice_hex_interactionSlipSlip), & - maxval(lattice_bct_interactionSlipSlip), & + LATTICE_maxNslip = max(LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip, & + LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip), & !< max # of slip systems over lattice structures + LATTICE_maxNtwin = max(LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin, & + LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin), & !< max # of twin systems over lattice structures + LATTICE_maxNnonSchmid = max(LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid, & + LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid, & + LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid), & !< max # of non-Schmid contributions over lattice structures + LATTICE_maxNtrans = max(LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans, & + LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans), & !< max # of transformation systems over lattice structures + LATTICE_maxNcleavage = max(LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, & + LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage, & + LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage), & !< max # of cleavage systems over lattice structures +#if defined(__GFORTRAN__) + ! only supported in gcc 8 + LATTICE_maxNinteraction = 182_pInt +#else + LATTICE_maxNinteraction = max(& + maxval(lattice_fcc_interactionSlipSlip), & + maxval(lattice_bcc_interactionSlipSlip), & + maxval(lattice_hex_interactionSlipSlip), & + maxval(lattice_bct_interactionSlipSlip), & ! - maxval(lattice_fcc_interactionSlipTwin), & - maxval(lattice_bcc_interactionSlipTwin), & - maxval(lattice_hex_interactionSlipTwin), & - ! maxval(lattice_bct_interactionSlipTwin), & + maxval(lattice_fcc_interactionSlipTwin), & + maxval(lattice_bcc_interactionSlipTwin), & + maxval(lattice_hex_interactionSlipTwin), & + !maxval(lattice_bct_interactionSlipTwin), & ! - maxval(lattice_fcc_interactionTwinSlip), & - maxval(lattice_bcc_interactionTwinSlip), & - maxval(lattice_hex_interactionTwinSlip), & - ! maxval(lattice_bct_interactionTwinSlip), & + maxval(lattice_fcc_interactionTwinSlip), & + maxval(lattice_bcc_interactionTwinSlip), & + maxval(lattice_hex_interactionTwinSlip), & + !maxval(lattice_bct_interactionTwinSlip), & ! - maxval(lattice_fcc_interactionTwinTwin), & - maxval(lattice_bcc_interactionTwinTwin), & - maxval(lattice_hex_interactionTwinTwin) & - ! maxval(lattice_bct_interactionTwinTwin))) - ]) !< max # of interaction types (in hardening matrix part) - + maxval(lattice_fcc_interactionTwinTwin), & + maxval(lattice_bcc_interactionTwinTwin), & + maxval(lattice_hex_interactionTwinTwin) & + !maxval(lattice_bct_interactionTwinTwin))) + ) !< max # of interaction types (in hardening matrix part) +#endif real(pReal), dimension(:,:,:), allocatable, public, protected :: & lattice_C66, lattice_trans_C66 real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: & From 8edeeaf2135acf428990ba8098db641bc8ff4ad7 Mon Sep 17 00:00:00 2001 From: Philip Eisenlohr Date: Fri, 3 Aug 2018 19:39:14 -0400 Subject: [PATCH 13/88] renaming of p_vec and friends to names based on "group" --- src/material.f90 | 10 +++++----- src/prec.f90 | 8 ++++---- src/vacancyflux_cahnhilliard.f90 | 4 ++-- 3 files changed, 11 insertions(+), 11 deletions(-) diff --git a/src/material.f90 b/src/material.f90 index d71fbb37a..c2c52aaa6 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -16,8 +16,8 @@ module material tSourceState, & tHomogMapping, & tPhaseMapping, & - p_vec, & - p_intvec + group_scalar, & + group_int implicit none private @@ -268,7 +268,7 @@ module material porosityMapping, & !< mapping for porosity state/fields hydrogenfluxMapping !< mapping for hydrogen conc state/fields - type(p_vec), allocatable, dimension(:), public :: & + type(group_scalar), allocatable, dimension(:), public :: & temperature, & !< temperature field damage, & !< damage field vacancyConc, & !< vacancy conc field @@ -1120,8 +1120,8 @@ subroutine material_populateGrains phaseID,textureID,dGrains,myNgrains,myNorientations,myNconstituents, & grain,constituentGrain,ipGrain,symExtension, ip real(pReal) :: deviation,extreme,rnd - integer(pInt), dimension (:,:), allocatable :: Nelems ! counts number of elements in homog, micro array - type(p_intvec), dimension (:,:), allocatable :: elemsOfHomogMicro ! lists element number in homog, micro array + integer(pInt), dimension (:,:), allocatable :: Nelems ! counts number of elements in homog, micro array + type(group_int), dimension (:,:), allocatable :: elemsOfHomogMicro ! lists element number in homog, micro array myDebug = debug_level(debug_material) diff --git a/src/prec.f90 b/src/prec.f90 index 2cdc533b6..f5b41b873 100644 --- a/src/prec.f90 +++ b/src/prec.f90 @@ -28,13 +28,13 @@ module prec integer(pInt), allocatable, dimension(:) :: realloc_lhs_test - type, public :: p_vec !< variable length datatype used for storage of state + type, public :: group_scalar !< variable length datatype used for storage of state real(pReal), dimension(:), pointer :: p - end type p_vec + end type group_scalar - type, public :: p_intvec + type, public :: group_int integer(pInt), dimension(:), pointer :: p - end type p_intvec + end type group_int !http://stackoverflow.com/questions/3948210/can-i-have-a-pointer-to-an-item-in-an-allocatable-array type, public :: tState diff --git a/src/vacancyflux_cahnhilliard.f90 b/src/vacancyflux_cahnhilliard.f90 index cde2cb233..96fd50d64 100644 --- a/src/vacancyflux_cahnhilliard.f90 +++ b/src/vacancyflux_cahnhilliard.f90 @@ -7,7 +7,7 @@ module vacancyflux_cahnhilliard use prec, only: & pReal, & pInt, & - p_vec + group_scalar implicit none private @@ -26,7 +26,7 @@ module vacancyflux_cahnhilliard real(pReal), dimension(:), allocatable, private :: & vacancyflux_cahnhilliard_flucAmplitude - type(p_vec), dimension(:), allocatable, private :: & + type(group_scalar), dimension(:), allocatable, private :: & vacancyflux_cahnhilliard_thermalFluc real(pReal), parameter, private :: & From 20d1264d0705a30e77c4fd5d01532d69b7c09724 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 4 Aug 2018 13:58:01 +0200 Subject: [PATCH 14/88] small improvements default case of error handling, checking for recursion limit, some comments to also understand it later --- src/IO.f90 | 68 +++++++++++++++++++++++++++++++++++------------------- 1 file changed, 44 insertions(+), 24 deletions(-) diff --git a/src/IO.f90 b/src/IO.f90 index 94e429324..c9e93b498 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -176,48 +176,65 @@ end function IO_read !> @brief recursively reads a text file. !! Recursion is triggered by "{path/to/inputfile}" in a line !-------------------------------------------------------------------------------------------------- -recursive function IO_recursiveRead(fileName) result(fileContent) +recursive function IO_recursiveRead(fileName,cnt) result(fileContent) implicit none - character(len=*), intent(in) :: fileName - character(len=256), dimension(:), allocatable :: fileContent + character(len=*), intent(in) :: fileName + integer(pInt), intent(in), optional :: cnt !< recursion counter + character(len=256), dimension(:), allocatable :: fileContent !< file content, separated per lines character(len=256), dimension(:), allocatable :: includedContent - character(len=256) :: line - character(len=:), allocatable :: rawData - integer(pInt) :: fileLength, fileUnit,startPos,endPos,& - myTotalLines,l,includedLines, missingLines,i + character(len=256) :: line + character(len=256), parameter :: dummy = 'https://damask.mpie.de' !< to fill up remaining array + character(len=:), allocatable :: rawData + integer(pInt) :: & + fileLength, & + fileUnit, & + startPos, endPos, & + myTotalLines, & !< # lines read from file without include statements + includedLines, & !< # lines included from other file(s) + missingLines, & !< # lines missing from current file + l,i + if (merge(cnt,0_pInt,present(cnt))>10_pInt) call IO_error(106_pInt,ext_msg=trim(fileName)) + +!-------------------------------------------------------------------------------------------------- +! read data as stream inquire(file = fileName, size=fileLength) open(newunit=fileUnit, file = fileName, access = "STREAM") allocate(character(len=fileLength)::rawData) read(fileUnit) rawData close(fileUnit) - myTotalLines = 0 - do l=1, len(rawData) +!-------------------------------------------------------------------------------------------------- +! count lines to allocate string array + myTotalLines = 0_pInt + do l=1_pInt, len(rawData) if (rawData(l:l) == new_line('')) myTotalLines = myTotalLines+1 enddo allocate(fileContent(myTotalLines)) - startPos = 1 - endPos = 0 +!-------------------------------------------------------------------------------------------------- +! split raw data at end of line and handle includes + startPos = 1_pInt + endPos = 0_pInt - includedLines=0 - l=0 + includedLines=0_pInt + l=0_pInt do while (startPos <= len(rawData)) - l = l + 1 + l = l + 1_pInt endPos = endPos + scan(rawData(startPos:),new_line('')) - if(endPos - startPos >256) write(6,*) 'mist' - line = rawData(startPos:endPos-1) - startPos = endPos + 1 + if(endPos - startPos >256) call IO_error(107_pInt,ext_msg=trim(fileName)) + line = rawData(startPos:endPos-1_pInt) + startPos = endPos + 1_pInt recursion: if(scan(trim(line),'{') < scan(trim(line),'}')) then - myTotalLines = myTotalLines - 1 - includedContent = IO_recursiveRead(trim(line(scan(line,'{')+1:scan(line,'}')-1))) - includedLines = includedLines +size(includedContent) - missingLines = myTotalLines+includedLines - size(fileContent(1:l-1)) -size(includedContent) - fileContent = [fileContent(1:l-1),includedContent,[(line,i=1,missingLines)]] - l=l-1+size(includedContent) + myTotalLines = myTotalLines - 1_pInt + includedContent = IO_recursiveRead(trim(line(scan(line,'{')+1_pInt:scan(line,'}')-1_pInt)), & + merge(cnt,1_pInt,present(cnt))) ! to track recursion depth + includedLines = includedLines + size(includedContent) + missingLines = myTotalLines + includedLines - size(fileContent(1:l-1)) -size(includedContent) + fileContent = [ fileContent(1:l-1_pInt), includedContent, [(dummy,i=1,missingLines)] ] ! add content and grow array + l = l - 1_pInt + size(includedContent) else recursion fileContent(l) = line endif recursion @@ -226,6 +243,7 @@ recursive function IO_recursiveRead(fileName) result(fileContent) end function IO_recursiveRead + !-------------------------------------------------------------------------------------------------- !> @brief checks if unit is opened for reading, if true rewinds. Otherwise stops with !! error message @@ -233,7 +251,7 @@ end function IO_recursiveRead subroutine IO_checkAndRewind(fileUnit) implicit none - integer(pInt), intent(in) :: fileUnit !< file unit + integer(pInt), intent(in) :: fileUnit !< file unit logical :: fileOpened character(len=15) :: fileRead @@ -1568,6 +1586,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg) msg = 'unknown output:' case (106_pInt) msg = 'working directory does not exist:' + case (107_pInt) + msg = 'line length exceeds limit of 256' !-------------------------------------------------------------------------------------------------- ! lattice error messages From e6d5f1926fbab636eb3e62a3d1993d7f67e1368c Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 4 Aug 2018 14:35:57 +0200 Subject: [PATCH 15/88] issue of heap size still not finally resolved --- env/DAMASK.csh | 4 +++- env/DAMASK.sh | 4 +++- env/DAMASK.zsh | 4 +++- 3 files changed, 9 insertions(+), 3 deletions(-) diff --git a/env/DAMASK.csh b/env/DAMASK.csh index 26e2dd8a2..07b4b6817 100644 --- a/env/DAMASK.csh +++ b/env/DAMASK.csh @@ -19,7 +19,9 @@ if ( "x$DAMASK_NUM_THREADS" == "x" ) then endif # currently, there is no information that unlimited causes problems -# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it +# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it +# more info https://jblevins.org/log/segfault +# https://stackoverflow.com/questions/79923/what-and-where-are-the-stack-and-heap # http://superuser.com/questions/220059/what-parameters-has-ulimit limit datasize unlimited # maximum heap size (kB) limit stacksize unlimited # maximum stack size (kB) diff --git a/env/DAMASK.sh b/env/DAMASK.sh index 509f5f1b7..663e9a4b3 100644 --- a/env/DAMASK.sh +++ b/env/DAMASK.sh @@ -42,7 +42,9 @@ PROCESSING=$(type -p postResults || true 2>/dev/null) [ "x$DAMASK_NUM_THREADS" == "x" ] && DAMASK_NUM_THREADS=1 # currently, there is no information that unlimited causes problems -# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it +# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it +# more info https://jblevins.org/log/segfault +# https://stackoverflow.com/questions/79923/what-and-where-are-the-stack-and-heap # http://superuser.com/questions/220059/what-parameters-has-ulimit ulimit -d unlimited 2>/dev/null # maximum heap size (kB) ulimit -s unlimited 2>/dev/null # maximum stack size (kB) diff --git a/env/DAMASK.zsh b/env/DAMASK.zsh index 3ceeb116a..43f682865 100644 --- a/env/DAMASK.zsh +++ b/env/DAMASK.zsh @@ -33,7 +33,9 @@ PROCESSING=$(which postResults || true 2>/dev/null) [ "x$DAMASK_NUM_THREADS" = "x" ] && DAMASK_NUM_THREADS=1 # currently, there is no information that unlimited causes problems -# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it +# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it +# more info https://jblevins.org/log/segfault +# https://stackoverflow.com/questions/79923/what-and-where-are-the-stack-and-heap # http://superuser.com/questions/220059/what-parameters-has-ulimit ulimit -d unlimited 2>/dev/null # maximum heap size (kB) ulimit -s unlimited 2>/dev/null # maximum stack size (kB) From 9360c171a1eb15590abcdfdb5652f764b25e05b8 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 4 Aug 2018 19:39:50 +0200 Subject: [PATCH 16/88] polished for merge access to array(n+m:) is safe for array of size n with m>1 --- src/config.f90 | 24 ++++++++++++++++-------- 1 file changed, 16 insertions(+), 8 deletions(-) diff --git a/src/config.f90 b/src/config.f90 index 6c92ff95a..c99b14c00 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -107,13 +107,13 @@ subroutine config_init() debug_levelBasic implicit none - integer(pInt) :: myDebug,i + integer(pInt) :: myDebug,i character(len=256) :: & line, & part character(len=256), dimension(:), allocatable :: fileContent - logical :: jobSpecificConfig + logical :: fileExists write(6,'(/,a)') ' <<<+- config init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() @@ -121,12 +121,12 @@ subroutine config_init() myDebug = debug_level(debug_material) - inquire(file=trim(getSolverJobName())//'.'//material_localFileExt,exist=jobSpecificConfig) - if(jobSpecificConfig) then + inquire(file=trim(getSolverJobName())//'.'//material_localFileExt,exist=fileExists) + if(fileExists) then fileContent = IO_recursiveRead(trim(getSolverJobName())//'.'//material_localFileExt) else - inquire(file='material.config',exist=jobSpecificConfig) - if(.not. jobSpecificConfig) call IO_error(0_pInt) + inquire(file='material.config',exist=fileExists) + if(.not. fileExists) call IO_error(100_pInt,ext_msg='material.config') fileContent = IO_recursiveRead('material.config') endif @@ -136,7 +136,7 @@ subroutine config_init() select case (trim(part)) case (trim(material_partPhase)) - call parseFile(line,phase_name,config_phase,fileContent(i+1:)) !(i+1:) save for empty part at (at end of file)? + call parseFile(line,phase_name,config_phase,fileContent(i+1:)) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase parsed'; flush(6) case (trim(material_partMicrostructure)) @@ -158,7 +158,6 @@ subroutine config_init() end select enddo - deallocate(fileContent) material_Nhomogenization = size(config_homogenization) if (material_Nhomogenization < 1_pInt) call IO_error(160_pInt,ext_msg=material_partHomogenization) @@ -233,6 +232,9 @@ subroutine parseFile(line,& end subroutine parseFile +!-------------------------------------------------------------------------------------------------- +!> @brief deallocates the linked lists that store the content of the configuration files +!-------------------------------------------------------------------------------------------------- subroutine config_deallocate(what) use IO, only: & IO_error @@ -281,6 +283,12 @@ subroutine config_deallocate(what) end subroutine config_deallocate +!################################################################################################## +! The folowing functions are part of the tPartitionedStringList object +!################################################################################################## + + + !-------------------------------------------------------------------------------------------------- !> @brief add element !> @details Adds a string together with the start/end position of chunks in this string. The new From 661636d83ec0b532635c8a6e400f1b55c03541b7 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 4 Aug 2018 22:53:56 +0200 Subject: [PATCH 17/88] default values needed to suppress error in case of missing key --- src/lattice.f90 | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/lattice.f90 b/src/lattice.f90 index f75745433..2b7fe5774 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -1417,15 +1417,15 @@ subroutine lattice_init a_fcc(p) = config_phase(p)%getFloat('a_fcc',defaultVal=0.0_pReal) a_bcc(p) = config_phase(p)%getFloat('a_bcc',defaultVal=0.0_pReal) - lattice_thermalConductivity33(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11') - lattice_thermalConductivity33(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22') - lattice_thermalConductivity33(3,3,p) = config_phase(p)%getFloat('thermal_conductivity33') + lattice_thermalConductivity33(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11',defaultVal=0.0_pReal) + lattice_thermalConductivity33(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22',defaultVal=0.0_pReal) + lattice_thermalConductivity33(3,3,p) = config_phase(p)%getFloat('thermal_conductivity33',defaultVal=0.0_pReal) - temp = config_phase(p)%getFloats('thermal_expansion11') ! read up to three parameters (constant, linear, quadratic with T) + temp = config_phase(p)%getFloats('thermal_expansion11',defaultVal=[0.0_pReal]) ! read up to three parameters (constant, linear, quadratic with T) lattice_thermalExpansion33(1,1,1:size(temp),p) = temp - temp = config_phase(p)%getFloats('thermal_expansion22') ! read up to three parameters (constant, linear, quadratic with T) + temp = config_phase(p)%getFloats('thermal_expansion22',defaultVal=[0.0_pReal]) ! read up to three parameters (constant, linear, quadratic with T) lattice_thermalExpansion33(2,2,1:size(temp),p) = temp - temp = config_phase(p)%getFloats('thermal_expansion33') ! read up to three parameters (constant, linear, quadratic with T) + temp = config_phase(p)%getFloats('thermal_expansion33',defaultVal=[0.0_pReal]) ! read up to three parameters (constant, linear, quadratic with T) lattice_thermalExpansion33(3,3,1:size(temp),p) = temp lattice_specificHeat(p) = config_phase(p)%getFloat( 'specific_heat',defaultVal=0.0_pReal) From 60fc47ca2a41bc135ebca48a724e4a840fc4cfae Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 5 Aug 2018 09:41:27 +0200 Subject: [PATCH 18/88] unused import --- src/spectral_thermal.f90 | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/spectral_thermal.f90 b/src/spectral_thermal.f90 index 8e5b95ab9..4275c9533 100644 --- a/src/spectral_thermal.f90 +++ b/src/spectral_thermal.f90 @@ -65,8 +65,6 @@ subroutine spectral_thermal_init compiler_options #endif use IO, only: & - IO_intOut, & - IO_read_realFile, & IO_timeStamp use spectral_utilities, only: & wgt From c0adb613504586adec9252f3796f285612eb8058 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 5 Aug 2018 10:41:01 +0200 Subject: [PATCH 19/88] outdated description --- src/spectral_interface.f90 | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/src/spectral_interface.f90 b/src/spectral_interface.f90 index 1ab92a178..c3cb9141b 100644 --- a/src/spectral_interface.f90 +++ b/src/spectral_interface.f90 @@ -4,9 +4,8 @@ !> @brief Interfacing between the spectral solver and the material subroutines provided !! by DAMASK !> @details Interfacing between the spectral solver and the material subroutines provided -!> by DAMASK. Interpretating the command line arguments or, in case of called from f2py, -!> the arguments parsed to the init routine to get load case, geometry file, working -!> directory, etc. +!> by DAMASK. Interpretating the command line arguments to get load case, geometry file, +!> and working directory. !-------------------------------------------------------------------------------------------------- module DAMASK_interface use prec, only: & From 5337fb1229baab5e6a5e18fc3daf2ee0a138981f Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 5 Aug 2018 11:08:17 +0200 Subject: [PATCH 20/88] old runtime debugging leftovers --- src/constitutive.f90 | 15 --------------- 1 file changed, 15 deletions(-) diff --git a/src/constitutive.f90 b/src/constitutive.f90 index 9c3989a9c..7833f70cf 100644 --- a/src/constitutive.f90 +++ b/src/constitutive.f90 @@ -864,19 +864,11 @@ subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfra FpArray !< plastic deformation gradient real(pReal), intent(in), dimension(6) :: & Tstar_v !< 2nd Piola Kirchhoff stress tensor (Mandel) - integer(pLongInt) :: & - tick = 0_pLongInt, & - tock = 0_pLongInt, & - tickrate, & - maxticks integer(pInt) :: & ho, & !< homogenization tme, & !< thermal member position s !< counter in source loop - if (iand(debug_level(debug_constitutive), debug_levelBasic) /= 0_pInt) & - call system_clock(count=tick,count_rate=tickrate,count_max=maxticks) - ho = material_homog( ip,el) tme = thermalMapping(ho)%p(ip,el) @@ -957,13 +949,6 @@ subroutine constitutive_collectDeltaState(Tstar_v, Fe, ipc, ip, el) Fe !< elastic deformation gradient integer(pInt) :: & s !< counter in source loop - integer(pLongInt) :: & - tick, tock, & - tickrate, & - maxticks - - if (iand(debug_level(debug_constitutive), debug_levelBasic) /= 0_pInt) & - call system_clock(count=tick,count_rate=tickrate,count_max=maxticks) plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el))) case (PLASTICITY_KINEHARDENING_ID) plasticityType From 686f0fe801abce250794f28eaccf8b58ef65a684 Mon Sep 17 00:00:00 2001 From: Test User Date: Sun, 5 Aug 2018 15:22:24 +0200 Subject: [PATCH 21/88] [skip ci] updated version information after successful test of v2.0.2-349-gd623d037 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 6ab575d5c..7f5defebc 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-282-gc05337a2 +v2.0.2-349-gd623d037 From 8173b8ced1f01a5b278efe579a4f54baa3a811ff Mon Sep 17 00:00:00 2001 From: Test User Date: Sun, 5 Aug 2018 22:35:17 +0200 Subject: [PATCH 22/88] [skip ci] updated version information after successful test of v2.0.2-350-g2be13b00 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 6ab575d5c..f5b06264c 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-282-gc05337a2 +v2.0.2-350-g2be13b00 From 80841adcbbfad9b461df0c3132abb1b0bd631533 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 5 Aug 2018 22:50:21 +0200 Subject: [PATCH 23/88] support python 3 soon --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index 3d5f71743..737427a96 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 3d5f71743d97eadb4b7ec3d110fe86bf1d6d83d6 +Subproject commit 737427a967e098e1cc82f69f5447fd1a02ffa855 From 3fbc537b7bbb378c49a737ca10714d74b99e72b1 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 5 Aug 2018 22:50:43 +0200 Subject: [PATCH 24/88] avoid deadlock for master pipelines --- .gitlab-ci.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 0721f1374..114580f8d 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -418,6 +418,9 @@ createTar: script: - cd $(mktemp -d) - $DAMASKROOT/PRIVATE/releasing/deployMe.sh $CI_COMMIT_SHA + except: + - master + - release ################################################################################################### AbaqusStd: From 6c4ae60030190c6ba71981feefcff5c090fd0bf7 Mon Sep 17 00:00:00 2001 From: Test User Date: Thu, 9 Aug 2018 00:03:41 +0200 Subject: [PATCH 25/88] [skip ci] updated version information after successful test of v2.0.2-357-g3fbc537b --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 7f5defebc..104e87fde 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-349-gd623d037 +v2.0.2-357-g3fbc537b From ba215ed9ea99faefb1be819ed2f5cdaf67e87ff2 Mon Sep 17 00:00:00 2001 From: Philip Eisenlohr Date: Mon, 13 Aug 2018 18:27:51 -0400 Subject: [PATCH 26/88] small polish --- src/prec.f90 | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/prec.f90 b/src/prec.f90 index f5b41b873..caf59cfe8 100644 --- a/src/prec.f90 +++ b/src/prec.f90 @@ -41,8 +41,8 @@ module prec integer(pInt) :: & sizeState = 0_pInt, & !< size of state sizeDotState = 0_pInt, & !< size of dot state, i.e. state(1:sizeDot) follows time evolution by dotState rates - offsetDeltaState = 0_pInt, & !< offset of delta state - sizeDeltaState = 0_pInt, & !< size of delta state, i.e. state(offset+1:offset+sizeDot) follows time evolution by deltaState increments + offsetDeltaState = 0_pInt, & !< index offset of delta state + sizeDeltaState = 0_pInt, & !< size of delta state, i.e. state(offset+1:offset+sizeDelta) follows time evolution by deltaState increments sizePostResults = 0_pInt !< size of output data real(pReal), pointer, dimension(:), contiguous :: & atolState @@ -146,7 +146,7 @@ logical elemental pure function dEq(a,b,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C - dEq = merge(.True., .False.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) + dEq = merge(.True.,.False.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) end function dEq @@ -163,7 +163,7 @@ logical elemental pure function dNeq(a,b,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C - dNeq = merge(.False., .True.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) + dNeq = merge(.False.,.True.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) end function dNeq @@ -180,7 +180,7 @@ logical elemental pure function dEq0(a,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.2250738585072014E-308 ! smallest non-denormalized number - dEq0 = merge(.True., .False.,abs(a) <= merge(tol,eps,present(tol))) + dEq0 = merge(.True.,.False.,abs(a) <= merge(tol,eps,present(tol))) end function dEq0 @@ -197,7 +197,7 @@ logical elemental pure function dNeq0(a,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.2250738585072014E-308 ! smallest non-denormalized number - dNeq0 = merge(.False., .True.,abs(a) <= merge(tol,eps,present(tol))) + dNeq0 = merge(.False.,.True.,abs(a) <= merge(tol,eps,present(tol))) end function dNeq0 @@ -215,7 +215,7 @@ logical elemental pure function cEq(a,b,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C - cEq = merge(.True., .False.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) + cEq = merge(.True.,.False.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) end function cEq @@ -233,7 +233,7 @@ logical elemental pure function cNeq(a,b,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C - cNeq = merge(.False., .True.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) + cNeq = merge(.False.,.True.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) end function cNeq end module prec From 2ea894dbbeec0571df07bac2b3c4d007cdc456e2 Mon Sep 17 00:00:00 2001 From: Test User Date: Thu, 16 Aug 2018 03:16:13 +0200 Subject: [PATCH 27/88] [skip ci] updated version information after successful test of v2.0.2-374-g3e4f6598 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 104e87fde..943cac93c 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-357-g3fbc537b +v2.0.2-374-g3e4f6598 From 821860987c22b47be229bdb991c39987adf06d54 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Fri, 17 Aug 2018 00:14:25 +0200 Subject: [PATCH 28/88] copied existing files --- src/DAMASK_FEM.f90 | 664 ++++++++++++++++++++++++++++ src/FEM_interface.f90 | 470 ++++++++++++++++++++ src/FEM_mech.f90 | 992 ++++++++++++++++++++++++++++++++++++++++++ src/FEM_mesh.f90 | 446 +++++++++++++++++++ src/FEM_utilities.f90 | 819 ++++++++++++++++++++++++++++++++++ src/FEM_zoo.f90 | 356 +++++++++++++++ 6 files changed, 3747 insertions(+) create mode 100644 src/DAMASK_FEM.f90 create mode 100644 src/FEM_interface.f90 create mode 100755 src/FEM_mech.f90 create mode 100644 src/FEM_mesh.f90 create mode 100644 src/FEM_utilities.f90 create mode 100644 src/FEM_zoo.f90 diff --git a/src/DAMASK_FEM.f90 b/src/DAMASK_FEM.f90 new file mode 100644 index 000000000..60134f861 --- /dev/null +++ b/src/DAMASK_FEM.f90 @@ -0,0 +1,664 @@ +!-------------------------------------------------------------------------------------------------- +!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH +!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH +!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH +!> @brief Driver controlling inner and outer load case looping of the various FEM solvers +!> @details doing cutbacking, forwarding in case of restart, reporting statistics, writing +!> results +!-------------------------------------------------------------------------------------------------- +program DAMASK_FEM +#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800 + use, intrinsic :: iso_fortran_env, only: & + compiler_version, & + compiler_options +#endif +#include + use PETScsys + use prec, only: & + pInt, & + pLongInt, & + pReal, & + tol_math_check, & + dNeq + use system_routines, only: & + getCWD + use DAMASK_interface, only: & + DAMASK_interface_init, & + loadCaseFile, & + geometryFile, & + getSolverJobName, & + appendToOutFile + use IO, only: & + IO_read, & + IO_isBlank, & + IO_open_file, & + IO_stringPos, & + IO_stringValue, & + IO_floatValue, & + IO_intValue, & + IO_error, & + IO_lc, & + IO_intOut, & + IO_warning, & + IO_timeStamp, & + IO_EOF + use debug, only: & + debug_level, & + debug_spectral, & + debug_levelBasic + use math ! need to include the whole module for FFTW + use mesh, only: & + grid, & + geomSize + use CPFEM2, only: & + CPFEM_initAll + use FEsolving, only: & + restartWrite, & + restartInc + use numerics, only: & + worldrank, & + worldsize, & + stagItMax, & + maxCutBack, & + spectral_solver, & + continueCalculation + use homogenization, only: & + materialpoint_sizeResults, & + materialpoint_results, & + materialpoint_postResults + use material, only: & + thermal_type, & + damage_type, & + THERMAL_conduction_ID, & + DAMAGE_nonlocal_ID + use FEM_utilities + use FEM_mech + + implicit none + +!-------------------------------------------------------------------------------------------------- +! variables related to information from load case and geom file + real(pReal), dimension(9) :: temp_valueVector = 0.0_pReal !< temporarily from loadcase file when reading in tensors (initialize to 0.0) + logical, dimension(9) :: temp_maskVector = .false. !< temporarily from loadcase file when reading in tensors + integer(pInt), parameter :: FILEUNIT = 234_pInt !< file unit, DAMASK IO does not support newunit feature + integer(pInt), allocatable, dimension(:) :: chunkPos + + integer(pInt) :: & + N_t = 0_pInt, & !< # of time indicators found in load case file + N_n = 0_pInt, & !< # of increment specifiers found in load case file + N_def = 0_pInt !< # of rate of deformation specifiers found in load case file + character(len=65536) :: & + line + +!-------------------------------------------------------------------------------------------------- +! loop variables, convergence etc. + real(pReal), dimension(3,3), parameter :: & + ones = 1.0_pReal, & + zeros = 0.0_pReal + integer(pInt), parameter :: & + subStepFactor = 2_pInt !< for each substep, divide the last time increment by 2.0 + real(pReal) :: & + time = 0.0_pReal, & !< elapsed time + time0 = 0.0_pReal, & !< begin of interval + timeinc = 1.0_pReal, & !< current time interval + timeIncOld = 0.0_pReal, & !< previous time interval + remainingLoadCaseTime = 0.0_pReal !< remaining time of current load case + logical :: & + guess, & !< guess along former trajectory + stagIterate + integer(pInt) :: & + i, j, k, l, field, & + errorID, & + cutBackLevel = 0_pInt, & !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$ + stepFraction = 0_pInt !< fraction of current time interval + integer(pInt) :: & + currentLoadcase = 0_pInt, & !< current load case + inc, & !< current increment in current load case + totalIncsCounter = 0_pInt, & !< total # of increments + convergedCounter = 0_pInt, & !< # of converged increments + notConvergedCounter = 0_pInt, & !< # of non-converged increments + resUnit = 0_pInt, & !< file unit for results writing + statUnit = 0_pInt, & !< file unit for statistics output + lastRestartWritten = 0_pInt, & !< total increment # at which last restart information was written + stagIter + character(len=6) :: loadcase_string + character(len=1024) :: & + incInfo, & !< string parsed to solution with information about current load case + workingDir + type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases + type(tSolutionState), allocatable, dimension(:) :: solres + integer(MPI_OFFSET_KIND) :: fileOffset + integer(MPI_OFFSET_KIND), dimension(:), allocatable :: outputSize + integer(pInt), parameter :: maxByteOut = 2147483647-4096 !< limit of one file output write https://trac.mpich.org/projects/mpich/ticket/1742 + integer(pInt), parameter :: maxRealOut = maxByteOut/pReal + integer(pLongInt), dimension(2) :: outputIndex + integer :: ierr + + external :: & + quit + + +!-------------------------------------------------------------------------------------------------- +! init DAMASK (all modules) + call CPFEM_initAll(el = 1_pInt, ip = 1_pInt) + write(6,'(/,a)') ' <<<+- DAMASK_spectral init -+>>>' + write(6,'(/,a,/)') ' Roters et al., Computational Materials Science, 2018' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() +#include "compilation_info.f90" + +!-------------------------------------------------------------------------------------------------- +! initialize field solver information + nActiveFields = 1 + if (any(thermal_type == THERMAL_conduction_ID )) nActiveFields = nActiveFields + 1 + if (any(damage_type == DAMAGE_nonlocal_ID )) nActiveFields = nActiveFields + 1 + allocate(solres(nActiveFields)) + +!-------------------------------------------------------------------------------------------------- +! reading basic information from load case file and allocate data structure containing load cases + call IO_open_file(FILEUNIT,trim(loadCaseFile)) + rewind(FILEUNIT) + do + line = IO_read(FILEUNIT) + if (trim(line) == IO_EOF) exit + if (IO_isBlank(line)) cycle ! skip empty lines + chunkPos = IO_stringPos(line) + do i = 1_pInt, chunkPos(1) ! reading compulsory parameters for loadcase + select case (IO_lc(IO_stringValue(line,chunkPos,i))) + case('l','velocitygrad','velgrad','velocitygradient','fdot','dotf','f') + N_def = N_def + 1_pInt + case('t','time','delta') + N_t = N_t + 1_pInt + case('n','incs','increments','steps','logincs','logincrements','logsteps') + N_n = N_n + 1_pInt + end select + enddo ! count all identifiers to allocate memory and do sanity check + enddo + + if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1_pInt) & ! sanity check + call IO_error(error_ID=837_pInt,ext_msg = trim(loadCaseFile)) ! error message for incomplete loadcase + allocate (loadCases(N_n)) ! array of load cases + loadCases%stress%myType='stress' + + do i = 1, size(loadCases) + allocate(loadCases(i)%ID(nActiveFields)) + field = 1 + loadCases(i)%ID(field) = FIELD_MECH_ID ! mechanical active by default + thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then + field = field + 1 + loadCases(i)%ID(field) = FIELD_THERMAL_ID + endif thermalActive + damageActive: if (any(damage_type == DAMAGE_nonlocal_ID)) then + field = field + 1 + loadCases(i)%ID(field) = FIELD_DAMAGE_ID + endif damageActive + enddo + +!-------------------------------------------------------------------------------------------------- +! reading the load case and assign values to the allocated data structure + rewind(FILEUNIT) + do + line = IO_read(FILEUNIT) + if (trim(line) == IO_EOF) exit + if (IO_isBlank(line)) cycle ! skip empty lines + currentLoadCase = currentLoadCase + 1_pInt + chunkPos = IO_stringPos(line) + do i = 1_pInt, chunkPos(1) + select case (IO_lc(IO_stringValue(line,chunkPos,i))) + case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient','f') ! assign values for the deformation BC matrix + temp_valueVector = 0.0_pReal + if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'fdot'.or. & ! in case of Fdot, set type to fdot + IO_lc(IO_stringValue(line,chunkPos,i)) == 'dotf') then + loadCases(currentLoadCase)%deformation%myType = 'fdot' + else if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'f') then + loadCases(currentLoadCase)%deformation%myType = 'f' + else + loadCases(currentLoadCase)%deformation%myType = 'l' + endif + do j = 1_pInt, 9_pInt + temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not a * + if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable + enddo + loadCases(currentLoadCase)%deformation%maskLogical = & ! logical mask in 3x3 notation + transpose(reshape(temp_maskVector,[ 3,3])) + loadCases(currentLoadCase)%deformation%maskFloat = & ! float (1.0/0.0) mask in 3x3 notation + merge(ones,zeros,loadCases(currentLoadCase)%deformation%maskLogical) + loadCases(currentLoadCase)%deformation%values = math_plain9to33(temp_valueVector) ! values in 3x3 notation + case('p','pk1','piolakirchhoff','stress', 's') + temp_valueVector = 0.0_pReal + do j = 1_pInt, 9_pInt + temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not an asterisk + if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable + enddo + loadCases(currentLoadCase)%stress%maskLogical = transpose(reshape(temp_maskVector,[ 3,3])) + loadCases(currentLoadCase)%stress%maskFloat = merge(ones,zeros,& + loadCases(currentLoadCase)%stress%maskLogical) + loadCases(currentLoadCase)%stress%values = math_plain9to33(temp_valueVector) + case('t','time','delta') ! increment time + loadCases(currentLoadCase)%time = IO_floatValue(line,chunkPos,i+1_pInt) + case('n','incs','increments','steps') ! number of increments + loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1_pInt) + case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling) + loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1_pInt) + loadCases(currentLoadCase)%logscale = 1_pInt + case('freq','frequency','outputfreq') ! frequency of result writings + loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,chunkPos,i+1_pInt) + case('r','restart','restartwrite') ! frequency of writing restart information + loadCases(currentLoadCase)%restartfrequency = & + max(0_pInt,IO_intValue(line,chunkPos,i+1_pInt)) + case('guessreset','dropguessing') + loadCases(currentLoadCase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory + case('euler') ! rotation of currentLoadCase given in euler angles + temp_valueVector = 0.0_pReal + l = 1_pInt ! assuming values given in degrees + k = 1_pInt ! assuming keyword indicating degree/radians present + select case (IO_lc(IO_stringValue(line,chunkPos,i+1_pInt))) + case('deg','degree') + case('rad','radian') ! don't convert from degree to radian + l = 0_pInt + case default + k = 0_pInt + end select + do j = 1_pInt, 3_pInt + temp_valueVector(j) = IO_floatValue(line,chunkPos,i+k+j) + enddo + if (l == 1_pInt) temp_valueVector(1:3) = temp_valueVector(1:3) * inRad ! convert to rad + loadCases(currentLoadCase)%rotation = math_EulerToR(temp_valueVector(1:3)) ! convert rad Eulers to rotation matrix + case('rotation','rot') ! assign values for the rotation of currentLoadCase matrix + temp_valueVector = 0.0_pReal + do j = 1_pInt, 9_pInt + temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) + enddo + loadCases(currentLoadCase)%rotation = math_plain9to33(temp_valueVector) + end select + enddo; enddo + close(FILEUNIT) + +!-------------------------------------------------------------------------------------------------- +! consistency checks and output of load case + loadCases(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadCase + errorID = 0_pInt + if (worldrank == 0) then + checkLoadcases: do currentLoadCase = 1_pInt, size(loadCases) + write (loadcase_string, '(i6)' ) currentLoadCase + write(6,'(1x,a,i6)') 'load case: ', currentLoadCase + if (.not. loadCases(currentLoadCase)%followFormerTrajectory) & + write(6,'(2x,a)') 'drop guessing along trajectory' + if (loadCases(currentLoadCase)%deformation%myType == 'l') then + do j = 1_pInt, 3_pInt + if (any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .true.) .and. & + any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .false.)) & + errorID = 832_pInt ! each row should be either fully or not at all defined + enddo + write(6,'(2x,a)') 'velocity gradient:' + else if (loadCases(currentLoadCase)%deformation%myType == 'f') then + write(6,'(2x,a)') 'deformation gradient at end of load case:' + else + write(6,'(2x,a)') 'deformation gradient rate:' + endif + do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt + if(loadCases(currentLoadCase)%deformation%maskLogical(i,j)) then + write(6,'(2x,f12.7)',advance='no') loadCases(currentLoadCase)%deformation%values(i,j) + else + write(6,'(2x,12a)',advance='no') ' * ' + endif + enddo; write(6,'(/)',advance='no') + enddo + if (any(loadCases(currentLoadCase)%stress%maskLogical .eqv. & + loadCases(currentLoadCase)%deformation%maskLogical)) errorID = 831_pInt ! exclusive or masking only + if (any(loadCases(currentLoadCase)%stress%maskLogical .and. & + transpose(loadCases(currentLoadCase)%stress%maskLogical) .and. & + reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) & + errorID = 838_pInt ! no rotation is allowed by stress BC + write(6,'(2x,a)') 'stress / GPa:' + do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt + if(loadCases(currentLoadCase)%stress%maskLogical(i,j)) then + write(6,'(2x,f12.7)',advance='no') loadCases(currentLoadCase)%stress%values(i,j)*1e-9_pReal + else + write(6,'(2x,12a)',advance='no') ' * ' + endif + enddo; write(6,'(/)',advance='no') + enddo + if (any(abs(math_mul33x33(loadCases(currentLoadCase)%rotation, & + math_transpose33(loadCases(currentLoadCase)%rotation))-math_I3) > & + reshape(spread(tol_math_check,1,9),[ 3,3]))& + .or. abs(math_det33(loadCases(currentLoadCase)%rotation)) > & + 1.0_pReal + tol_math_check) errorID = 846_pInt ! given rotation matrix contains strain + if (any(dNeq(loadCases(currentLoadCase)%rotation, math_I3))) & + write(6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',& + math_transpose33(loadCases(currentLoadCase)%rotation) + if (loadCases(currentLoadCase)%time < 0.0_pReal) errorID = 834_pInt ! negative time increment + write(6,'(2x,a,f12.6)') 'time: ', loadCases(currentLoadCase)%time + if (loadCases(currentLoadCase)%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count + write(6,'(2x,a,i5)') 'increments: ', loadCases(currentLoadCase)%incs + if (loadCases(currentLoadCase)%outputfrequency < 1_pInt) errorID = 836_pInt ! non-positive result frequency + write(6,'(2x,a,i5)') 'output frequency: ', & + loadCases(currentLoadCase)%outputfrequency + write(6,'(2x,a,i5,/)') 'restart frequency: ', & + loadCases(currentLoadCase)%restartfrequency + if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string) ! exit with error message + enddo checkLoadcases + endif + +!-------------------------------------------------------------------------------------------------- +! doing initialization depending on selected solver + call Utilities_init() + do field = 1, nActiveFields + select case (loadCases(1)%ID(field)) + case(FIELD_MECH_ID) + select case (spectral_solver) + case (DAMASK_spectral_SolverBasic_label) + call basic_init + + case (DAMASK_spectral_SolverPolarisation_label) + if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) & + call IO_warning(42_pInt, ext_msg='debug Divergence') + call Polarisation_init + + case default + call IO_error(error_ID = 891_pInt, ext_msg = trim(spectral_solver)) + + end select + + case(FIELD_THERMAL_ID) + call spectral_thermal_init + + case(FIELD_DAMAGE_ID) + call spectral_damage_init() + + end select + enddo + +!-------------------------------------------------------------------------------------------------- +! write header of output file + if (worldrank == 0) then + if (.not. appendToOutFile) then ! after restart, append to existing results file + if (getCWD(workingDir)) call IO_error(106_pInt,ext_msg=trim(workingDir)) + open(newunit=resUnit,file=trim(getSolverJobName())//& + '.spectralOut',form='UNFORMATTED',status='REPLACE') + write(resUnit) 'load:', trim(loadCaseFile) ! ... and write header + write(resUnit) 'workingdir:', trim(workingDir) + write(resUnit) 'geometry:', trim(geometryFile) + write(resUnit) 'grid:', grid + write(resUnit) 'size:', geomSize + write(resUnit) 'materialpoint_sizeResults:', materialpoint_sizeResults + write(resUnit) 'loadcases:', size(loadCases) + write(resUnit) 'frequencies:', loadCases%outputfrequency ! one entry per LoadCase + write(resUnit) 'times:', loadCases%time ! one entry per LoadCase + write(resUnit) 'logscales:', loadCases%logscale + write(resUnit) 'increments:', loadCases%incs ! one entry per LoadCase + write(resUnit) 'startingIncrement:', restartInc ! start with writing out the previous inc + write(resUnit) 'eoh' + close(resUnit) ! end of header + open(newunit=statUnit,file=trim(getSolverJobName())//& + '.sta',form='FORMATTED',status='REPLACE') + write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file + if (iand(debug_level(debug_spectral),debug_levelBasic) /= 0) & + write(6,'(/,a)') ' header of result and statistics file written out' + flush(6) + else ! open new files ... + open(newunit=statUnit,file=trim(getSolverJobName())//& + '.sta',form='FORMATTED', position='APPEND', status='OLD') + endif + endif + +!-------------------------------------------------------------------------------------------------- +! looping over loadcases + loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases) + time0 = time ! currentLoadCase start time + guess = loadCases(currentLoadCase)%followFormerTrajectory ! change of load case? homogeneous guess for the first inc + +!-------------------------------------------------------------------------------------------------- +! loop over incs defined in input file for current currentLoadCase + incLooping: do inc = 1_pInt, loadCases(currentLoadCase)%incs + totalIncsCounter = totalIncsCounter + 1_pInt + +!-------------------------------------------------------------------------------------------------- +! forwarding time + timeIncOld = timeinc ! last timeinc that brought former inc to an end + if (loadCases(currentLoadCase)%logscale == 0_pInt) then ! linear scale + timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal) + else + if (currentLoadCase == 1_pInt) then ! 1st currentLoadCase of logarithmic scale + if (inc == 1_pInt) then ! 1st inc of 1st currentLoadCase of logarithmic scale + timeinc = loadCases(1)%time*(2.0_pReal**real( 1_pInt-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd + else ! not-1st inc of 1st currentLoadCase of logarithmic scale + timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1_pInt-loadCases(1)%incs ,pReal)) + endif + else ! not-1st currentLoadCase of logarithmic scale + timeinc = time0 * & + ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc ,pReal)/& + real(loadCases(currentLoadCase)%incs ,pReal))& + -(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc-1_pInt ,pReal)/& + real(loadCases(currentLoadCase)%incs ,pReal))) + endif + endif + timeinc = timeinc * real(subStepFactor,pReal)**real(-cutBackLevel,pReal) ! depending on cut back level, decrease time step + + skipping: if (totalIncsCounter <= restartInc) then ! not yet at restart inc? + time = time + timeinc ! just advance time, skip already performed calculation + guess = .true. ! QUESTION:why forced guessing instead of inheriting loadcase preference + else skipping + stepFraction = 0_pInt ! fraction scaled by stepFactor**cutLevel + +!-------------------------------------------------------------------------------------------------- +! loop over sub step + subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel) + remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time + time = time + timeinc ! forward target time + stepFraction = stepFraction + 1_pInt ! count step + +!-------------------------------------------------------------------------------------------------- +! report begin of new step + write(6,'(/,a)') ' ###########################################################################' + write(6,'(1x,a,es12.5'//& + ',a,'//IO_intOut(inc) //',a,'//IO_intOut(loadCases(currentLoadCase)%incs)//& + ',a,'//IO_intOut(stepFraction) //',a,'//IO_intOut(subStepFactor**cutBackLevel)//& + ',a,'//IO_intOut(currentLoadCase)//',a,'//IO_intOut(size(loadCases))//')') & + 'Time', time, & + 's: Increment ', inc,'/',loadCases(currentLoadCase)%incs,& + '-', stepFraction,'/',subStepFactor**cutBackLevel,& + ' of load case ', currentLoadCase,'/',size(loadCases) + write(incInfo,& + '(a,'//IO_intOut(totalIncsCounter)//& + ',a,'//IO_intOut(sum(loadCases%incs))//& + ',a,'//IO_intOut(stepFraction)//& + ',a,'//IO_intOut(subStepFactor**cutBackLevel)//')') & + 'Increment ',totalIncsCounter,'/',sum(loadCases%incs),& + '-', stepFraction,'/',subStepFactor**cutBackLevel + flush(6) + +!-------------------------------------------------------------------------------------------------- +! forward fields + do field = 1, nActiveFields + select case(loadCases(currentLoadCase)%ID(field)) + case(FIELD_MECH_ID) + select case (spectral_solver) + case (DAMASK_spectral_SolverBasic_label) + call Basic_forward (& + guess,timeinc,timeIncOld,remainingLoadCaseTime, & + deformation_BC = loadCases(currentLoadCase)%deformation, & + stress_BC = loadCases(currentLoadCase)%stress, & + rotation_BC = loadCases(currentLoadCase)%rotation) + + case (DAMASK_spectral_SolverPolarisation_label) + call Polarisation_forward (& + guess,timeinc,timeIncOld,remainingLoadCaseTime, & + deformation_BC = loadCases(currentLoadCase)%deformation, & + stress_BC = loadCases(currentLoadCase)%stress, & + rotation_BC = loadCases(currentLoadCase)%rotation) + end select + + case(FIELD_THERMAL_ID); call spectral_thermal_forward() + case(FIELD_DAMAGE_ID); call spectral_damage_forward() + end select + enddo + +!-------------------------------------------------------------------------------------------------- +! solve fields + stagIter = 0_pInt + stagIterate = .true. + do while (stagIterate) + do field = 1, nActiveFields + select case(loadCases(currentLoadCase)%ID(field)) + case(FIELD_MECH_ID) + select case (spectral_solver) + case (DAMASK_spectral_SolverBasic_label) + solres(field) = Basic_solution (& + incInfo,timeinc,timeIncOld, & + stress_BC = loadCases(currentLoadCase)%stress, & + rotation_BC = loadCases(currentLoadCase)%rotation) + + case (DAMASK_spectral_SolverPolarisation_label) + solres(field) = Polarisation_solution (& + incInfo,timeinc,timeIncOld, & + stress_BC = loadCases(currentLoadCase)%stress, & + rotation_BC = loadCases(currentLoadCase)%rotation) + + end select + + case(FIELD_THERMAL_ID) + solres(field) = spectral_thermal_solution(timeinc,timeIncOld,remainingLoadCaseTime) + + case(FIELD_DAMAGE_ID) + solres(field) = spectral_damage_solution(timeinc,timeIncOld,remainingLoadCaseTime) + + end select + + if (.not. solres(field)%converged) exit ! no solution found + + enddo + stagIter = stagIter + 1_pInt + stagIterate = stagIter < stagItMax & + .and. all(solres(:)%converged) & + .and. .not. all(solres(:)%stagConverged) ! stationary with respect to staggered iteration + enddo + +!-------------------------------------------------------------------------------------------------- +! check solution for either advance or retry + + if ( (continueCalculation .or. all(solres(:)%converged .and. solres(:)%stagConverged)) & ! don't care or did converge + .and. .not. solres(1)%termIll) then ! and acceptable solution found + timeIncOld = timeinc + cutBack = .false. + guess = .true. ! start guessing after first converged (sub)inc + if (worldrank == 0) then + write(statUnit,*) totalIncsCounter, time, cutBackLevel, & + solres%converged, solres%iterationsNeeded + flush(statUnit) + endif + elseif (cutBackLevel < maxCutBack) then ! further cutbacking tolerated? + cutBack = .true. + stepFraction = (stepFraction - 1_pInt) * subStepFactor ! adjust to new denominator + cutBackLevel = cutBackLevel + 1_pInt + time = time - timeinc ! rewind time + timeinc = timeinc/real(subStepFactor,pReal) ! cut timestep + write(6,'(/,a)') ' cutting back ' + else ! no more options to continue + call IO_warning(850_pInt) + call MPI_file_close(resUnit,ierr) + close(statUnit) + call quit(-1_pInt*(lastRestartWritten+1_pInt)) ! quit and provide information about last restart inc written + endif + + enddo subStepLooping + + cutBackLevel = max(0_pInt, cutBackLevel - 1_pInt) ! try half number of subincs next inc + + if (all(solres(:)%converged)) then + convergedCounter = convergedCounter + 1_pInt + write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') & ! report converged inc + ' increment ', totalIncsCounter, ' converged' + else + notConvergedCounter = notConvergedCounter + 1_pInt + write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') & ! report non-converged inc + ' increment ', totalIncsCounter, ' NOT converged' + endif; flush(6) + + if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then ! at output frequency + write(6,'(1/,a)') ' ... writing results to file ......................................' + flush(6) + call materialpoint_postResults() + endif + if ( loadCases(currentLoadCase)%restartFrequency > 0_pInt & ! writing of restart info requested ... + .and. mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0_pInt) then ! ... and at frequency of writing restart information + restartWrite = .true. ! set restart parameter for FEsolving + lastRestartWritten = inc ! QUESTION: first call to CPFEM_general will write? + endif + + endif skipping + + enddo incLooping + + enddo loadCaseLooping + + +!-------------------------------------------------------------------------------------------------- +! report summary of whole calculation + write(6,'(/,a)') ' ###########################################################################' + write(6,'(1x,'//IO_intOut(convergedCounter)//',a,'//IO_intOut(notConvergedCounter + convergedCounter)//',a,f5.1,a)') & + convergedCounter, ' out of ', & + notConvergedCounter + convergedCounter, ' (', & + real(convergedCounter, pReal)/& + real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, & + ' %) increments converged!' + flush(6) + call MPI_file_close(resUnit,ierr) + close(statUnit) + + if (notConvergedCounter > 0_pInt) call quit(3_pInt) ! error if some are not converged + call quit(0_pInt) ! no complains ;) + +end program DAMASK_FEM + + +!-------------------------------------------------------------------------------------------------- +!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH +!> @brief quit subroutine to mimic behavior of FEM solvers +!> @details exits the Spectral solver and reports time and duration. Exit code 0 signals +!> everything went fine. Exit code 1 signals an error, message according to IO_error. Exit code +!> 2 signals no converged solution and increment of last saved restart information is written to +!> stderr. Exit code 3 signals no severe problems, but some increments did not converge +!-------------------------------------------------------------------------------------------------- +subroutine quit(stop_id) +#include + use MPI + use prec, only: & + pInt + + implicit none + integer(pInt), intent(in) :: stop_id + integer, dimension(8) :: dateAndTime ! type default integer + integer(pInt) :: error = 0_pInt + PetscErrorCode :: ierr = 0 + logical :: ErrorInQuit + + external :: & + PETScFinalize + + call PETScFinalize(ierr) + if (ierr /= 0) write(6,'(a)') ' Error in PETScFinalize' +#ifdef _OPENMP + call MPI_finalize(error) + if (error /= 0) write(6,'(a)') ' Error in MPI_finalize' +#endif + ErrorInQuit = (ierr /= 0 .or. error /= 0_pInt) + + call date_and_time(values = dateAndTime) + write(6,'(/,a)') 'DAMASK terminated on:' + write(6,'(a,2(i2.2,a),i4.4)') 'Date: ',dateAndTime(3),'/',& + dateAndTime(2),'/',& + dateAndTime(1) + write(6,'(a,2(i2.2,a),i2.2)') 'Time: ',dateAndTime(5),':',& + dateAndTime(6),':',& + dateAndTime(7) + + if (stop_id == 0_pInt .and. .not. ErrorInQuit) stop 0 ! normal termination + if (stop_id < 0_pInt .and. .not. ErrorInQuit) then ! terminally ill, restart might help + write(0,'(a,i6)') 'restart information available at ', stop_id*(-1_pInt) + stop 2 + endif + if (stop_id == 3_pInt .and. .not. ErrorInQuit) stop 3 ! not all incs converged + + stop 1 ! error (message from IO_error) + +end subroutine quit diff --git a/src/FEM_interface.f90 b/src/FEM_interface.f90 new file mode 100644 index 000000000..4a369dd9c --- /dev/null +++ b/src/FEM_interface.f90 @@ -0,0 +1,470 @@ +!-------------------------------------------------------------------------------------------------- +!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH +!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH +!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH +!> @brief Interfacing between the FEM solvers and the material subroutines provided +!! by DAMASK +!> @details Interfacing between the FEM solvers and the material subroutines provided +!> by DAMASK. Interpretating the command line arguments to the init routine to +!> get load case, geometry file, working directory, etc. +!-------------------------------------------------------------------------------------------------- +module DAMASK_interface + use prec, only: & + pInt + + implicit none + private + logical, public, protected :: appendToOutFile = .false. !< Append to existing output file + integer(pInt), public, protected :: FEMRestartInc = 0_pInt !< Increment at which calculation starts + character(len=1024), public, protected :: & + geometryFile = '', & !< parameter given for geometry file + loadCaseFile = '' !< parameter given for load case file + character(len=1024), private :: workingDirectory + + public :: & + getSolverJobName, & + DAMASK_interface_init + private :: & + setWorkingDirectory, & + getGeometryFile, & + getLoadCaseFile, & + rectifyPath, & + makeRelativePath, & + IIO_stringValue, & + IIO_intValue, & + IIO_stringPos +contains + +!-------------------------------------------------------------------------------------------------- +!> @brief initializes the solver by interpreting the command line arguments. Also writes +!! information on computation to screen +!-------------------------------------------------------------------------------------------------- +subroutine DAMASK_interface_init() + use, intrinsic :: & + iso_fortran_env +#include +#if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR!=9 +=================================================================================================== +========================= THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ========================= +=================================================================================================== +#endif + use PETScSys + use system_routines, only: & + getHostName + + implicit none + character(len=1024) :: & + commandLine, & !< command line call as string + loadcaseArg = '', & !< -l argument given to DAMASK_FEM.exe + geometryArg = '', & !< -g argument given to DAMASK_FEM.exe + workingDirArg = '', & !< -w argument given to DAMASK_FEM.exe + hostName, & !< name of machine on which DAMASK_FEM.exe is execute (might require export HOSTNAME) + userName, & !< name of user calling DAMASK_FEM.exe + tag + integer :: & + i, & +#ifdef _OPENMP + threadLevel, & +#endif + worldrank = 0, & + worldsize = 0 + integer, allocatable, dimension(:) :: & + chunkPos + integer, dimension(8) :: & + dateAndTime ! type default integer + PetscErrorCode :: ierr + logical :: error + external :: & + quit,& + PETScErrorF, & ! is called in the CHKERRQ macro + PETScInitialize + + open(6, encoding='UTF-8') ! for special characters in output + +!-------------------------------------------------------------------------------------------------- +! PETSc Init +#ifdef _OPENMP + ! If openMP is enabled, check if the MPI libary supports it and initialize accordingly. + ! Otherwise, the first call to PETSc will do the initialization. + call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,ierr);CHKERRQ(ierr) + if (threadLevel>>' + write(6,'(a,/)') ' Roters et al., Computational Materials Science, 2018' + write(6,'(/,a)') ' Version: '//DAMASKVERSION + write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',& + dateAndTime(2),'/',& + dateAndTime(1) + write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':',& + dateAndTime(6),':',& + dateAndTime(7) + write(6,'(/,a,i4.1)') ' MPI processes: ',worldsize + write(6,'(/,a)') ' <<<+- DAMASK_interface init -+>>>' +#include "compilation_info.f90" + + call get_command(commandLine) + chunkPos = IIO_stringPos(commandLine) + do i = 2_pInt, chunkPos(1) + select case(IIO_stringValue(commandLine,chunkPos,i)) ! extract key + case ('-h','--help') + write(6,'(a)') ' #######################################################################' + write(6,'(a)') ' DAMASK_FEM:' + write(6,'(a)') ' FEM solvers for the Düsseldorf Advanced Material Simulation Kit' + write(6,'(a,/)')' #######################################################################' + write(6,'(a,/)')' Valid command line switches:' + write(6,'(a)') ' --geom (-g, --geometry)' + write(6,'(a)') ' --load (-l, --loadcase)' + write(6,'(a)') ' --workingdir (-w, --wd, --workingdirectory, -d, --directory)' + write(6,'(a)') ' --restart (-r, --rs)' + write(6,'(a)') ' --help (-h)' + write(6,'(/,a)')' -----------------------------------------------------------------------' + write(6,'(a)') ' Mandatory arguments:' + write(6,'(/,a)')' --geom PathToGeomFile/NameOfGeom.geom' + write(6,'(a)') ' Specifies the location of the geometry definition file,' + write(6,'(a)') ' if no extension is given, .geom will be appended.' + write(6,'(a)') ' "PathToGeomFile" will be the working directory if not specified' + write(6,'(a)') ' via --workingdir.' + write(6,'(a)') ' Make sure the file "material.config" exists in the working' + write(6,'(a)') ' directory.' + write(6,'(a)') ' For further configuration place "numerics.config"' + write(6,'(a)')' and "numerics.config" in that directory.' + write(6,'(/,a)')' --load PathToLoadFile/NameOfLoadFile.load' + write(6,'(a)') ' Specifies the location of the load case definition file,' + write(6,'(a)') ' if no extension is given, .load will be appended.' + write(6,'(/,a)')' -----------------------------------------------------------------------' + write(6,'(a)') ' Optional arguments:' + write(6,'(/,a)')' --workingdirectory PathToWorkingDirectory' + write(6,'(a)') ' Specifies the working directory and overwrites the default' + write(6,'(a)') ' "PathToGeomFile".' + write(6,'(a)') ' Make sure the file "material.config" exists in the working' + write(6,'(a)') ' directory.' + write(6,'(a)') ' For further configuration place "numerics.config"' + write(6,'(a)')' and "debug.config" in that directory.' + write(6,'(/,a)')' --restart XX' + write(6,'(a)') ' Reads in increment XX and continues with calculating' + write(6,'(a)') ' increment XX+1 based on this.' + write(6,'(a)') ' Appends to existing results file' + write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.YYYYYYYYYYYYYYYYYYYYYYYYYYYYYYY".' + write(6,'(a)') ' Works only if the restart information for increment XX' + write(6,'(a)') ' is available in the working directory.' + write(6,'(/,a)')' -----------------------------------------------------------------------' + write(6,'(a)') ' Help:' + write(6,'(/,a)')' --help' + write(6,'(a,/)')' Prints this message and exits' + call quit(0_pInt) ! normal Termination + case ('-l', '--load', '--loadcase') + if ( i < chunkPos(1)) loadcaseArg = trim(IIO_stringValue(commandLine,chunkPos,i+1_pInt)) + case ('-g', '--geom', '--geometry') + if (i < chunkPos(1)) geometryArg = trim(IIO_stringValue(commandLine,chunkPos,i+1_pInt)) + case ('-w', '-d', '--wd', '--directory', '--workingdir', '--workingdirectory') + if (i < chunkPos(1)) workingDirArg = trim(IIO_stringValue(commandLine,chunkPos,i+1_pInt)) + case ('-r', '--rs', '--restart') + if (i < chunkPos(1)) then + FEMRestartInc = IIO_IntValue(commandLine,chunkPos,i+1_pInt) + appendToOutFile = .true. + endif + end select + enddo + + if (len_trim(loadcaseArg) == 0 .or. len_trim(geometryArg) == 0) then + write(6,'(a)') ' Please specify geometry AND load case (-h for help)' + call quit(1_pInt) + endif + + workingDirectory = trim(setWorkingDirectory(trim(workingDirArg))) + geometryFile = getGeometryFile(geometryArg) + loadCaseFile = getLoadCaseFile(loadCaseArg) + + call get_environment_variable('USER',userName) + error = getHostName(hostName) + write(6,'(a,a)') ' Host name: ', trim(hostName) + write(6,'(a,a)') ' User name: ', trim(userName) + write(6,'(a,a)') ' Command line call: ', trim(commandLine) + if (len(trim(workingDirArg)) > 0) & + write(6,'(a,a)') ' Working dir argument: ', trim(workingDirArg) + write(6,'(a,a)') ' Geometry argument: ', trim(geometryArg) + write(6,'(a,a)') ' Loadcase argument: ', trim(loadcaseArg) + write(6,'(a,a)') ' Working directory: ', trim(workingDirectory) + write(6,'(a,a)') ' Geometry file: ', trim(geometryFile) + write(6,'(a,a)') ' Loadcase file: ', trim(loadCaseFile) + write(6,'(a,a)') ' Solver job name: ', trim(getSolverJobName()) + if (SpectralRestartInc > 0_pInt) & + write(6,'(a,i6.6)') ' Restart from increment: ', FEMRestartInc + write(6,'(a,l1,/)') ' Append to result file: ', appendToOutFile + +end subroutine DAMASK_interface_init + + +!-------------------------------------------------------------------------------------------------- +!> @brief extract working directory from given argument or from location of geometry file, +!! possibly converting relative arguments to absolut path +!-------------------------------------------------------------------------------------------------- +character(len=1024) function setWorkingDirectory(workingDirectoryArg) + use system_routines, only: & + getCWD, & + setCWD + + implicit none + character(len=*), intent(in) :: workingDirectoryArg !< working directory argument + logical :: error + external :: quit + + wdGiven: if (len(workingDirectoryArg)>0) then + absolutePath: if (workingDirectoryArg(1:1) == '/') then + setWorkingDirectory = workingDirectoryArg + else absolutePath + error = getCWD(setWorkingDirectory) + if (error) call quit(1_pInt) + setWorkingDirectory = trim(setWorkingDirectory)//'/'//workingDirectoryArg + endif absolutePath + else wdGiven + error = getCWD(setWorkingDirectory) ! relative path given as command line argument + if (error) call quit(1_pInt) + endif wdGiven + + setWorkingDirectory = trim(rectifyPath(setWorkingDirectory)) + + error = setCWD(trim(setWorkingDirectory)) + if(error) then + write(6,'(a20,a,a16)') ' working directory "',trim(setWorkingDirectory),'" does not exist' + call quit(1_pInt) + endif + +end function setWorkingDirectory + + +!-------------------------------------------------------------------------------------------------- +!> @brief solver job name (no extension) as combination of geometry and load case name +!-------------------------------------------------------------------------------------------------- +character(len=1024) function getSolverJobName() + + implicit none + integer :: posExt,posSep + character(len=1024) :: tempString + + + tempString = geometryFile + posExt = scan(tempString,'.',back=.true.) + posSep = scan(tempString,'/',back=.true.) + + getSolverJobName = tempString(posSep+1:posExt-1) + + tempString = loadCaseFile + posExt = scan(tempString,'.',back=.true.) + posSep = scan(tempString,'/',back=.true.) + + getSolverJobName = trim(getSolverJobName)//'_'//tempString(posSep+1:posExt-1) + +end function getSolverJobName + + +!-------------------------------------------------------------------------------------------------- +!> @brief basename of geometry file with extension from command line arguments +!-------------------------------------------------------------------------------------------------- +character(len=1024) function getGeometryFile(geometryParameter) + + implicit none + character(len=1024), intent(in) :: & + geometryParameter + integer :: posExt, posSep + external :: quit + + getGeometryFile = trim(geometryParameter) + posExt = scan(getGeometryFile,'.',back=.true.) + posSep = scan(getGeometryFile,'/',back=.true.) + + if (posExt <= posSep) getGeometryFile = trim(getGeometryFile)//('.geom') + if (scan(getGeometryFile,'/') /= 1) & + getGeometryFile = trim(workingDirectory)//'/'//trim(getGeometryFile) + + getGeometryFile = makeRelativePath(workingDirectory, getGeometryFile) + + +end function getGeometryFile + + +!-------------------------------------------------------------------------------------------------- +!> @brief relative path of loadcase from command line arguments +!-------------------------------------------------------------------------------------------------- +character(len=1024) function getLoadCaseFile(loadCaseParameter) + + implicit none + character(len=1024), intent(in) :: & + loadCaseParameter + integer :: posExt, posSep + external :: quit + + getLoadCaseFile = trim(loadCaseParameter) + posExt = scan(getLoadCaseFile,'.',back=.true.) + posSep = scan(getLoadCaseFile,'/',back=.true.) + + if (posExt <= posSep) getLoadCaseFile = trim(getLoadCaseFile)//('.load') + if (scan(getLoadCaseFile,'/') /= 1) & + getLoadCaseFile = trim(workingDirectory)//'/'//trim(getLoadCaseFile) + + getLoadCaseFile = makeRelativePath(workingDirectory, getLoadCaseFile) + +end function getLoadCaseFile + + +!-------------------------------------------------------------------------------------------------- +!> @brief remove ../, /./, and // from path. +!> @details works only if absolute path is given +!-------------------------------------------------------------------------------------------------- +function rectifyPath(path) + + implicit none + character(len=*) :: path + character(len=len_trim(path)) :: rectifyPath + integer :: i,j,k,l ! no pInt + +!-------------------------------------------------------------------------------------------------- +! remove /./ from path + l = len_trim(path) + rectifyPath = path + do i = l,3,-1 + if (rectifyPath(i-2:i) == '/./') rectifyPath(i-1:l) = rectifyPath(i+1:l)//' ' + enddo + +!-------------------------------------------------------------------------------------------------- +! remove // from path + l = len_trim(path) + rectifyPath = path + do i = l,2,-1 + if (rectifyPath(i-1:i) == '//') rectifyPath(i-1:l) = rectifyPath(i:l)//' ' + enddo + +!-------------------------------------------------------------------------------------------------- +! remove ../ and corresponding directory from rectifyPath + l = len_trim(rectifyPath) + i = index(rectifyPath(i:l),'../') + j = 0 + do while (i > j) + j = scan(rectifyPath(1:i-2),'/',back=.true.) + rectifyPath(j+1:l) = rectifyPath(i+3:l)//repeat(' ',2+i-j) + if (rectifyPath(j+1:j+1) == '/') then !search for '//' that appear in case of XXX/../../XXX + k = len_trim(rectifyPath) + rectifyPath(j+1:k-1) = rectifyPath(j+2:k) + rectifyPath(k:k) = ' ' + endif + i = j+index(rectifyPath(j+1:l),'../') + enddo + if(len_trim(rectifyPath) == 0) rectifyPath = '/' + +end function rectifyPath + + +!-------------------------------------------------------------------------------------------------- +!> @brief relative path from absolute a to absolute b +!-------------------------------------------------------------------------------------------------- +character(len=1024) function makeRelativePath(a,b) + + implicit none + character (len=*), intent(in) :: a,b + character (len=1024) :: a_cleaned,b_cleaned + integer :: i,posLastCommonSlash,remainingSlashes !no pInt + + posLastCommonSlash = 0 + remainingSlashes = 0 + a_cleaned = rectifyPath(trim(a)//'/') + b_cleaned = rectifyPath(b) + + do i = 1, min(1024,len_trim(a_cleaned),len_trim(rectifyPath(b_cleaned))) + if (a_cleaned(i:i) /= b_cleaned(i:i)) exit + if (a_cleaned(i:i) == '/') posLastCommonSlash = i + enddo + do i = posLastCommonSlash+1,len_trim(a_cleaned) + if (a_cleaned(i:i) == '/') remainingSlashes = remainingSlashes + 1 + enddo + + makeRelativePath = repeat('..'//'/',remainingSlashes)//b_cleaned(posLastCommonSlash+1:len_trim(b_cleaned)) + +end function makeRelativePath + + +!-------------------------------------------------------------------------------------------------- +!> @brief taken from IO, check IO_stringValue for documentation +!-------------------------------------------------------------------------------------------------- +pure function IIO_stringValue(string,chunkPos,myChunk) + + implicit none + integer(pInt), dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string + integer(pInt), intent(in) :: myChunk !< position number of desired chunk + character(len=chunkPos(myChunk*2+1)-chunkPos(myChunk*2)+1) :: IIO_stringValue + character(len=*), intent(in) :: string !< raw input with known start and end of each chunk + + IIO_stringValue = string(chunkPos(myChunk*2):chunkPos(myChunk*2+1)) + +end function IIO_stringValue + + +!-------------------------------------------------------------------------------------------------- +!> @brief taken from IO, check IO_intValue for documentation +!-------------------------------------------------------------------------------------------------- +integer(pInt) pure function IIO_intValue(string,chunkPos,myChunk) + + implicit none + character(len=*), intent(in) :: string !< raw input with known start and end of each chunk + integer(pInt), intent(in) :: myChunk !< position number of desired sub string + integer(pInt), dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string + + + valuePresent: if (myChunk > chunkPos(1) .or. myChunk < 1_pInt) then + IIO_intValue = 0_pInt + else valuePresent + read(UNIT=string(chunkPos(myChunk*2):chunkPos(myChunk*2+1)),ERR=100,FMT=*) IIO_intValue + endif valuePresent + return +100 IIO_intValue = huge(1_pInt) + +end function IIO_intValue + + +!-------------------------------------------------------------------------------------------------- +!> @brief taken from IO, check IO_stringPos for documentation +!-------------------------------------------------------------------------------------------------- +pure function IIO_stringPos(string) + + implicit none + integer(pInt), dimension(:), allocatable :: IIO_stringPos + character(len=*), intent(in) :: string !< string in which chunks are searched for + + character(len=*), parameter :: SEP=achar(44)//achar(32)//achar(9)//achar(10)//achar(13) ! comma and whitespaces + integer :: left, right ! no pInt (verify and scan return default integer) + + allocate(IIO_stringPos(1), source=0_pInt) + right = 0 + + do while (verify(string(right+1:),SEP)>0) + left = right + verify(string(right+1:),SEP) + right = left + scan(string(left:),SEP) - 2 + if ( string(left:left) == '#' ) exit + IIO_stringPos = [IIO_stringPos,int(left, pInt), int(right, pInt)] + IIO_stringPos(1) = IIO_stringPos(1)+1_pInt + enddo + +end function IIO_stringPos + +end module diff --git a/src/FEM_mech.f90 b/src/FEM_mech.f90 new file mode 100755 index 000000000..aa967bec5 --- /dev/null +++ b/src/FEM_mech.f90 @@ -0,0 +1,992 @@ +!-------------------------------------------------------------------------------------------------- +!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH +!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH +!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH +!> @brief FEM PETSc solver +!-------------------------------------------------------------------------------------------------- +module FEM_mech + use prec, only: & + pInt, & + pReal + use math, only: & + math_I3 + use FEM_utilities, only: & + tSolutionState, & + tFieldBC, & + tComponentBC + use numerics, only: & + worldrank, & + worldsize + use mesh, only: & + mesh_Nboundaries, & + mesh_boundaries + + implicit none + private +#include + +!-------------------------------------------------------------------------------------------------- +! derived types + type tSolutionParams + type(tFieldBC) :: fieldBC + real(pReal) :: timeinc + real(pReal) :: timeincOld + end type tSolutionParams + + type(tSolutionParams), private :: params + +!-------------------------------------------------------------------------------------------------- +! PETSc data + SNES, private :: mech_snes + Vec, private :: solution, solution_rate, solution_local + PetscInt, private :: dimPlex, cellDof, nQuadrature, nBasis + PetscReal, allocatable, target, private :: qPoints(:), qWeights(:) + MatNullSpace, private :: matnull + +!-------------------------------------------------------------------------------------------------- +! stress, stiffness and compliance average etc. + character(len=1024), private :: incInfo + real(pReal), private, dimension(3,3) :: & + P_av = 0.0_pReal + logical, private :: ForwardData + real(pReal), parameter, private :: eps = 1.0e-18_pReal + + public :: & + FEM_mech_init, & + FEM_mech_solution ,& + FEM_mech_forward, & + FEM_mech_output, & + FEM_mech_destroy + + external :: & + MPI_abort, & + MPI_Allreduce, & + VecCopy, & + VecSet, & + VecISSet, & + VecScale, & + VecWAXPY, & + VecAXPY, & + VecGetSize, & + VecAssemblyBegin, & + VecAssemblyEnd, & + VecView, & + VecDestroy, & + MatSetOption, & + MatSetLocalToGlobalMapping, & + MatSetNearNullSpace, & + MatZeroEntries, & + MatZeroRowsColumnsLocalIS, & + MatAssemblyBegin, & + MatAssemblyEnd, & + MatScale, & + MatNullSpaceCreateRigidBody, & + PetscQuadratureCreate, & + PetscFECreateDefault, & + PetscFESetQuadrature, & + PetscFEGetDimension, & + PetscFEDestroy, & + PetscFEGetDualSpace, & + PetscQuadratureDestroy, & + PetscDSSetDiscretization, & + PetscDSGetTotalDimension, & + PetscDSGetDiscretization, & + PetscDualSpaceGetFunctional, & + DMClone, & + DMCreateGlobalVector, & + DMGetDS, & + DMGetDimension, & + DMGetDefaultSection, & + DMGetDefaultGlobalSection, & + DMGetLocalToGlobalMapping, & + DMGetLocalVector, & + DMGetLabelSize, & + DMPlexCopyCoordinates, & + DMPlexGetHeightStratum, & + DMPlexGetDepthStratum, & + DMLocalToGlobalBegin, & + DMLocalToGlobalEnd, & + DMGlobalToLocalBegin, & + DMGlobalToLocalEnd, & + DMRestoreLocalVector, & + DMSNESSetFunctionLocal, & + DMSNESSetJacobianLocal, & + SNESCreate, & + SNESSetOptionsPrefix, & + SNESSetDM, & + SNESSetMaxLinearSolveFailures, & + SNESSetConvergenceTest, & + SNESSetTolerances, & + SNESSetFromOptions, & + SNESGetDM, & + SNESGetConvergedReason, & + SNESGetIterationNumber, & + SNESSolve, & + SNESDestroy, & + PetscViewerHDF5PushGroup, & + PetscViewerHDF5PopGroup, & + PetscObjectSetName + +contains + +!-------------------------------------------------------------------------------------------------- +!> @brief allocates all neccessary fields and fills them with data, potentially from restart info +!-------------------------------------------------------------------------------------------------- +subroutine FEM_mech_init(fieldBC) + use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment) + use IO, only: & + IO_timeStamp, & + IO_error + use DAMASK_interface, only: & + getSolverJobName + use mesh, only: & + geomMesh + use numerics, only: & + worldrank, & + itmax, & + integrationOrder + use FEM_Zoo, only: & + FEM_Zoo_nQuadrature, & + FEM_Zoo_QuadraturePoints, & + FEM_Zoo_QuadratureWeights + + implicit none + type(tFieldBC), intent(in) :: fieldBC + DM :: mech_mesh + PetscFE :: mechFE + PetscQuadrature :: mechQuad, functional + PetscDS :: mechDS + PetscDualSpace :: mechDualSpace + DMLabel :: BCLabel + PetscInt, allocatable, target :: numComp(:), numDoF(:), bcField(:) + PetscInt, pointer :: pNumComp(:), pNumDof(:), pBcField(:), pBcPoint(:) + PetscInt :: numBC, bcSize + IS :: bcPoint + IS, allocatable, target :: bcComps(:), bcPoints(:) + IS, pointer :: pBcComps(:), pBcPoints(:) + PetscSection :: section + PetscInt :: field, faceSet, topologDim, nNodalPoints + PetscReal, pointer :: qPointsP(:), qWeightsP(:), & + nodalPointsP(:), nodalWeightsP(:) + PetscReal, allocatable, target :: nodalPoints(:), nodalWeights(:) + PetscScalar, pointer :: px_scal(:) + PetscScalar, allocatable, target :: x_scal(:) + PetscReal :: detJ + PetscReal, allocatable, target :: v0(:), cellJ(:), invcellJ(:), cellJMat(:,:) + PetscReal, pointer :: pV0(:), pCellJ(:), pInvcellJ(:) + PetscInt :: cellStart, cellEnd, cell, basis + character(len=7) :: prefix = 'mechFE_' + PetscErrorCode :: ierr + + if (worldrank == 0) then + write(6,'(/,a)') ' <<<+- FEM_mech init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() +#include "compilation_info.f90" + endif + +!-------------------------------------------------------------------------------------------------- +! Setup FEM mech mesh + call DMClone(geomMesh,mech_mesh,ierr); CHKERRQ(ierr) + call DMGetDimension(mech_mesh,dimPlex,ierr); CHKERRQ(ierr) + +!-------------------------------------------------------------------------------------------------- +! Setup FEM mech discretization + allocate(qPoints(dimPlex*FEM_Zoo_nQuadrature(dimPlex,integrationOrder))) + allocate(qWeights(FEM_Zoo_nQuadrature(dimPlex,integrationOrder))) + qPoints = FEM_Zoo_QuadraturePoints(dimPlex,integrationOrder)%p + qWeights = FEM_Zoo_QuadratureWeights(dimPlex,integrationOrder)%p + nQuadrature = FEM_Zoo_nQuadrature(dimPlex,integrationOrder) + qPointsP => qPoints + qWeightsP => qWeights + call PetscQuadratureCreate(PETSC_COMM_SELF,mechQuad,ierr); CHKERRQ(ierr) + call PetscQuadratureSetData(mechQuad,dimPlex,nQuadrature,qPointsP,qWeightsP,ierr) + CHKERRQ(ierr) + call PetscFECreateDefault(mech_mesh,dimPlex,dimPlex,PETSC_TRUE,prefix, & + integrationOrder,mechFE,ierr); CHKERRQ(ierr) + call PetscFESetQuadrature(mechFE,mechQuad,ierr); CHKERRQ(ierr) + call PetscFEGetDimension(mechFE,nBasis,ierr); CHKERRQ(ierr) + call DMGetDS(mech_mesh,mechDS,ierr); CHKERRQ(ierr) + call PetscDSAddDiscretization(mechDS,mechFE,ierr); CHKERRQ(ierr) + call PetscDSGetTotalDimension(mechDS,cellDof,ierr); CHKERRQ(ierr) + call PetscFEDestroy(mechFE,ierr); CHKERRQ(ierr) + call PetscQuadratureDestroy(mechQuad,ierr); CHKERRQ(ierr) + +!-------------------------------------------------------------------------------------------------- +! Setup FEM mech boundary conditions + call DMGetLabel(mech_mesh,'Face Sets',BCLabel,ierr); CHKERRQ(ierr) + call DMPlexLabelComplete(mech_mesh,BCLabel,ierr); CHKERRQ(ierr) + call DMGetDefaultSection(mech_mesh,section,ierr); CHKERRQ(ierr) + allocate(numComp(1), source=dimPlex); pNumComp => numComp + allocate(numDof(dimPlex+1), source = 0); pNumDof => numDof + do topologDim = 0, dimPlex + call DMPlexGetDepthStratum(mech_mesh,topologDim,cellStart,cellEnd,ierr) + CHKERRQ(ierr) + call PetscSectionGetDof(section,cellStart,numDof(topologDim+1),ierr) + CHKERRQ(ierr) + enddo + numBC = 0 + do field = 1, dimPlex; do faceSet = 1, mesh_Nboundaries + if (fieldBC%componentBC(field)%Mask(faceSet)) numBC = numBC + 1 + enddo; enddo + allocate(bcField(numBC), source=0); pBcField => bcField + allocate(bcComps(numBC)); pBcComps => bcComps + allocate(bcPoints(numBC)); pBcPoints => bcPoints + numBC = 0 + do field = 1, dimPlex; do faceSet = 1, mesh_Nboundaries + if (fieldBC%componentBC(field)%Mask(faceSet)) then + numBC = numBC + 1 + call ISCreateGeneral(PETSC_COMM_WORLD,1,field-1,PETSC_COPY_VALUES,bcComps(numBC),ierr) + CHKERRQ(ierr) + call DMGetStratumSize(mech_mesh,'Face Sets',mesh_boundaries(faceSet),bcSize,ierr) + CHKERRQ(ierr) + if (bcSize > 0) then + call DMGetStratumIS(mech_mesh,'Face Sets',mesh_boundaries(faceSet),bcPoint,ierr) + CHKERRQ(ierr) + call ISGetIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr) + call ISCreateGeneral(PETSC_COMM_WORLD,bcSize,pBcPoint,PETSC_COPY_VALUES,bcPoints(numBC),ierr) + CHKERRQ(ierr) + call ISRestoreIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr) + call ISDestroy(bcPoint,ierr); CHKERRQ(ierr) + else + call ISCreateGeneral(PETSC_COMM_WORLD,0,0,PETSC_COPY_VALUES,bcPoints(numBC),ierr) + CHKERRQ(ierr) + endif + endif + enddo; enddo + call DMPlexCreateSection(mech_mesh,dimPlex,1,pNumComp,pNumDof, & + numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_OBJECT, & + section,ierr) + CHKERRQ(ierr) + call DMSetDefaultSection(mech_mesh,section,ierr); CHKERRQ(ierr) + do faceSet = 1, numBC + call ISDestroy(bcPoints(faceSet),ierr); CHKERRQ(ierr) + enddo + +!-------------------------------------------------------------------------------------------------- +! initialize solver specific parts of PETSc + call SNESCreate(PETSC_COMM_WORLD,mech_snes,ierr);CHKERRQ(ierr) + call SNESSetOptionsPrefix(mech_snes,'mech_',ierr);CHKERRQ(ierr) + call SNESSetDM(mech_snes,mech_mesh,ierr); CHKERRQ(ierr) !< set the mesh for non-linear solver + call DMCreateGlobalVector(mech_mesh,solution ,ierr); CHKERRQ(ierr) !< locally owned displacement Dofs + call DMCreateGlobalVector(mech_mesh,solution_rate ,ierr); CHKERRQ(ierr) !< locally owned velocity Dofs to guess solution at next load step + call DMCreateLocalVector (mech_mesh,solution_local ,ierr); CHKERRQ(ierr) !< locally owned velocity Dofs to guess solution at next load step + call DMSNESSetFunctionLocal(mech_mesh,FEM_mech_formResidual,PETSC_NULL_OBJECT,ierr) !< function to evaluate residual forces + CHKERRQ(ierr) + call DMSNESSetJacobianLocal(mech_mesh,FEM_mech_formJacobian,PETSC_NULL_OBJECT,ierr) !< function to evaluate stiffness matrix + CHKERRQ(ierr) + call SNESSetMaxLinearSolveFailures(mech_snes, huge(1), ierr); CHKERRQ(ierr) !< ignore linear solve failures + call SNESSetConvergenceTest(mech_snes,FEM_mech_converged,PETSC_NULL_OBJECT,PETSC_NULL_FUNCTION,ierr) + CHKERRQ(ierr) + call SNESSetTolerances(mech_snes,1.0,0.0,0.0,itmax,itmax,ierr) + CHKERRQ(ierr) + call SNESSetFromOptions(mech_snes,ierr); CHKERRQ(ierr) + +!-------------------------------------------------------------------------------------------------- +! init fields + call VecSet(solution ,0.0,ierr); CHKERRQ(ierr) + call VecSet(solution_rate ,0.0,ierr); CHKERRQ(ierr) + allocate(x_scal(cellDof)) + allocate(nodalPoints (dimPlex)) + allocate(nodalWeights(1)) + nodalPointsP => nodalPoints + nodalWeightsP => nodalWeights + allocate(v0(dimPlex)) + allocate(cellJ(dimPlex*dimPlex)) + allocate(invcellJ(dimPlex*dimPlex)) + allocate(cellJMat(dimPlex,dimPlex)) + pV0 => v0 + pCellJ => cellJ + pInvcellJ => invcellJ + call DMGetDefaultSection(mech_mesh,section,ierr); CHKERRQ(ierr) + call DMGetDS(mech_mesh,mechDS,ierr); CHKERRQ(ierr) + call PetscDSGetDiscretization(mechDS,0,mechFE,ierr) + CHKERRQ(ierr) + call PetscFEGetDualSpace(mechFE,mechDualSpace,ierr); CHKERRQ(ierr) + call DMPlexGetHeightStratum(mech_mesh,0,cellStart,cellEnd,ierr) + CHKERRQ(ierr) + do cell = cellStart, cellEnd-1 !< loop over all elements + x_scal = 0.0 + call DMPlexComputeCellGeometryAffineFEM(mech_mesh,cell,pV0,pCellJ,pInvcellJ,detJ,ierr) + CHKERRQ(ierr) + cellJMat = reshape(pCellJ,shape=[dimPlex,dimPlex]) + do basis = 0, nBasis-1 + call PetscDualSpaceGetFunctional(mechDualSpace,basis,functional,ierr) + CHKERRQ(ierr) + call PetscQuadratureGetData(functional,dimPlex,nNodalPoints,nodalPointsP,nodalWeightsP,ierr) + CHKERRQ(ierr) + x_scal(basis*dimPlex+1:(basis+1)*dimPlex) = pV0 + matmul(transpose(cellJMat),nodalPointsP + 1.0) + enddo + px_scal => x_scal + call DMPlexVecSetClosure(mech_mesh,section,solution_local,cell,px_scal,INSERT_ALL_VALUES,ierr) + CHKERRQ(ierr) + enddo + +end subroutine FEM_mech_init + +!-------------------------------------------------------------------------------------------------- +!> @brief solution for the FEM load step +!-------------------------------------------------------------------------------------------------- +type(tSolutionState) function FEM_mech_solution( & + incInfoIn,timeinc,timeinc_old,fieldBC) + use numerics, only: & + itmax + use FEsolving, only: & + terminallyIll + + implicit none +!-------------------------------------------------------------------------------------------------- +! input data for solution + real(pReal), intent(in) :: & + timeinc, & !< increment in time for current solution + timeinc_old !< increment in time of last increment + type(tFieldBC), intent(in) :: & + fieldBC + character(len=*), intent(in) :: & + incInfoIn + +!-------------------------------------------------------------------------------------------------- +! + PetscErrorCode :: ierr + SNESConvergedReason :: reason + + incInfo = incInfoIn + FEM_mech_solution%converged =.false. +!-------------------------------------------------------------------------------------------------- +! set module wide availabe data + params%timeinc = timeinc + params%timeincOld = timeinc_old + params%fieldBC = fieldBC + + call SNESSolve(mech_snes,PETSC_NULL_OBJECT,solution,ierr); CHKERRQ(ierr) ! solve mech_snes based on solution guess (result in solution) + call SNESGetConvergedReason(mech_snes,reason,ierr); CHKERRQ(ierr) ! solution converged? + terminallyIll = .false. + + if (reason < 1) then ! 0: still iterating (will not occur), negative -> convergence error + FEM_mech_solution%converged = .false. + FEM_mech_solution%iterationsNeeded = itmax + else ! >= 1 proper convergence (or terminally ill) + FEM_mech_solution%converged = .true. + call SNESGetIterationNumber(mech_snes,FEM_mech_solution%iterationsNeeded,ierr) + CHKERRQ(ierr) + endif + + if (worldrank == 0) then + write(6,'(/,a)') ' ===========================================================================' + flush(6) + endif + +end function FEM_mech_solution + + +!-------------------------------------------------------------------------------------------------- +!> @brief forms the FEM residual vector +!-------------------------------------------------------------------------------------------------- +subroutine FEM_mech_formResidual(dm_local,xx_local,f_local,dummy,ierr) + use numerics, only: & + BBarStabilisation + use FEM_utilities, only: & + utilities_projectBCValues, & + utilities_constitutiveResponse + use homogenization, only: & + materialpoint_F, & + materialpoint_P + use math, only: & + math_det33, & + math_inv33 + use FEsolving, only: & + terminallyIll + + implicit none + DM :: dm_local + PetscDS :: prob + Vec :: x_local, f_local, xx_local + PetscSection :: section + PetscScalar, dimension(:), pointer :: x_scal, pf_scal + PetscScalar, target :: f_scal(cellDof) + PetscReal :: detJ, IcellJMat(dimPlex,dimPlex) + PetscReal, target :: v0(dimPlex), cellJ(dimPlex*dimPlex), & + invcellJ(dimPlex*dimPlex) + PetscReal, pointer :: pV0(:), pCellJ(:), pInvcellJ(:) + PetscReal, pointer :: basisField(:), basisFieldDer(:) + PetscInt :: cellStart, cellEnd, cell, field, face, & + qPt, basis, comp, cidx + PetscReal :: detFAvg + PetscReal :: BMat(dimPlex*dimPlex,cellDof) + PetscObject :: dummy + PetscInt :: bcSize + IS :: bcPoints + PetscErrorCode :: ierr + + pV0 => v0 + pCellJ => cellJ + pInvcellJ => invcellJ + call DMGetDefaultSection(dm_local,section,ierr); CHKERRQ(ierr) + call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr) + call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr) + CHKERRQ(ierr) + call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr) + call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr) + call VecWAXPY(x_local,1.0,xx_local,solution_local,ierr); CHKERRQ(ierr) + do field = 1, dimPlex; do face = 1, mesh_Nboundaries + if (params%fieldBC%componentBC(field)%Mask(face)) then + call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,ierr) + if (bcSize > 0) then + call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,ierr) + CHKERRQ(ierr) + call utilities_projectBCValues(x_local,section,0,field-1,bcPoints, & + 0.0,params%fieldBC%componentBC(field)%Value(face),params%timeinc) + call ISDestroy(bcPoints,ierr); CHKERRQ(ierr) + endif + endif + enddo; enddo + +!-------------------------------------------------------------------------------------------------- +! evaluate field derivatives + do cell = cellStart, cellEnd-1 !< loop over all elements + call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr) !< get Dofs belonging to element + CHKERRQ(ierr) + call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr) + CHKERRQ(ierr) + IcellJMat = reshape(pInvcellJ,shape=[dimPlex,dimPlex]) + do qPt = 0, nQuadrature-1 + BMat = 0.0 + do basis = 0, nBasis-1 + do comp = 0, dimPlex-1 + cidx = basis*dimPlex+comp + BMat(comp*dimPlex+1:(comp+1)*dimPlex,basis*dimPlex+comp+1) = & + matmul(IcellJMat,basisFieldDer((qPt*nBasis*dimPlex+cidx )*dimPlex+1: & + (qPt*nBasis*dimPlex+cidx+1)*dimPlex )) + enddo + enddo + materialpoint_F(1:dimPlex,1:dimPlex,qPt+1,cell+1) = & + reshape(matmul(BMat,x_scal),shape=[dimPlex,dimPlex], order=[2,1]) + enddo + if (BBarStabilisation) then + detFAvg = math_det33(sum(materialpoint_F(1:3,1:3,1:nQuadrature,cell+1),dim=3)/real(nQuadrature)) + do qPt = 1, nQuadrature + materialpoint_F(1:dimPlex,1:dimPlex,qPt,cell+1) = & + materialpoint_F(1:dimPlex,1:dimPlex,qPt,cell+1)* & + (detFAvg/math_det33(materialpoint_F(1:3,1:3,qPt,cell+1)))**(1.0/real(dimPlex)) + + enddo + endif + call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr) + CHKERRQ(ierr) + enddo + +!-------------------------------------------------------------------------------------------------- +! evaluate constitutive response + call Utilities_constitutiveResponse(params%timeinc,P_av,ForwardData) + call MPI_Allreduce(MPI_IN_PLACE,terminallyIll,1,MPI_LOGICAL,MPI_LOR,PETSC_COMM_WORLD,ierr) + ForwardData = .false. + +!-------------------------------------------------------------------------------------------------- +! integrating residual + do cell = cellStart, cellEnd-1 !< loop over all elements + call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr) !< get Dofs belonging to element + CHKERRQ(ierr) + call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr) + CHKERRQ(ierr) + IcellJMat = reshape(pInvcellJ,shape=[dimPlex,dimPlex]) + f_scal = 0.0 + do qPt = 0, nQuadrature-1 + BMat = 0.0 + do basis = 0, nBasis-1 + do comp = 0, dimPlex-1 + cidx = basis*dimPlex+comp + BMat(comp*dimPlex+1:(comp+1)*dimPlex,basis*dimPlex+comp+1) = & + matmul(IcellJMat,basisFieldDer((qPt*nBasis*dimPlex+cidx )*dimPlex+1: & + (qPt*nBasis*dimPlex+cidx+1)*dimPlex )) + enddo + enddo + f_scal = f_scal + & + matmul(transpose(BMat), & + reshape(transpose(materialpoint_P(1:dimPlex,1:dimPlex,qPt+1,cell+1)), & + shape=[dimPlex*dimPlex]))*qWeights(qPt+1) + enddo + f_scal = f_scal*abs(detJ) + pf_scal => f_scal + call DMPlexVecSetClosure(dm_local,section,f_local,cell,pf_scal,ADD_VALUES,ierr) + CHKERRQ(ierr) + call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr) + CHKERRQ(ierr) + enddo + call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr) + +end subroutine FEM_mech_formResidual + + +!-------------------------------------------------------------------------------------------------- +!> @brief forms the FEM stiffness matrix +!-------------------------------------------------------------------------------------------------- +subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr) + use numerics, only: & + BBarStabilisation + use homogenization, only: & + materialpoint_dPdF, & + materialpoint_F + use math, only: & + math_inv33, & + math_identity2nd, & + math_det33 + use FEM_utilities, only: & + utilities_projectBCValues + + implicit none + + DM :: dm_local + PetscDS :: prob + Vec :: x_local, xx_local + Mat :: Jac_pre, Jac + PetscSection :: section, gSection + PetscReal :: detJ, IcellJMat(dimPlex,dimPlex) + PetscReal, target :: v0(dimPlex), cellJ(dimPlex*dimPlex), & + invcellJ(dimPlex*dimPlex) + PetscReal, pointer :: pV0(:), pCellJ(:), pInvcellJ(:) + PetscReal, dimension(:), pointer :: basisField, basisFieldDer + PetscInt :: cellStart, cellEnd, cell, field, face, & + qPt, basis, comp, cidx + PetscScalar, target :: K_e (cellDof,cellDof), & + K_eA (cellDof,cellDof), & + K_eB (cellDof,cellDof), & + K_eVec(cellDof*cellDof) + PetscReal :: BMat (dimPlex*dimPlex,cellDof), & + BMatAvg(dimPlex*dimPlex,cellDof), & + MatA (dimPlex*dimPlex,cellDof), & + MatB (1 ,cellDof) + PetscScalar, dimension(:), pointer :: pK_e, x_scal + PetscReal, dimension(3,3) :: F = math_I3, FAvg, FInv + PetscObject :: dummy + PetscInt :: bcSize + IS :: bcPoints + PetscErrorCode :: ierr + + pV0 => v0 + pCellJ => cellJ + pInvcellJ => invcellJ + call MatSetOption(Jac,MAT_KEEP_NONZERO_PATTERN,PETSC_TRUE,ierr); CHKERRQ(ierr) + call MatSetOption(Jac,MAT_NEW_NONZERO_ALLOCATION_ERR,PETSC_FALSE,ierr); CHKERRQ(ierr) + call MatZeroEntries(Jac,ierr); CHKERRQ(ierr) + call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr) + call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr) + call DMGetDefaultSection(dm_local,section,ierr); CHKERRQ(ierr) + call DMGetDefaultGlobalSection(dm_local,gSection,ierr); CHKERRQ(ierr) + + call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr) + call VecWAXPY(x_local,1.0,xx_local,solution_local,ierr); CHKERRQ(ierr) + do field = 1, dimPlex; do face = 1, mesh_Nboundaries + if (params%fieldBC%componentBC(field)%Mask(face)) then + call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,ierr) + if (bcSize > 0) then + call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,ierr) + CHKERRQ(ierr) + call utilities_projectBCValues(x_local,section,0,field-1,bcPoints, & + 0.0,params%fieldBC%componentBC(field)%Value(face),params%timeinc) + call ISDestroy(bcPoints,ierr); CHKERRQ(ierr) + endif + endif + enddo; enddo + call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr); CHKERRQ(ierr) + do cell = cellStart, cellEnd-1 !< loop over all elements + call DMPlexVecGetClosure(dm_local,section,x_local,cell,x_scal,ierr) !< get Dofs belonging to element + CHKERRQ(ierr) + call DMPlexComputeCellGeometryAffineFEM(dm_local,cell,pV0,pCellJ,pInvcellJ,detJ,ierr) + CHKERRQ(ierr) + IcellJMat = reshape(pInvcellJ, shape = [dimPlex,dimPlex]) + K_eA = 0.0 + K_eB = 0.0 + MatB = 0.0 + FAvg = 0.0 + BMatAvg = 0.0 + do qPt = 0, nQuadrature-1 + BMat = 0.0 + do basis = 0, nBasis-1 + do comp = 0, dimPlex-1 + cidx = basis*dimPlex+comp + BMat(comp*dimPlex+1:(comp+1)*dimPlex,basis*dimPlex+comp+1) = & + matmul(IcellJMat,basisFieldDer((qPt*nBasis*dimPlex+cidx )*dimPlex+1: & + (qPt*nBasis*dimPlex+cidx+1)*dimPlex )) + enddo + enddo + MatA = matmul(reshape(reshape(materialpoint_dPdF(1:dimPlex,1:dimPlex,1:dimPlex,1:dimPlex,qPt+1,cell+1), & + shape=[dimPlex,dimPlex,dimPlex,dimPlex], order=[2,1,4,3]), & + shape=[dimPlex*dimPlex,dimPlex*dimPlex]),BMat)*qWeights(qPt+1) + if (BBarStabilisation) then + F(1:dimPlex,1:dimPlex) = reshape(matmul(BMat,x_scal),shape=[dimPlex,dimPlex]) + FInv = math_inv33(F) + K_eA = K_eA + matmul(transpose(BMat),MatA)*math_det33(FInv)**(1.0/real(dimPlex)) + K_eB = K_eB - & + matmul(transpose(matmul(reshape(materialpoint_F(1:dimPlex,1:dimPlex,qPt+1,cell+1), & + shape=[dimPlex*dimPlex,1]), & + matmul(reshape(FInv(1:dimPlex,1:dimPlex), & + shape=[1,dimPlex*dimPlex],order=[2,1]),BMat))),MatA) + MatB = MatB + & + matmul(reshape(materialpoint_F(1:dimPlex,1:dimPlex,qPt+1,cell+1),shape=[1,dimPlex*dimPlex]),MatA) + FAvg = FAvg + F + BMatAvg = BMatAvg + BMat + else + K_eA = K_eA + matmul(transpose(BMat),MatA) + endif + enddo + if (BBarStabilisation) then + FInv = math_inv33(FAvg) + K_e = K_eA*math_det33(FAvg/real(nQuadrature))**(1.0/real(dimPlex)) + & + (matmul(matmul(transpose(BMatAvg), & + reshape(FInv(1:dimPlex,1:dimPlex),shape=[dimPlex*dimPlex,1],order=[2,1])),MatB) + & + K_eB)/real(dimPlex) + + else + K_e = K_eA + endif + K_e = K_e + eps*math_identity2nd(cellDof) + K_eVec = reshape(K_e, [cellDof*cellDof])*abs(detJ) + pK_e => K_eVec + call DMPlexMatSetClosure(dm_local,section,gSection,Jac,cell,pK_e,ADD_VALUES,ierr) + CHKERRQ(ierr) + call DMPlexVecRestoreClosure(dm_local,section,x_local,cell,x_scal,ierr) + CHKERRQ(ierr) + enddo + call MatAssemblyBegin(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr) + call MatAssemblyEnd(Jac,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr) + call MatAssemblyBegin(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr) + call MatAssemblyEnd(Jac_pre,MAT_FINAL_ASSEMBLY,ierr); CHKERRQ(ierr) + call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr) + +!-------------------------------------------------------------------------------------------------- +! apply boundary conditions + call DMPlexCreateRigidBody(dm_local,matnull,ierr); CHKERRQ(ierr) + call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr) + call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr) + call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr) + +end subroutine FEM_mech_formJacobian + +!-------------------------------------------------------------------------------------------------- +!> @brief forwarding routine +!-------------------------------------------------------------------------------------------------- +subroutine FEM_mech_forward(guess,timeinc,timeinc_old,fieldBC) + use FEM_utilities, only: & + cutBack + use homogenization, only: & + materialpoint_F0, & + materialpoint_F + use FEM_utilities, only: & + utilities_projectBCValues + + implicit none + type(tFieldBC), intent(in) :: & + fieldBC + real(pReal), intent(in) :: & + timeinc_old, & + timeinc + logical, intent(in) :: & + guess + PetscInt :: field, face + DM :: dm_local + Vec :: x_local + PetscSection :: section + PetscInt :: bcSize + IS :: bcPoints + PetscErrorCode :: ierr + +!-------------------------------------------------------------------------------------------------- +! forward last inc + if (guess .and. .not. cutBack) then + ForwardData = .True. + materialpoint_F0 = materialpoint_F + call SNESGetDM(mech_snes,dm_local,ierr); CHKERRQ(ierr) !< retrieve mesh info from mech_snes into dm_local + call DMGetDefaultSection(dm_local,section,ierr); CHKERRQ(ierr) + call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr) + call VecSet(x_local,0.0,ierr); CHKERRQ(ierr) + call DMGlobalToLocalBegin(dm_local,solution,INSERT_VALUES,x_local,ierr) !< retrieve my partition of global solution vector + CHKERRQ(ierr) + call DMGlobalToLocalEnd(dm_local,solution,INSERT_VALUES,x_local,ierr) + CHKERRQ(ierr) + call VecAXPY(solution_local,1.0,x_local,ierr); CHKERRQ(ierr) + do field = 1, dimPlex; do face = 1, mesh_Nboundaries + if (fieldBC%componentBC(field)%Mask(face)) then + call DMGetStratumSize(dm_local,'Face Sets',mesh_boundaries(face),bcSize,ierr) + if (bcSize > 0) then + call DMGetStratumIS(dm_local,'Face Sets',mesh_boundaries(face),bcPoints,ierr) + CHKERRQ(ierr) + call utilities_projectBCValues(solution_local,section,0,field-1,bcPoints, & + 0.0,fieldBC%componentBC(field)%Value(face),timeinc_old) + call ISDestroy(bcPoints,ierr); CHKERRQ(ierr) + endif + endif + enddo; enddo + call DMRestoreLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr) + +!-------------------------------------------------------------------------------------------------- +! update rate and forward last inc + call VecCopy(solution,solution_rate,ierr); CHKERRQ(ierr) + call VecScale(solution_rate,1.0/timeinc_old,ierr); CHKERRQ(ierr) + endif + call VecCopy(solution_rate,solution,ierr); CHKERRQ(ierr) + call VecScale(solution,timeinc,ierr); CHKERRQ(ierr) + +end subroutine FEM_mech_forward + + +!-------------------------------------------------------------------------------------------------- +!> @brief reporting +!-------------------------------------------------------------------------------------------------- +subroutine FEM_mech_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr) + use numerics, only: & + err_struct_tolAbs, & + err_struct_tolRel + use IO, only: & + IO_intOut + use FEsolving, only: & + terminallyIll + + implicit none + SNES :: snes_local + PetscInt :: PETScIter + PetscReal :: xnorm,snorm,fnorm,divTol + SNESConvergedReason :: reason + PetscObject :: dummy + PetscErrorCode :: ierr + +!-------------------------------------------------------------------------------------------------- +! report + divTol = max(maxval(abs(P_av(1:dimPlex,1:dimPlex)))*err_struct_tolRel,err_struct_tolAbs) + call SNESConvergedDefault(snes_local,PETScIter,xnorm,snorm,fnorm/divTol,reason,dummy,ierr) + CHKERRQ(ierr) + if (terminallyIll) reason = SNES_DIVERGED_FUNCTION_DOMAIN + if (worldrank == 0) then + write(6,'(1/,1x,a,a,i0,a,i0,f0.3)') trim(incInfo), & + ' @ Iteration ',PETScIter,' mechanical residual norm = ', & + int(fnorm/divTol),fnorm/divTol-int(fnorm/divTol) + write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress / MPa =',& + transpose(P_av)*1.e-6_pReal + flush(6) + endif + +end subroutine FEM_mech_converged + +!-------------------------------------------------------------------------------------------------- +!> @brief output routine +!-------------------------------------------------------------------------------------------------- +subroutine FEM_mech_output(inc,fieldBC) + use material, only: & + material_Nhomogenization, & + material_Ncrystallite, & + material_Nphase, & + homogenization_maxNgrains, & + homogenization_name, & + crystallite_name, & + phase_name + use homogenization, only: & + homogOutput, & + crystalliteOutput, & + phaseOutput + use numerics, only: & + integrationOrder + use FEM_utilities, only: & + resUnit, & + coordinatesVec, & + homogenizationResultsVec, & + crystalliteResultsVec, & + phaseResultsVec + + implicit none + integer(pInt), intent(in) :: inc + type(tFieldBC),intent(in) :: fieldBC + DM :: dm_local + PetscDS :: prob + Vec :: localVec + PetscScalar, dimension(:), pointer :: x_scal, coordinates, results + PetscSection :: section + PetscReal, pointer :: basisField(:), basisFieldDer(:) + PetscInt :: nodeStart, nodeEnd, node + PetscInt :: faceStart, faceEnd, face + PetscInt :: cellStart, cellEnd, cell + PetscInt :: field, qPt, qOffset, fOffset, dim, gType, cSize + PetscInt :: homog, cryst, grain, phase, res, resSize + PetscErrorCode :: ierr + character(len=1024) :: resultPartition, incPartition, homogPartition, & + crystPartition, phasePartition, & + grainStr + integer(pInt) :: ctr + + write(incPartition,'(a11,i0)') '/Increment_',inc + call PetscViewerHDF5PushGroup(resUnit, trim(incPartition), ierr); CHKERRQ(ierr) + call SNESGetDM(mech_snes,dm_local,ierr); CHKERRQ(ierr) !< retrieve mesh info from mech_snes into dm_local + call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr) !< retrieve discretization from mesh and store in prob + call DMGetDefaultSection(dm_local,section,ierr); CHKERRQ(ierr) !< retrieve section (degrees of freedom) + call DMGetLocalVector(dm_local,localVec,ierr); CHKERRQ(ierr) !< retrieve local vector + call VecCopy(solution_local,localVec,ierr); CHKERRQ(ierr) + + call VecGetArrayF90(coordinatesVec, coordinates, ierr); CHKERRQ(ierr) + ctr = 1_pInt + select case (integrationOrder) + case(1_pInt) !< first order quadrature + call DMPlexGetDepthStratum(dm_local,0,nodeStart,nodeEnd,ierr); CHKERRQ(ierr) !< get index range of entities at dimension 0 (i.e., all nodes) + do node = nodeStart, nodeEnd-1 !< loop over all nodes in mesh + call DMPlexVecGetClosure(dm_local,section,localVec,node,x_scal,ierr) !< x_scal = localVec (i.e. solution) at node + CHKERRQ(ierr) + do dim = 1, dimPlex + coordinates(ctr) = x_scal(dim); ctr = ctr + 1_pInt !< coordinates of node + enddo + call DMPlexVecRestoreClosure(dm_local,section,localVec,node,x_scal,ierr) !< disassociate x_scal pointer + CHKERRQ(ierr) + enddo + case(2_pInt) !< second order quadrature + call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr) !< get index range of highest dimension object (i.e. cells of mesh) TODO 3D assumption!! + CHKERRQ(ierr) + do cell = cellStart, cellEnd-1 !< loop over all elements + call DMPlexVecGetClosure(dm_local,section,localVec,cell,x_scal,ierr) + CHKERRQ(ierr) + do dim = 1, dimPlex + coordinates(ctr) = sum(x_scal(dim:cellDof:dimPlex))/real(nBasis) !< coordinates of cell center + ctr = ctr + 1_pInt + enddo + call DMPlexVecRestoreClosure(dm_local,section,localVec,cell,x_scal,ierr) + CHKERRQ(ierr) + enddo + call DMPlexGetDepthStratum(dm_local,0,nodeStart,nodeEnd,ierr) !< get index range of entities at dimension 0 (i.e., all nodes) + CHKERRQ(ierr) + do node = nodeStart, nodeEnd-1 !< loop over all nodes + call DMPlexVecGetClosure(dm_local,section,localVec,node,x_scal,ierr) + CHKERRQ(ierr) + do dim = 1, dimPlex + coordinates(ctr) = x_scal(dim) !< coordinates of cell corners + ctr = ctr + 1_pInt + enddo + call DMPlexVecRestoreClosure(dm_local,section,localVec,node,x_scal,ierr) + CHKERRQ(ierr) + enddo + do gType = 1, dimPlex-1 + call DMPlexGetHeightStratum(dm_local,gType,faceStart,faceEnd,ierr) !< get index range of entities at dimension N-1 (i.e., all faces) + CHKERRQ(ierr) + do face = faceStart, faceEnd-1 !< loop over all elements + call DMPlexVecGetClosure(dm_local,section,localVec,face,x_scal,ierr) + CHKERRQ(ierr) + cSize = size(x_scal) + do dim = 1, dimPlex + coordinates(ctr) = sum(x_scal(dim:cSize:dimPlex))/real(cSize/dimPlex) !< coordinates of edge/face centers TODO quadratic element assumption used here! + ctr = ctr + 1_pInt + enddo + call DMPlexVecRestoreClosure(dm_local,section,localVec,face,x_scal,ierr) + CHKERRQ(ierr) + enddo + enddo + case default + call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr) !< get index range of elements (mesh cells) + CHKERRQ(ierr) + do cell = cellStart, cellEnd-1 !< loop over all elements + call DMPlexVecGetClosure(dm_local, & !< mesh + section, & !< distribution of DoF on mesh + localVec, & !< overall solution vector (i.e. all DoFs)... + cell, & !< ...at this cell + x_scal, & !< store all DoFs of closure (faces, edges, nodes if present) into x_scal + ierr) !< --> get coordinates of closure entities with DoFs + CHKERRQ(ierr) + qOffset = 0 + do qPt = 1, nQuadrature !< loop over each quad point in cell + fOffset = 0 + do field = 0, dimPlex-1 !< loop over each solution field (e.g., x,y,z coordinates) + call PetscDSGetTabulation(prob,field,basisField,basisFieldDer,ierr) !< retrieve shape function at each quadrature point for field + CHKERRQ(ierr) + coordinates(ctr) = real(sum(basisField(qOffset+1:qOffset+nBasis)* & + x_scal(fOffset+1:fOffset+nBasis)), pReal) !< interpolate field value (in x_scal) to quad points + ctr = ctr + 1_pInt + fOffset = fOffset + nBasis !< wind forward by one field + enddo + qOffset = qOffset + nBasis !< wind forward by one quad point + enddo + call DMPlexVecRestoreClosure(dm_local,section,localVec,cell,x_scal,ierr) + CHKERRQ(ierr) + enddo + end select + call VecRestoreArrayF90(coordinatesVec, coordinates, ierr); CHKERRQ(ierr) + call VecAssemblyBegin(coordinatesVec, ierr); CHKERRQ(ierr) + call VecAssemblyEnd (coordinatesVec, ierr); CHKERRQ(ierr) + call VecView(coordinatesVec, resUnit, ierr); CHKERRQ(ierr) + call DMRestoreLocalVector(dm_local,localVec,ierr); CHKERRQ(ierr) + + do homog = 1, material_Nhomogenization + call VecGetSize(homogenizationResultsVec(homog),resSize,ierr) + if (resSize > 0) then + homogPartition = trim(incPartition)//'/Homog_'//trim(homogenization_name(homog)) + call PetscViewerHDF5PushGroup(resUnit, homogPartition, ierr) + CHKERRQ(ierr) + do res = 1, homogOutput(homog)%sizeResults + write(resultPartition,'(a12,i0)') 'homogResult_',res + call PetscObjectSetName(homogenizationResultsVec(homog),trim(resultPartition),ierr) + CHKERRQ(ierr) + call VecGetArrayF90(homogenizationResultsVec(homog),results,ierr);CHKERRQ(ierr) + results = homogOutput(homog)%output(res,:) + call VecRestoreArrayF90(homogenizationResultsVec(homog), results, ierr) + CHKERRQ(ierr) + call VecAssemblyBegin(homogenizationResultsVec(homog), ierr); CHKERRQ(ierr) + call VecAssemblyEnd (homogenizationResultsVec(homog), ierr); CHKERRQ(ierr) + call VecView(homogenizationResultsVec(homog), resUnit, ierr); CHKERRQ(ierr) + enddo + call PetscViewerHDF5PopGroup(resUnit, ierr); CHKERRQ(ierr) + endif + enddo + do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains + call VecGetSize(crystalliteResultsVec(cryst,grain),resSize,ierr) + if (resSize > 0) then + write(grainStr,'(a,i0)') 'Grain',grain + crystPartition = trim(incPartition)//'/Crystallite_'//trim(crystallite_name(cryst))//'_'//trim(grainStr) + call PetscViewerHDF5PushGroup(resUnit, crystPartition, ierr) + CHKERRQ(ierr) + do res = 1, crystalliteOutput(cryst,grain)%sizeResults + write(resultPartition,'(a18,i0)') 'crystalliteResult_',res + call PetscObjectSetName(crystalliteResultsVec(cryst,grain),trim(resultPartition),ierr) + CHKERRQ(ierr) + call VecGetArrayF90(crystalliteResultsVec(cryst,grain),results,ierr) + CHKERRQ(ierr) + results = crystalliteOutput(cryst,grain)%output(res,:) + call VecRestoreArrayF90(crystalliteResultsVec(cryst,grain), results, ierr) + CHKERRQ(ierr) + call VecAssemblyBegin(crystalliteResultsVec(cryst,grain), ierr);CHKERRQ(ierr) + call VecAssemblyEnd (crystalliteResultsVec(cryst,grain), ierr);CHKERRQ(ierr) + call VecView(crystalliteResultsVec(cryst,grain), resUnit, ierr);CHKERRQ(ierr) + enddo + call PetscViewerHDF5PopGroup(resUnit, ierr); CHKERRQ(ierr) + endif + enddo; enddo + do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains + call VecGetSize(phaseResultsVec(phase,grain),resSize,ierr) + if (resSize > 0) then + write(grainStr,'(a,i0)') 'Grain',grain + phasePartition = trim(incPartition)//'/Phase_'//trim(phase_name(phase))//'_'//trim(grainStr) + call PetscViewerHDF5PushGroup(resUnit, phasePartition, ierr) + CHKERRQ(ierr) + do res = 1, phaseOutput(phase,grain)%sizeResults + write(resultPartition,'(a12,i0)') 'phaseResult_',res + call PetscObjectSetName(phaseResultsVec(phase,grain),trim(resultPartition),ierr) + CHKERRQ(ierr) + call VecGetArrayF90(phaseResultsVec(phase,grain),results,ierr);CHKERRQ(ierr) + results = phaseOutput(phase,grain)%output(res,:) + call VecRestoreArrayF90(phaseResultsVec(phase,grain), results, ierr) + CHKERRQ(ierr) + call VecAssemblyBegin(phaseResultsVec(phase,grain), ierr); CHKERRQ(ierr) + call VecAssemblyEnd (phaseResultsVec(phase,grain), ierr); CHKERRQ(ierr) + call VecView(phaseResultsVec(phase,grain), resUnit, ierr); CHKERRQ(ierr) + enddo + call PetscViewerHDF5PopGroup(resUnit, ierr); CHKERRQ(ierr) + endif + enddo; enddo + +end subroutine FEM_mech_output + +!-------------------------------------------------------------------------------------------------- +!> @brief destroy routine +!-------------------------------------------------------------------------------------------------- +subroutine FEM_mech_destroy() + + implicit none + PetscErrorCode :: ierr + + call VecDestroy(solution,ierr); CHKERRQ(ierr) + call VecDestroy(solution_rate,ierr); CHKERRQ(ierr) + call SNESDestroy(mech_snes,ierr); CHKERRQ(ierr) + +end subroutine FEM_mech_destroy + +end module FEM_mech diff --git a/src/FEM_mesh.f90 b/src/FEM_mesh.f90 new file mode 100644 index 000000000..82b91ddc9 --- /dev/null +++ b/src/FEM_mesh.f90 @@ -0,0 +1,446 @@ +!-------------------------------------------------------------------------------------------------- +!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH +!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH +!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH +!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH +!> @brief Driver controlling inner and outer load case looping of the FEM solver +!> @details doing cutbacking, forwarding in case of restart, reporting statistics, writing +!> results +!-------------------------------------------------------------------------------------------------- +module mesh + use, intrinsic :: iso_c_binding + use prec, only: pReal, pInt + + implicit none +#include + private + integer(pInt), public, protected :: & + mesh_Nboundaries, & + mesh_NcpElems, & !< total number of CP elements in mesh + mesh_NcpElemsGlobal, & + mesh_Nnodes, & !< total number of nodes in mesh + mesh_maxNnodes, & !< max number of nodes in any CP element + mesh_maxNips, & !< max number of IPs in any CP element + mesh_maxNipNeighbors, & + mesh_Nelems !< total number of elements in mesh + + real(pReal), public, protected :: charLength + + integer(pInt), dimension(:,:), allocatable, public, protected :: & + mesh_element !< FEid, type(internal representation), material, texture, node indices as CP IDs + + real(pReal), dimension(:,:), allocatable, public :: & + mesh_node !< node x,y,z coordinates (after deformation! ONLY FOR MARC!!!) + + real(pReal), dimension(:,:), allocatable, public, protected :: & + mesh_ipVolume, & !< volume associated with IP (initially!) + mesh_node0 !< node x,y,z coordinates (initially!) + + real(pReal), dimension(:,:,:), allocatable, public :: & + mesh_ipCoordinates !< IP x,y,z coordinates (after deformation!) + + real(pReal), dimension(:,:,:), allocatable, public, protected :: & + mesh_ipArea !< area of interface to neighboring IP (initially!) + + real(pReal),dimension(:,:,:,:), allocatable, public, protected :: & + mesh_ipAreaNormal !< area normal of interface to neighboring IP (initially!) + + integer(pInt), dimension(:,:,:,:), allocatable, public, protected :: & + mesh_ipNeighborhood !< 6 or less neighboring IPs as [element_num, IP_index, neighbor_index that points to me] + + logical, dimension(3), public, protected :: mesh_periodicSurface !< flag indicating periodic outer surfaces (used for fluxes) + + integer(pInt), dimension(:,:), allocatable, target, private :: & + mesh_mapFEtoCPelem, & !< [sorted FEid, corresponding CPid] + mesh_mapFEtoCPnode !< [sorted FEid, corresponding CPid] + + DM, public :: geomMesh + + integer(pInt), dimension(:), allocatable, public, protected :: & + mesh_boundaries + +! These definitions should actually reside in the FE-solver specific part (different for MARC/ABAQUS) +! Hence, I suggest to prefix with "FE_" + + integer(pInt), parameter, public :: & + FE_Nelemtypes = 1_pInt, & + FE_Ngeomtypes = 1_pInt, & + FE_Ncelltypes = 1_pInt, & + FE_maxNnodes = 1_pInt, & + FE_maxNips = 14_pInt + + integer(pInt), dimension(FE_Nelemtypes), parameter, public :: FE_geomtype = & !< geometry type of particular element type + int([1],pInt) + + integer(pInt), dimension(FE_Ngeomtypes), parameter, public :: FE_celltype = & !< cell type that is used by each geometry type + int([1],pInt) + + integer(pInt), dimension(FE_Nelemtypes), parameter, public :: FE_Nnodes = & !< number of nodes that constitute a specific type of element + int([0],pInt) + + integer(pInt), dimension(FE_Ngeomtypes), public :: FE_Nips = & !< number of IPs in a specific type of element + int([0],pInt) + + integer(pInt), dimension(FE_Ncelltypes), parameter, public :: FE_NipNeighbors = & !< number of ip neighbors / cell faces in a specific cell type + int([6],pInt) + + + public :: & + mesh_init, & + mesh_FEasCP, & + mesh_FEM_build_ipVolumes, & + mesh_FEM_build_ipCoordinates, & + mesh_cellCenterCoordinates + + external :: & + MPI_abort, & + MPI_Bcast, & + DMClone, & + DMGetDimension, & + DMPlexCreateFromFile, & + DMPlexDistribute, & + DMPlexCopyCoordinates, & + DMGetStratumSize, & + DMPlexGetHeightStratum, & + DMPlexGetLabelValue, & + DMPlexSetLabelValue, & + DMDestroy + +contains + + +!-------------------------------------------------------------------------------------------------- +!> @brief initializes the mesh by calling all necessary private routines the mesh module +!! Order and routines strongly depend on type of solver +!-------------------------------------------------------------------------------------------------- +subroutine mesh_init(ip,el) + use DAMASK_interface + use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment) + use IO, only: & + IO_timeStamp, & + IO_error, & + IO_open_file, & + IO_stringPos, & + IO_intValue, & + IO_EOF, & + IO_read, & + IO_isBlank + use debug, only: & + debug_e, & + debug_i + use numerics, only: & + usePingPong, & + integrationOrder, & + worldrank, & + worldsize + use FEsolving, only: & + FEsolving_execElem, & + FEsolving_execIP, & + calcMode + use FEM_Zoo, only: & + FEM_Zoo_nQuadrature, & + FEM_Zoo_QuadraturePoints + + implicit none + integer(pInt), parameter :: FILEUNIT = 222_pInt + integer(pInt), intent(in) :: el, ip + integer(pInt) :: j + integer(pInt), allocatable, dimension(:) :: chunkPos + integer :: dimPlex + character(len=512) :: & + line + logical :: flag + PetscSF :: sf + DM :: globalMesh + PetscInt :: face, nFaceSets + PetscInt, pointer :: pFaceSets(:) + IS :: faceSetIS + PetscErrorCode :: ierr + + + if (worldrank == 0) then + write(6,'(/,a)') ' <<<+- mesh init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() +#include "compilation_info.f90" + endif + + if (allocated(mesh_mapFEtoCPelem)) deallocate(mesh_mapFEtoCPelem) + if (allocated(mesh_mapFEtoCPnode)) deallocate(mesh_mapFEtoCPnode) + if (allocated(mesh_node0)) deallocate(mesh_node0) + if (allocated(mesh_node)) deallocate(mesh_node) + if (allocated(mesh_element)) deallocate(mesh_element) + if (allocated(mesh_ipCoordinates)) deallocate(mesh_ipCoordinates) + if (allocated(mesh_ipVolume)) deallocate(mesh_ipVolume) + + call DMPlexCreateFromFile(PETSC_COMM_WORLD,geometryFile,PETSC_TRUE,globalMesh,ierr) + CHKERRQ(ierr) + call DMGetDimension(globalMesh,dimPlex,ierr) + CHKERRQ(ierr) + call DMGetStratumSize(globalMesh,'depth',dimPlex,mesh_NcpElemsGlobal,ierr) + CHKERRQ(ierr) + call DMGetLabelSize(globalMesh,'Face Sets',mesh_Nboundaries,ierr) + CHKERRQ(ierr) + call MPI_Bcast(mesh_Nboundaries,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) + call MPI_Bcast(mesh_NcpElemsGlobal,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) + call MPI_Bcast(dimPlex,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) + + allocate(mesh_boundaries(mesh_Nboundaries), source = 0_pInt) + call DMGetLabelSize(globalMesh,'Face Sets',nFaceSets,ierr) + CHKERRQ(ierr) + call DMGetLabelIdIS(globalMesh,'Face Sets',faceSetIS,ierr) + CHKERRQ(ierr) + if (nFaceSets > 0) call ISGetIndicesF90(faceSetIS,pFaceSets,ierr) + do face = 1, nFaceSets + mesh_boundaries(face) = pFaceSets(face) + enddo + if (nFaceSets > 0) call ISRestoreIndicesF90(faceSetIS,pFaceSets,ierr) + call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) + + if (worldrank == 0) then + j = 0 + flag = .false. + call IO_open_file(FILEUNIT,trim(geometryFile)) + do + read(FILEUNIT,'(a512)') line + if (trim(line) == IO_EOF) exit ! skip empty lines + if (trim(line) == '$Elements') then + read(FILEUNIT,'(a512)') line + read(FILEUNIT,'(a512)') line + flag = .true. + endif + if (trim(line) == '$EndElements') exit + if (flag) then + chunkPos = IO_stringPos(line) + if (chunkPos(1) == 3+IO_intValue(line,chunkPos,3)+dimPlex+1) then + call DMSetLabelValue(globalMesh,'material',j,IO_intValue(line,chunkPos,4),ierr) + CHKERRQ(ierr) + j = j + 1 + endif ! count all identifiers to allocate memory and do sanity check + endif + enddo + close (FILEUNIT) + endif + + if (worldsize > 1) then + call DMPlexDistribute(globalMesh,0,sf,geomMesh,ierr) + CHKERRQ(ierr) + else + call DMClone(globalMesh,geomMesh,ierr) + CHKERRQ(ierr) + endif + call DMDestroy(globalMesh,ierr); CHKERRQ(ierr) + + call DMGetStratumSize(geomMesh,'depth',dimPlex,mesh_Nelems,ierr) + CHKERRQ(ierr) + call DMGetStratumSize(geomMesh,'depth',0,mesh_Nnodes,ierr) + CHKERRQ(ierr) + mesh_NcpElems = mesh_Nelems + call mesh_FEM_mapNodesAndElems + + FE_Nips(FE_geomtype(1_pInt)) = FEM_Zoo_nQuadrature(dimPlex,integrationOrder) + mesh_maxNnodes = FE_Nnodes(1_pInt) + mesh_maxNips = FE_Nips(1_pInt) + call mesh_FEM_build_ipCoordinates(dimPlex,FEM_Zoo_QuadraturePoints(dimPlex,integrationOrder)%p) + call mesh_FEM_build_ipVolumes(dimPlex) + + allocate (mesh_element (4_pInt+mesh_maxNnodes,mesh_NcpElems)); mesh_element = 0_pInt + do j = 1, mesh_NcpElems + mesh_element( 1,j) = j + mesh_element( 2,j) = 1_pInt ! elem type + mesh_element( 3,j) = 1_pInt ! homogenization + call DMGetLabelValue(geomMesh,'material',j-1,mesh_element(4,j),ierr) + CHKERRQ(ierr) + end do + + if (usePingPong .and. (mesh_Nelems /= mesh_NcpElems)) & + call IO_error(600_pInt) ! ping-pong must be disabled when having non-DAMASK elements + if (debug_e < 1 .or. debug_e > mesh_NcpElems) & + call IO_error(602_pInt,ext_msg='element') ! selected element does not exist + if (debug_i < 1 .or. debug_i > FE_Nips(FE_geomtype(mesh_element(2_pInt,debug_e)))) & + call IO_error(602_pInt,ext_msg='IP') ! selected element does not have requested IP + + FEsolving_execElem = [ 1_pInt,mesh_NcpElems ] ! parallel loop bounds set to comprise all DAMASK elements + if (allocated(FEsolving_execIP)) deallocate(FEsolving_execIP) + allocate(FEsolving_execIP(2_pInt,mesh_NcpElems)); FEsolving_execIP = 1_pInt ! parallel loop bounds set to comprise from first IP... + forall (j = 1_pInt:mesh_NcpElems) FEsolving_execIP(2,j) = FE_Nips(FE_geomtype(mesh_element(2,j))) ! ...up to own IP count for each element + + if (allocated(calcMode)) deallocate(calcMode) + allocate(calcMode(mesh_maxNips,mesh_NcpElems)) + calcMode = .false. ! pretend to have collected what first call is asking (F = I) + calcMode(ip,mesh_FEasCP('elem',el)) = .true. ! first ip,el needs to be already pingponged to "calc" + +end subroutine mesh_init + +!-------------------------------------------------------------------------------------------------- +!> @brief Gives the FE to CP ID mapping by binary search through lookup array +!! valid questions (what) are 'elem', 'node' +!-------------------------------------------------------------------------------------------------- +integer(pInt) function mesh_FEasCP(what,myID) + use IO, only: & + IO_lc + + implicit none + character(len=*), intent(in) :: what + integer(pInt), intent(in) :: myID + + integer(pInt), dimension(:,:), pointer :: lookupMap + integer(pInt) :: lower,upper,center + + mesh_FEasCP = 0_pInt + select case(IO_lc(what(1:4))) + case('elem') + lookupMap => mesh_mapFEtoCPelem + case('node') + lookupMap => mesh_mapFEtoCPnode + case default + return + endselect + + lower = 1_pInt + upper = int(size(lookupMap,2_pInt),pInt) + + if (lookupMap(1_pInt,lower) == myID) then ! check at bounds QUESTION is it valid to extend bounds by 1 and just do binary search w/o init check at bounds? + mesh_FEasCP = lookupMap(2_pInt,lower) + return + elseif (lookupMap(1_pInt,upper) == myID) then + mesh_FEasCP = lookupMap(2_pInt,upper) + return + endif + + binarySearch: do while (upper-lower > 1_pInt) + center = (lower+upper)/2_pInt + if (lookupMap(1_pInt,center) < myID) then + lower = center + elseif (lookupMap(1_pInt,center) > myID) then + upper = center + else + mesh_FEasCP = lookupMap(2_pInt,center) + exit + endif + enddo binarySearch + +end function mesh_FEasCP + + +!-------------------------------------------------------------------------------------------------- +!> @brief Calculates cell center coordinates. +!-------------------------------------------------------------------------------------------------- +pure function mesh_cellCenterCoordinates(ip,el) + + implicit none + integer(pInt), intent(in) :: el, & !< element number + ip !< integration point number + real(pReal), dimension(3) :: mesh_cellCenterCoordinates !< x,y,z coordinates of the cell center of the requested IP cell + + end function mesh_cellCenterCoordinates + + +!-------------------------------------------------------------------------------------------------- +!> @brief Calculates IP volume. Allocates global array 'mesh_ipVolume' +!> @details The IP volume is calculated differently depending on the cell type. +!> 2D cells assume an element depth of one in order to calculate the volume. +!> For the hexahedral cell we subdivide the cell into subvolumes of pyramidal +!> shape with a cell face as basis and the central ip at the tip. This subvolume is +!> calculated as an average of four tetrahedals with three corners on the cell face +!> and one corner at the central ip. +!-------------------------------------------------------------------------------------------------- +subroutine mesh_FEM_build_ipVolumes(dimPlex) + use math, only: & + math_I3, & + math_det33 + + implicit none + PetscInt :: dimPlex + PetscReal :: vol + PetscReal, target :: cent(dimPlex), norm(dimPlex) + PetscReal, pointer :: pCent(:), pNorm(:) + PetscInt :: cellStart, cellEnd, cell + PetscErrorCode :: ierr + + if (.not. allocated(mesh_ipVolume)) then + allocate(mesh_ipVolume(mesh_maxNips,mesh_NcpElems)) + mesh_ipVolume = 0.0_pReal + endif + + call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr) + pCent => cent + pNorm => norm + do cell = cellStart, cellEnd-1 + call DMPlexComputeCellGeometryFVM(geomMesh,cell,vol,pCent,pNorm,ierr) + CHKERRQ(ierr) + mesh_ipVolume(:,cell+1) = vol/real(mesh_maxNips,pReal) + enddo + +end subroutine mesh_FEM_build_ipVolumes + + +!-------------------------------------------------------------------------------------------------- +!> @brief Calculates IP Coordinates. Allocates global array 'mesh_ipCoordinates' +! Called by all solvers in mesh_init in order to initialize the ip coordinates. +! Later on the current ip coordinates are directly prvided by the spectral solver and by Abaqus, +! so no need to use this subroutine anymore; Marc however only provides nodal displacements, +! so in this case the ip coordinates are always calculated on the basis of this subroutine. +! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! FOR THE MOMENT THIS SUBROUTINE ACTUALLY CALCULATES THE CELL CENTER AND NOT THE IP COORDINATES, +! AS THE IP IS NOT (ALWAYS) LOCATED IN THE CENTER OF THE IP VOLUME. +! HAS TO BE CHANGED IN A LATER VERSION. +! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!-------------------------------------------------------------------------------------------------- +subroutine mesh_FEM_build_ipCoordinates(dimPlex,qPoints) + + implicit none + PetscInt, intent(in) :: dimPlex + PetscReal, intent(in) :: qPoints(mesh_maxNips*dimPlex) + PetscReal, target :: v0(dimPlex), cellJ(dimPlex*dimPlex), invcellJ(dimPlex*dimPlex) + PetscReal, pointer :: pV0(:), pCellJ(:), pInvcellJ(:) + PetscReal :: detJ + PetscInt :: cellStart, cellEnd, cell, qPt, dirI, dirJ, qOffset + PetscErrorCode :: ierr + + if (.not. allocated(mesh_ipCoordinates)) then + allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems)) + mesh_ipCoordinates = 0.0_pReal + endif + + pV0 => v0 + pCellJ => cellJ + pInvcellJ => invcellJ + call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr) + do cell = cellStart, cellEnd-1 !< loop over all elements + call DMPlexComputeCellGeometryAffineFEM(geomMesh,cell,pV0,pCellJ,pInvcellJ,detJ,ierr) + CHKERRQ(ierr) + qOffset = 0 + do qPt = 1, mesh_maxNips + do dirI = 1, dimPlex + mesh_ipCoordinates(dirI,qPt,cell+1) = pV0(dirI) + do dirJ = 1, dimPlex + mesh_ipCoordinates(dirI,qPt,cell+1) = mesh_ipCoordinates(dirI,qPt,cell+1) + & + pCellJ((dirI-1)*dimPlex+dirJ)*(qPoints(qOffset+dirJ) + 1.0) + enddo + enddo + qOffset = qOffset + dimPlex + enddo + enddo + +end subroutine mesh_FEM_build_ipCoordinates + + +!-------------------------------------------------------------------------------------------------- +!> @brief fake map node from FE ID to internal (consecutive) representation for node and element +!! Allocates global array 'mesh_mapFEtoCPnode' and 'mesh_mapFEtoCPelem' +!-------------------------------------------------------------------------------------------------- +subroutine mesh_FEM_mapNodesAndElems + use math, only: & + math_range + + implicit none + allocate (mesh_mapFEtoCPnode(2_pInt,mesh_Nnodes), source = 0_pInt) + allocate (mesh_mapFEtoCPelem(2_pInt,mesh_NcpElems), source = 0_pInt) + + mesh_mapFEtoCPnode = spread(math_range(mesh_Nnodes),1,2) + mesh_mapFEtoCPelem = spread(math_range(mesh_NcpElems),1,2) + +end subroutine mesh_FEM_mapNodesAndElems + + +end module mesh diff --git a/src/FEM_utilities.f90 b/src/FEM_utilities.f90 new file mode 100644 index 000000000..621a32508 --- /dev/null +++ b/src/FEM_utilities.f90 @@ -0,0 +1,819 @@ +!-------------------------------------------------------------------------------------------------- +!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH +!> @brief Utilities used by the FEM solver +!-------------------------------------------------------------------------------------------------- +module FEM_utilities + use, intrinsic :: iso_c_binding + use prec, only: & + pReal, & + pInt + + implicit none + private +#include +!-------------------------------------------------------------------------------------------------- +! + logical, public :: cutBack = .false. !< cut back of BVP solver in case convergence is not achieved or a material point is terminally ill + integer(pInt), public, parameter :: maxFields = 6_pInt + integer(pInt), public :: nActiveFields = 0_pInt + +!-------------------------------------------------------------------------------------------------- +! grid related information information + real(pReal), public :: wgt !< weighting factor 1/Nelems + real(pReal), public :: wgtDof !< weighting factor 1/Nelems + real(pReal), public :: C_volAvg(3,3,3,3) + +!-------------------------------------------------------------------------------------------------- +! output data + PetscViewer, public :: resUnit + Vec, public :: coordinatesVec + Vec, allocatable, public :: homogenizationResultsVec(:), & + crystalliteResultsVec(:,:), & + phaseResultsVec(:,:) + +!-------------------------------------------------------------------------------------------------- +! field labels information + character(len=*), parameter, public :: & + FIELD_MECH_label = 'mechanical', & + FIELD_THERMAL_label = 'thermal', & + FIELD_DAMAGE_label = 'damage', & + FIELD_SOLUTE_label = 'solute', & + FIELD_MGTWIN_label = 'mgtwin' + + enum, bind(c) + enumerator :: FIELD_UNDEFINED_ID, & + FIELD_MECH_ID, & + FIELD_THERMAL_ID, & + FIELD_DAMAGE_ID, & + FIELD_SOLUTE_ID, & + FIELD_MGTWIN_ID + end enum + enum, bind(c) + enumerator :: COMPONENT_UNDEFINED_ID, & + COMPONENT_MECH_X_ID, & + COMPONENT_MECH_Y_ID, & + COMPONENT_MECH_Z_ID, & + COMPONENT_THERMAL_T_ID, & + COMPONENT_DAMAGE_PHI_ID, & + COMPONENT_SOLUTE_CV_ID, & + COMPONENT_SOLUTE_CVPOT_ID, & + COMPONENT_SOLUTE_CH_ID, & + COMPONENT_SOLUTE_CHPOT_ID, & + COMPONENT_SOLUTE_CVaH_ID, & + COMPONENT_SOLUTE_CVaHPOT_ID, & + COMPONENT_MGTWIN_PHI_ID + end enum + +!-------------------------------------------------------------------------------------------------- +! variables controlling debugging + logical, private :: & + debugGeneral, & !< general debugging of FEM solver + debugRotation, & !< also printing out results in lab frame + debugPETSc !< use some in debug defined options for more verbose PETSc solution + +!-------------------------------------------------------------------------------------------------- +! derived types + type, public :: tSolutionState !< return type of solution from FEM solver variants + logical :: converged = .true. + logical :: stagConverged = .true. + logical :: regrid = .false. + integer(pInt) :: iterationsNeeded = 0_pInt + end type tSolutionState + + type, public :: tComponentBC + integer(kind(COMPONENT_UNDEFINED_ID)) :: ID + real(pReal), allocatable :: Value(:) + logical, allocatable :: Mask(:) + end type tComponentBC + + type, public :: tFieldBC + integer(kind(FIELD_UNDEFINED_ID)) :: ID + integer(pInt) :: nComponents = 0_pInt + type(tComponentBC), allocatable :: componentBC(:) + end type tFieldBC + + type, public :: tLoadCase + real(pReal) :: time = 0.0_pReal !< length of increment + integer(pInt) :: incs = 0_pInt, & !< number of increments + outputfrequency = 1_pInt, & !< frequency of result writes + restartfrequency = 0_pInt, & !< frequency of restart writes + logscale = 0_pInt !< linear/logarithmic time inc flag + logical :: followFormerTrajectory = .true. !< follow trajectory of former loadcase + integer(pInt), allocatable :: faceID(:) + type(tFieldBC), allocatable :: fieldBC(:) + end type tLoadCase + + type, public :: tFEMInterpolation + integer(pInt) :: n + real(pReal), dimension(:,:) , allocatable :: shapeFunc, shapeDerivReal, geomShapeDerivIso + real(pReal), dimension(:,:,:), allocatable :: shapeDerivIso + end type tFEMInterpolation + + type, public :: tQuadrature + integer(pInt) :: n + real(pReal), dimension(:) , allocatable :: Weights + real(pReal), dimension(:,:), allocatable :: Points + end type tQuadrature + + public :: & + utilities_init, & + utilities_constitutiveResponse, & + utilities_indexBoundaryDofs, & + utilities_projectBCValues, & + utilities_indexActiveSet, & + utilities_destroy, & + FIELD_MECH_ID, & + FIELD_THERMAL_ID, & + FIELD_DAMAGE_ID, & + FIELD_SOLUTE_ID, & + FIELD_MGTWIN_ID, & + COMPONENT_MECH_X_ID, & + COMPONENT_MECH_Y_ID, & + COMPONENT_MECH_Z_ID, & + COMPONENT_THERMAL_T_ID, & + COMPONENT_DAMAGE_PHI_ID, & + COMPONENT_SOLUTE_CV_ID, & + COMPONENT_SOLUTE_CVPOT_ID, & + COMPONENT_SOLUTE_CH_ID, & + COMPONENT_SOLUTE_CHPOT_ID, & + COMPONENT_SOLUTE_CVaH_ID, & + COMPONENT_SOLUTE_CVaHPOT_ID, & + COMPONENT_MGTWIN_PHI_ID + + external :: & + MPI_abort, & + MPI_Allreduce, & + PetscOptionsClear, & + PetscOptionsInsertString, & + PetscObjectSetName, & + VecCreateMPI, & + VecSetFromOptions, & + VecGetSize, & + VecAssemblyBegin, & + VecAssemblyEnd, & + VecView, & + VecDestroy, & + ISCreateGeneral, & + ISDuplicate, & + ISDifference, & + ISGetSize, & + ISLocalToGlobalMappingApplyIS, & + ISDestroy, & + DMGetDimension, & + DMGetLocalToGlobalMapping, & + DMGetLabel, & + DMGetStratumSize, & + DMGetStratumIS, & + DMPlexGetHeightStratum, & + DMGetLabelIdIS, & + DMPlexGetChart, & + DMPlexLabelComplete, & + PetscSectionGetStorageSize, & + PetscSectionGetFieldDof, & + PetscSectionGetFieldOffset, & + PetscViewerHDF5Open, & + PetscViewerHDF5PushGroup, & + PetscViewerHDF5PopGroup, & + PetscViewerDestroy + +contains + +!-------------------------------------------------------------------------------------------------- +!> @brief allocates all neccessary fields, sets debug flags +!-------------------------------------------------------------------------------------------------- +subroutine utilities_init() + use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment) + use DAMASK_interface, only: & + getSolverJobName + use IO, only: & + IO_error, & + IO_warning, & + IO_timeStamp, & + IO_open_file + use numerics, only: & + integrationOrder, & + worldsize, & + worldrank, & + petsc_defaultOptions, & + petsc_options, & + structOrder, & + thermalOrder, & + damageOrder, & + soluteOrder, & + mgtwinOrder + use debug, only: & + debug_level, & + debug_SPECTRAL, & + debug_LEVELBASIC, & + debug_SPECTRALPETSC, & + debug_SPECTRALROTATION + use debug, only: & + PETSCDEBUG + use math ! must use the whole module for use of FFTW + use mesh, only: & + mesh_NcpElemsGlobal, & + mesh_maxNips, & + geomMesh, & + mesh_element + use homogenization, only: & + homogOutput, & + crystalliteOutput, & + phaseOutput + use material, only: & + material_Nhomogenization, & + material_Ncrystallite, & + material_Nphase, & + homogenization_Ngrains, & + homogenization_maxNgrains, & + material_homog, & + material_phase, & + microstructure_crystallite, & + homogenization_name, & + crystallite_name, & + phase_name + + implicit none + + character(len=1024) :: petsc_optionsPhysics, grainStr + integer(pInt) :: dimPlex + integer(pInt) :: headerID = 205_pInt + PetscInt, dimension(:), pointer :: points + PetscInt, allocatable :: nEntities(:), nOutputCells(:), nOutputNodes(:), mappingCells(:) + PetscInt :: cellStart, cellEnd, cell, ip, dim, ctr, qPt + PetscInt :: homog, cryst, grain, phase + PetscInt, allocatable :: connectivity(:,:) + Vec :: connectivityVec + PetscScalar, dimension(:), pointer :: results + PetscErrorCode :: ierr + + if (worldrank == 0) then + write(6,'(/,a)') ' <<<+- DAMASK_FEM_utilities init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() +#include "compilation_info.f90" + endif + +!-------------------------------------------------------------------------------------------------- +! set debugging parameters + debugGeneral = iand(debug_level(debug_SPECTRAL),debug_LEVELBASIC) /= 0 + debugRotation = iand(debug_level(debug_SPECTRAL),debug_SPECTRALROTATION) /= 0 + debugPETSc = iand(debug_level(debug_SPECTRAL),debug_SPECTRALPETSC) /= 0 + if(debugPETSc) write(6,'(3(/,a),/)') & + ' Initializing PETSc with debug options: ', & + trim(PETScDebug), & + ' add more using the PETSc_Options keyword in numerics.config ' + flush(6) + call PetscOptionsClear(PETSC_NULL_OBJECT,ierr) + CHKERRQ(ierr) + if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(PETSCDEBUG),ierr) + CHKERRQ(ierr) + call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_defaultOptions),ierr) + call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_options),ierr) + CHKERRQ(ierr) + write(petsc_optionsPhysics,'(a,i0)') '-mechFE_petscspace_order ' , structOrder + call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) + CHKERRQ(ierr) + write(petsc_optionsPhysics,'(a,i0)') '-thermalFE_petscspace_order ', thermalOrder + call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) + CHKERRQ(ierr) + write(petsc_optionsPhysics,'(a,i0)') '-damageFE_petscspace_order ' , damageOrder + call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) + CHKERRQ(ierr) + write(petsc_optionsPhysics,'(a,i0)') '-soluteFE_petscspace_order ', soluteOrder + call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) + CHKERRQ(ierr) + write(petsc_optionsPhysics,'(a,i0)') '-mgtwinFE_petscspace_order ', mgtwinOrder + call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) + CHKERRQ(ierr) + + wgt = 1.0/real(mesh_maxNips*mesh_NcpElemsGlobal,pReal) + + call PetscViewerHDF5Open(PETSC_COMM_WORLD, trim(getSolverJobName())//'.h5', & + FILE_MODE_WRITE, resUnit, ierr); CHKERRQ(ierr) + call PetscViewerHDF5PushGroup(resUnit, '/', ierr); CHKERRQ(ierr) + call DMGetDimension(geomMesh,dimPlex,ierr); CHKERRQ(ierr) + allocate(nEntities(dimPlex+1), source=0) + allocate(nOutputNodes(worldsize), source = 0) + allocate(nOutputCells(worldsize), source = 0) + do dim = 0, dimPlex + call DMGetStratumSize(geomMesh,'depth',dim,nEntities(dim+1),ierr) + CHKERRQ(ierr) + enddo + select case (integrationOrder) + case(1_pInt) + nOutputNodes(worldrank+1) = nEntities(1) + case(2_pInt) + nOutputNodes(worldrank+1) = sum(nEntities) + case default + nOutputNodes(worldrank+1) = mesh_maxNips*nEntities(dimPlex+1) + end select + nOutputCells(worldrank+1) = count(material_homog > 0_pInt) + call MPI_Allreduce(MPI_IN_PLACE,nOutputNodes,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) + call MPI_Allreduce(MPI_IN_PLACE,nOutputCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) + if (worldrank == 0_pInt) then + open(unit=headerID, file=trim(getSolverJobName())//'.header', & + form='FORMATTED', status='REPLACE') + write(headerID, '(a,i0)') 'dimension : ', dimPlex + write(headerID, '(a,i0)') 'number of nodes : ', sum(nOutputNodes) + write(headerID, '(a,i0)') 'number of cells : ', sum(nOutputCells) + endif + + allocate(connectivity(2**dimPlex,nOutputCells(worldrank+1))) + call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr) + CHKERRQ(ierr) + ctr = 0 + select case (integrationOrder) + case(1_pInt) + do cell = cellStart, cellEnd-1 !< loop over all elements + call DMPlexGetTransitiveClosure(geomMesh,cell,PETSC_TRUE,points,ierr) + CHKERRQ(ierr) + if (dimPlex == 2) then + connectivity(:,ctr+1) = [points( 9), points(11), points(13), points(13)] - nEntities(dimPlex+1) + ctr = ctr + 1 + else + connectivity(:,ctr+1) = [points(23), points(25), points(27), points(27), & + points(29), points(29), points(29), points(29)] - nEntities(dimPlex+1) + ctr = ctr + 1 + endif + enddo + + case(2_pInt) + do cell = cellStart, cellEnd-1 !< loop over all elements + call DMPlexGetTransitiveClosure(geomMesh,cell,PETSC_TRUE,points,ierr) + CHKERRQ(ierr) + if (dimPlex == 2) then + connectivity(:,ctr+1) = [points(9 ), points(3), points(1), points(7)] + connectivity(:,ctr+2) = [points(11), points(5), points(1), points(3)] + connectivity(:,ctr+3) = [points(13), points(7), points(1), points(5)] + ctr = ctr + 3 + else + connectivity(:,ctr+1) = [points(23), points(11), points(3), points(15), points(17), points(5), points(1), points(7)] + connectivity(:,ctr+2) = [points(25), points(13), points(3), points(11), points(19), points(9), points(1), points(5)] + connectivity(:,ctr+3) = [points(27), points(15), points(3), points(13), points(21), points(7), points(1), points(9)] + connectivity(:,ctr+4) = [points(29), points(17), points(7), points(21), points(19), points(5), points(1), points(9)] + ctr = ctr + 4_pInt + endif + enddo + + case default + do cell = cellStart, cellEnd-1; do ip = 0, mesh_maxNips-1 + connectivity(:,ctr+1) = cell*mesh_maxNips + ip + ctr = ctr + 1 + enddo; enddo + + end select + connectivity = connectivity + sum(nOutputNodes(1:worldrank)) + + call VecCreateMPI(PETSC_COMM_WORLD,dimPlex*nOutputNodes(worldrank+1),dimPlex*sum(nOutputNodes), & + coordinatesVec,ierr);CHKERRQ(ierr) + call PetscObjectSetName(coordinatesVec, 'NodalCoordinates',ierr) + call VecSetFromOptions(coordinatesVec, ierr); CHKERRQ(ierr) + + allocate(mappingCells(worldsize), source = 0) + allocate(homogenizationResultsVec(material_Nhomogenization )) + allocate(crystalliteResultsVec (material_Ncrystallite, homogenization_maxNgrains)) + allocate(phaseResultsVec (material_Nphase, homogenization_maxNgrains)) + do homog = 1, material_Nhomogenization + mappingCells = 0_pInt; mappingCells(worldrank+1) = homogOutput(homog)%sizeIpCells + call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) + call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), & + homogenizationResultsVec(homog),ierr);CHKERRQ(ierr) + if (sum(mappingCells) > 0) then + call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, & + connectivityVec,ierr);CHKERRQ(ierr) + call PetscObjectSetName(connectivityVec,'mapping_'//trim(homogenization_name(homog)),ierr) + CHKERRQ(ierr) + call VecGetArrayF90(connectivityVec,results,ierr); CHKERRQ(ierr) + results = 0.0_pReal; ctr = 1_pInt + do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips + if (material_homog(qPt,cell+1) == homog) then + results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), & + shape=[2**dimPlex])) + ctr = ctr + 2**dimPlex + endif + enddo; enddo + call VecRestoreArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) + call VecAssemblyBegin(connectivityVec, ierr); CHKERRQ(ierr) + call VecAssemblyEnd (connectivityVec, ierr); CHKERRQ(ierr) + call VecView(connectivityVec, resUnit, ierr); CHKERRQ(ierr) + call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr) + endif + enddo + do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains + mappingCells = 0_pInt + mappingCells(worldrank+1) = crystalliteOutput(cryst,grain)%sizeIpCells + call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) + call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), & + crystalliteResultsVec(cryst,grain),ierr);CHKERRQ(ierr) + if (sum(mappingCells) > 0) then + call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, & + connectivityVec,ierr);CHKERRQ(ierr) + write(grainStr,'(a,i0)') 'Grain',grain + call PetscObjectSetName(connectivityVec,'mapping_'// & + trim(crystallite_name(cryst))//'_'// & + trim(grainStr),ierr) + CHKERRQ(ierr) + call VecGetArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) + results = 0.0_pReal; ctr = 1_pInt + do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips + if (homogenization_Ngrains (mesh_element(3,cell+1)) >= grain .and. & + microstructure_crystallite(mesh_element(4,cell+1)) == cryst) then + results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), & + shape=[2**dimPlex])) + ctr = ctr + 2**dimPlex + endif + enddo; enddo + call VecRestoreArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) + call VecAssemblyBegin(connectivityVec, ierr); CHKERRQ(ierr) + call VecAssemblyEnd (connectivityVec, ierr); CHKERRQ(ierr) + call VecView(connectivityVec, resUnit, ierr); CHKERRQ(ierr) + call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr) + endif + enddo; enddo + do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains + mappingCells = 0_pInt + mappingCells(worldrank+1) = phaseOutput(phase,grain)%sizeIpCells + call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) + call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), & + phaseResultsVec(phase,grain),ierr);CHKERRQ(ierr) + if (sum(mappingCells) > 0) then + call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, & + connectivityVec,ierr);CHKERRQ(ierr) + write(grainStr,'(a,i0)') 'Grain',grain + call PetscObjectSetName(connectivityVec,& + 'mapping_'//trim(phase_name(phase))//'_'// & + trim(grainStr),ierr) + CHKERRQ(ierr) + call VecGetArrayF90(connectivityVec, results, ierr) + CHKERRQ(ierr) + results = 0.0_pReal; ctr = 1_pInt + do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips + if (material_phase(grain,qPt,cell+1) == phase) then + results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), & + shape=[2**dimPlex])) + ctr = ctr + 2**dimPlex + endif + enddo; enddo + call VecRestoreArrayF90(connectivityVec, results, ierr) + CHKERRQ(ierr) + call VecAssemblyBegin(connectivityVec, ierr);CHKERRQ(ierr) + call VecAssemblyEnd (connectivityVec, ierr);CHKERRQ(ierr) + call VecView(connectivityVec, resUnit, ierr);CHKERRQ(ierr) + call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr) + endif + enddo; enddo + if (worldrank == 0_pInt) then + do homog = 1, material_Nhomogenization + call VecGetSize(homogenizationResultsVec(homog),mappingCells(1),ierr) + CHKERRQ(ierr) + if (mappingCells(1) > 0) & + write(headerID, '(a,i0)') 'number of homog_'// & + trim(homogenization_name(homog))//'_'// & + 'cells : ', mappingCells(1) + enddo + do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains + call VecGetSize(crystalliteResultsVec(cryst,grain),mappingCells(1),ierr) + CHKERRQ(ierr) + write(grainStr,'(a,i0)') 'Grain',grain + if (mappingCells(1) > 0) & + write(headerID, '(a,i0)') 'number of cryst_'// & + trim(crystallite_name(cryst))//'_'// & + trim(grainStr)//'_'// & + 'cells : ', mappingCells(1) + enddo; enddo + do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains + call VecGetSize(phaseResultsVec(phase,grain),mappingCells(1),ierr) + CHKERRQ(ierr) + write(grainStr,'(a,i0)') 'Grain',grain + if (mappingCells(1) > 0) & + write(headerID, '(a,i0)') 'number of phase_'// & + trim(phase_name(phase))//'_'//trim(grainStr)//'_'// & + 'cells : ', mappingCells(1) + enddo; enddo + close(headerID) + endif + +end subroutine utilities_init + +!-------------------------------------------------------------------------------------------------- +!> @brief calculates constitutive response +!-------------------------------------------------------------------------------------------------- +subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData) + use debug, only: & + debug_reset, & + debug_info + use numerics, only: & + worldrank + use math, only: & + math_transpose33, & + math_rotate_forward33, & + math_det33 + use FEsolving, only: & + restartWrite + use CPFEM2, only: & + CPFEM_general + use homogenization, only: & + materialpoint_F0, & + materialpoint_F, & + materialpoint_P, & + materialpoint_dPdF + use mesh, only: & + mesh_NcpElems + + implicit none + real(pReal), intent(in) :: timeinc !< loading time + logical, intent(in) :: forwardData !< age results + + real(pReal),intent(out), dimension(3,3) :: P_av !< average PK stress + + logical :: & + age + + integer(pInt) :: & + j + real(pReal) :: defgradDetMin, defgradDetMax, defgradDet + PetscErrorCode :: ierr + + if (worldrank == 0) & + write(6,'(/,a)') ' ... evaluating constitutive response ......................................' + + age = .False. + if (forwardData) then ! aging results + age = .True. + endif + if (cutBack) then ! restore saved variables + age = .False. + endif + call debug_reset() + +!-------------------------------------------------------------------------------------------------- +! calculate bounds of det(F) and report + if(debugGeneral) then + defgradDetMax = -huge(1.0_pReal) + defgradDetMin = +huge(1.0_pReal) + do j = 1_pInt, mesh_NcpElems + defgradDet = math_det33(materialpoint_F(1:3,1:3,1,j)) + defgradDetMax = max(defgradDetMax,defgradDet) + defgradDetMin = min(defgradDetMin,defgradDet) + end do + write(6,'(a,1x,es11.4)') ' max determinant of deformation =', defgradDetMax + write(6,'(a,1x,es11.4)') ' min determinant of deformation =', defgradDetMin + flush(6) + endif + + call CPFEM_general(age,timeinc) + + call debug_info() + + restartWrite = .false. ! reset restartWrite status + cutBack = .false. ! reset cutBack status + + P_av = sum(sum(materialpoint_P,dim=4),dim=3) * wgt ! average of P + C_volAvg = sum(sum(materialpoint_dPdF,dim=6),dim=5) * wgt + call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr) + call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD, ierr) + +end subroutine utilities_constitutiveResponse + +!-------------------------------------------------------------------------------------------------- +!> @brief Create index sets of boundary dofs (in local and global numbering) +!-------------------------------------------------------------------------------------------------- +subroutine utilities_indexBoundaryDofs(dm_local,nFaceSets,numFields,local2global,section,localIS,globalIS) + + implicit none + + DM :: dm_local + ISLocalToGlobalMapping :: local2global + PetscSection :: section + PetscInt :: nFaceSets, numFields, nDof + IS, dimension(nFaceSets,numFields) :: localIS, globalIS + PetscInt :: field, faceSet, point, dof, offset + PetscInt :: localSize, storageSize, ISSize + PetscInt, dimension(:) , allocatable :: localIndices + IS :: faceSetIS, BC_IS, dummyIS + PetscInt, dimension(:) , pointer :: pFaceSets, pBCvertex, pBCvertexlc + DMLabel :: BCLabel + PetscErrorCode :: ierr + + call DMGetLabel(dm_local,'Face Sets',BCLabel,ierr); CHKERRQ(ierr) + call DMPlexLabelComplete(dm_local,BCLabel,ierr); CHKERRQ(ierr) + call PetscSectionGetStorageSize(section,storageSize,ierr); CHKERRQ(ierr) + call DMGetLabelIdIS(dm_local,'Face Sets',faceSetIS,ierr); CHKERRQ(ierr) + call ISGetIndicesF90(faceSetIS,pFaceSets,ierr); CHKERRQ(ierr) + allocate(localIndices (storageSize)) + do faceSet = 1, nFaceSets + call DMGetStratumSize(dm_local,'Face Sets',pFaceSets(faceSet),ISSize,ierr) + CHKERRQ(ierr) + call DMGetStratumIS(dm_local,'Face Sets',pFaceSets(faceSet),BC_IS,ierr) + CHKERRQ(ierr) + if (ISSize > 0) call ISGetIndicesF90(BC_IS,pBCvertex,ierr) + do field = 1, numFields + localSize = 0 + do point = 1, ISSize + call PetscSectionGetFieldDof(section,pBCvertex(point),field-1,nDof,ierr) + CHKERRQ(ierr) + call PetscSectionGetFieldOffset(section,pBCvertex(point),field-1,offset,ierr) + CHKERRQ(ierr) + do dof = 1, nDof + localSize = localSize + 1 + localIndices(localSize) = offset + dof - 1 + enddo + enddo + call ISCreateGeneral(PETSC_COMM_SELF,localSize,localIndices,PETSC_COPY_VALUES, & + localIS(faceSet,field),ierr) + CHKERRQ(ierr) + call ISLocalToGlobalMappingApplyIS(local2global,localIS(faceSet,field), & + globalIS(faceSet,field),ierr) + CHKERRQ(ierr) + enddo + if (ISSize > 0) call ISRestoreIndicesF90(BC_IS,pBCvertex,ierr) + call ISDestroy(BC_IS,ierr); CHKERRQ(ierr) + enddo + call ISRestoreIndicesF90(faceSetIS,pFaceSets,ierr); CHKERRQ(ierr) + call ISDestroy(faceSetIS,ierr); CHKERRQ(ierr) + + do faceSet = 1, nFaceSets; do field = 1, numFields + call ISGetSize(globalIS(faceSet,field),ISSize,ierr); CHKERRQ(ierr) + if (ISSize > 0) then + call ISGetIndicesF90(localIS(faceSet,field),pBCvertexlc,ierr); CHKERRQ(ierr) + call ISGetIndicesF90(globalIS(faceSet,field),pBCvertex,ierr); CHKERRQ(ierr) + endif + localSize = 0 + do point = 1, ISSize + if (pBCvertex(point) >= 0) then + localSize = localSize + 1 + localIndices(localSize) = pBCvertexlc(point) + endif + enddo + if (ISSize > 0) then + call ISRestoreIndicesF90(localIS(faceSet,field),pBCvertexlc,ierr); CHKERRQ(ierr) + call ISRestoreIndicesF90(globalIS(faceSet,field),pBCvertex,ierr); CHKERRQ(ierr) + endif + call ISDestroy(globalIS(faceSet,field),ierr); CHKERRQ(ierr) + call ISCreateGeneral(PETSC_COMM_SELF,localSize,localIndices,PETSC_COPY_VALUES, & + globalIS(faceSet,field),ierr) + CHKERRQ(ierr) + if (ISSize > 0) then + call ISDuplicate(localIS(faceSet,field),dummyIS,ierr); CHKERRQ(ierr) + call ISDestroy(localIS(faceSet,field),ierr); CHKERRQ(ierr) + call ISDifference(dummyIS,globalIS(faceSet,field),localIS(faceSet,field),ierr) + CHKERRQ(ierr) + call ISDestroy(dummyIS,ierr); CHKERRQ(ierr) + endif + enddo; enddo + deallocate(localIndices) + +end subroutine utilities_indexBoundaryDofs + +!-------------------------------------------------------------------------------------------------- +!> @brief Project BC values to local vector +!-------------------------------------------------------------------------------------------------- +subroutine utilities_projectBCValues(localVec,section,field,comp,bcPointsIS,BCValue,BCDotValue,timeinc) + + implicit none + + Vec :: localVec + PetscInt :: field, comp, nBcPoints, point, dof, numDof, numComp, offset + PetscSection :: section + IS :: bcPointsIS + PetscInt, pointer :: bcPoints(:) + PetscScalar, pointer :: localArray(:) + PetscScalar :: BCValue,BCDotValue,timeinc + PetscErrorCode :: ierr + + call PetscSectionGetFieldComponents(section,field,numComp,ierr); CHKERRQ(ierr) + call ISGetSize(bcPointsIS,nBcPoints,ierr); CHKERRQ(ierr) + if (nBcPoints > 0) call ISGetIndicesF90(bcPointsIS,bcPoints,ierr) + call VecGetArrayF90(localVec,localArray,ierr); CHKERRQ(ierr) + do point = 1, nBcPoints + call PetscSectionGetFieldDof(section,bcPoints(point),field,numDof,ierr) + CHKERRQ(ierr) + call PetscSectionGetFieldOffset(section,bcPoints(point),field,offset,ierr) + CHKERRQ(ierr) + do dof = offset+comp+1, offset+numDof, numComp + localArray(dof) = localArray(dof) + BCValue + BCDotValue*timeinc + enddo + enddo + call VecRestoreArrayF90(localVec,localArray,ierr); CHKERRQ(ierr) + call VecAssemblyBegin(localVec, ierr); CHKERRQ(ierr) + call VecAssemblyEnd (localVec, ierr); CHKERRQ(ierr) + if (nBcPoints > 0) call ISRestoreIndicesF90(bcPointsIS,bcPoints,ierr) + +end subroutine utilities_projectBCValues + +!-------------------------------------------------------------------------------------------------- +!> @brief Create index sets of boundary dofs (in local and global numbering) +!-------------------------------------------------------------------------------------------------- +subroutine utilities_indexActiveSet(field,section,x_local,f_local,localIS,globalIS) + use mesh, only: & + geomMesh + + implicit none + + ISLocalToGlobalMapping :: local2global + PetscSection :: section + Vec :: x_local, f_local + PetscInt :: field + IS :: localIS, globalIS, dummyIS + PetscScalar, dimension(:) , pointer :: x_scal, f_scal + PetscInt :: ISSize + PetscInt :: chart, chartStart, chartEnd, nDof, dof, offset + PetscInt :: localSize + PetscInt, dimension(:) , allocatable :: localIndices + PetscInt, dimension(:) , pointer :: pBCvertex, pBCvertexlc + PetscErrorCode :: ierr + + call DMGetLocalToGlobalMapping(geomMesh,local2global,ierr) + CHKERRQ(ierr) + call DMPlexGetChart(geomMesh,chartStart,chartEnd,ierr) + CHKERRQ(ierr) + call VecGetArrayF90(x_local,x_scal,ierr); CHKERRQ(ierr) + call VecGetArrayF90(f_local,f_scal,ierr); CHKERRQ(ierr) + localSize = 0 + do chart = chartStart, chartEnd-1 + call PetscSectionGetFieldDof(section,chart,field-1,nDof,ierr); CHKERRQ(ierr) + call PetscSectionGetFieldOffset(section,chart,field-1,offset,ierr); CHKERRQ(ierr) + do dof = offset+1, offset+nDof + if (((x_scal(dof) < 1.0e-8) .and. (f_scal(dof) > 0.0)) .or. & + ((x_scal(dof) > 1.0 - 1.0e-8) .and. (f_scal(dof) < 0.0))) localSize = localSize + 1 + enddo + enddo + allocate(localIndices(localSize)) + localSize = 0 + do chart = chartStart, chartEnd-1 + call PetscSectionGetFieldDof(section,chart,field-1,nDof,ierr); CHKERRQ(ierr) + call PetscSectionGetFieldOffset(section,chart,field-1,offset,ierr); CHKERRQ(ierr) + do dof = offset+1, offset+nDof + if (((x_scal(dof) < 1.0e-8) .and. (f_scal(dof) > 0.0)) .or. & + ((x_scal(dof) > 1.0 - 1.0e-8) .and. (f_scal(dof) < 0.0))) then + localSize = localSize + 1 + localIndices(localSize) = dof-1 + endif + enddo + enddo + call VecRestoreArrayF90(x_local,x_scal,ierr); CHKERRQ(ierr) + call VecRestoreArrayF90(f_local,f_scal,ierr); CHKERRQ(ierr) + call ISCreateGeneral(PETSC_COMM_SELF,localSize,localIndices,PETSC_COPY_VALUES,localIS,ierr) + CHKERRQ(ierr) + call ISLocalToGlobalMappingApplyIS(local2global,localIS,globalIS,ierr) + CHKERRQ(ierr) + call ISGetSize(globalIS,ISSize,ierr); CHKERRQ(ierr) + if (ISSize > 0) then + call ISGetIndicesF90(localIS,pBCvertexlc,ierr); CHKERRQ(ierr) + call ISGetIndicesF90(globalIS,pBCvertex,ierr); CHKERRQ(ierr) + endif + localSize = 0 + do chart = 1, ISSize + if (pBCvertex(chart) >= 0) then + localSize = localSize + 1 + localIndices(localSize) = pBCvertexlc(chart) + endif + enddo + if (ISSize > 0) then + call ISRestoreIndicesF90(localIS,pBCvertexlc,ierr); CHKERRQ(ierr) + call ISRestoreIndicesF90(globalIS,pBCvertex,ierr); CHKERRQ(ierr) + endif + call ISDestroy(globalIS,ierr); CHKERRQ(ierr) + call ISCreateGeneral(PETSC_COMM_SELF,localSize,localIndices,PETSC_COPY_VALUES,globalIS,ierr) + CHKERRQ(ierr) + if (ISSize > 0) then + call ISDuplicate(localIS,dummyIS,ierr); CHKERRQ(ierr) + call ISDestroy(localIS,ierr); CHKERRQ(ierr) + call ISDifference(dummyIS,globalIS,localIS,ierr) + CHKERRQ(ierr) + call ISDestroy(dummyIS,ierr); CHKERRQ(ierr) + endif + deallocate(localIndices) + +end subroutine utilities_indexActiveSet + +!-------------------------------------------------------------------------------------------------- +!> @brief cleans up +!-------------------------------------------------------------------------------------------------- +subroutine utilities_destroy() + use material, only: & + material_Nhomogenization, & + material_Ncrystallite, & + material_Nphase, & + homogenization_Ngrains + + implicit none + PetscInt :: homog, cryst, grain, phase + PetscErrorCode :: ierr + + call PetscViewerHDF5PopGroup(resUnit, ierr); CHKERRQ(ierr) + call VecDestroy(coordinatesVec,ierr); CHKERRQ(ierr) + do homog = 1, material_Nhomogenization + call VecDestroy(homogenizationResultsVec(homog),ierr);CHKERRQ(ierr) + do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_Ngrains(homog) + call VecDestroy(crystalliteResultsVec(cryst,grain),ierr);CHKERRQ(ierr) + enddo; enddo + do phase = 1, material_Nphase; do grain = 1, homogenization_Ngrains(homog) + call VecDestroy(phaseResultsVec(phase,grain),ierr);CHKERRQ(ierr) + enddo; enddo + enddo + call PetscViewerDestroy(resUnit, ierr); CHKERRQ(ierr) + +end subroutine utilities_destroy + + +end module FEM_utilities diff --git a/src/FEM_zoo.f90 b/src/FEM_zoo.f90 new file mode 100644 index 000000000..2c4250098 --- /dev/null +++ b/src/FEM_zoo.f90 @@ -0,0 +1,356 @@ +!-------------------------------------------------------------------------------------------------- +!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH +!> @brief Interpolation data used by the FEM solver +!-------------------------------------------------------------------------------------------------- +module FEM_Zoo + use prec, only: pReal, pInt, p_vec + + implicit none +#include + private + integer(pInt), parameter, public:: & + maxOrder = 5 !< current max interpolation set at cubic (intended to be arbitrary) + real(pReal), dimension(2,3), private, protected :: & + triangle = reshape([-1.0_pReal, -1.0_pReal, & + 1.0_pReal, -1.0_pReal, & + -1.0_pReal, 1.0_pReal], shape=[2,3]) + real(pReal), dimension(3,4), private, protected :: & + tetrahedron = reshape([-1.0_pReal, -1.0_pReal, -1.0_pReal, & + 1.0_pReal, -1.0_pReal, -1.0_pReal, & + -1.0_pReal, 1.0_pReal, -1.0_pReal, & + -1.0_pReal, -1.0_pReal, 1.0_pReal], shape=[3,4]) + integer(pInt), dimension(3,maxOrder), public, protected :: & + FEM_Zoo_nQuadrature !< number of quadrature points for a given spatial dimension(1-3) and interpolation order(1-maxOrder) + type(p_vec), dimension(3,maxOrder), public, protected :: & + FEM_Zoo_QuadratureWeights, & !< quadrature weights for each quadrature rule + FEM_Zoo_QuadraturePoints !< quadrature point coordinates (in simplical system) for each quadrature rule + + public :: & + FEM_Zoo_init + +contains + + +!-------------------------------------------------------------------------------------------------- +!> @brief initializes FEM interpolation data +!-------------------------------------------------------------------------------------------------- +subroutine FEM_Zoo_init + use, intrinsic :: iso_fortran_env + use IO, only: & + IO_timeStamp + use math, only: & + math_binomial + + implicit none + PetscInt :: worldrank + PetscErrorCode :: ierr + external :: & + MPI_Comm_rank, & + MPI_abort + + call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr) + if (worldrank == 0) then + write(6,'(/,a)') ' <<<+- FEM_Zoo init -+>>>' + write(6,'(a)') ' $Id: FEM_Zoo.f90 4354 2015-08-04 15:04:53Z MPIE\p.shanthraj $' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() +#include "compilation_info.f90" + endif +!-------------------------------------------------------------------------------------------------- +! 2D linear + FEM_Zoo_nQuadrature(2,1) = 1 + allocate(FEM_Zoo_QuadratureWeights(2,1)%p(1)) + allocate(FEM_Zoo_QuadraturePoints (2,1)%p(2)) + FEM_Zoo_QuadratureWeights(2,1)%p(1) = 1.0_pReal + call FEM_Zoo_permutationStar3([1.0_pReal/3.0_pReal], & + FEM_Zoo_QuadraturePoints(2,1)%p(1:2)) + +!-------------------------------------------------------------------------------------------------- +! 2D quadratic + FEM_Zoo_nQuadrature(2,2) = 3 + allocate(FEM_Zoo_QuadratureWeights(2,2)%p(3)) + allocate(FEM_Zoo_QuadraturePoints (2,2)%p(6)) + FEM_Zoo_QuadratureWeights(2,2)%p(1:3) = 1.0_pReal/3.0_pReal + call FEM_Zoo_permutationStar21([1.0_pReal/6.0_pReal], & + FEM_Zoo_QuadraturePoints(2,2)%p(1:6)) + +!-------------------------------------------------------------------------------------------------- +! 2D cubic + FEM_Zoo_nQuadrature(2,3) = 6 + allocate(FEM_Zoo_QuadratureWeights(2,3)%p(6 )) + allocate(FEM_Zoo_QuadraturePoints (2,3)%p(12)) + FEM_Zoo_QuadratureWeights(2,3)%p(1:3) = 0.22338158967801146570_pReal + call FEM_Zoo_permutationStar21([0.44594849091596488632_pReal], & + FEM_Zoo_QuadraturePoints(2,3)%p(1:6)) + FEM_Zoo_QuadratureWeights(2,3)%p(4:6) = 0.10995174365532186764_pReal + call FEM_Zoo_permutationStar21([0.091576213509770743460_pReal], & + FEM_Zoo_QuadraturePoints(2,3)%p(7:12)) + +!-------------------------------------------------------------------------------------------------- +! 2D quartic + FEM_Zoo_nQuadrature(2,4) = 12 + allocate(FEM_Zoo_QuadratureWeights(2,4)%p(12)) + allocate(FEM_Zoo_QuadraturePoints (2,4)%p(24)) + FEM_Zoo_QuadratureWeights(2,4)%p(1:3) = 0.11678627572638_pReal + call FEM_Zoo_permutationStar21([0.24928674517091_pReal], & + FEM_Zoo_QuadraturePoints(2,4)%p(1:6)) + FEM_Zoo_QuadratureWeights(2,4)%p(4:6) = 0.05084490637021_pReal + call FEM_Zoo_permutationStar21([0.06308901449150_pReal], & + FEM_Zoo_QuadraturePoints(2,4)%p(7:12)) + FEM_Zoo_QuadratureWeights(2,4)%p(7:12) = 0.08285107561837_pReal + call FEM_Zoo_permutationStar111([0.31035245103378_pReal, 0.63650249912140_pReal], & + FEM_Zoo_QuadraturePoints(2,4)%p(13:24)) + +!-------------------------------------------------------------------------------------------------- +! 2D order 5 + FEM_Zoo_nQuadrature(2,5) = 16 + allocate(FEM_Zoo_QuadratureWeights(2,5)%p(16)) + allocate(FEM_Zoo_QuadraturePoints (2,5)%p(32)) + FEM_Zoo_QuadratureWeights(2,5)%p(1 ) = 0.14431560767779_pReal + call FEM_Zoo_permutationStar3([0.33333333333333_pReal], & + FEM_Zoo_QuadraturePoints(2,5)%p(1:2)) + FEM_Zoo_QuadratureWeights(2,5)%p(2:4) = 0.09509163426728_pReal + call FEM_Zoo_permutationStar21([0.45929258829272_pReal], & + FEM_Zoo_QuadraturePoints(2,5)%p(3:8)) + FEM_Zoo_QuadratureWeights(2,5)%p(5:7) = 0.10321737053472_pReal + call FEM_Zoo_permutationStar21([0.17056930775176_pReal], & + FEM_Zoo_QuadraturePoints(2,5)%p(9:14)) + FEM_Zoo_QuadratureWeights(2,5)%p(8:10) = 0.03245849762320_pReal + call FEM_Zoo_permutationStar21([0.05054722831703_pReal], & + FEM_Zoo_QuadraturePoints(2,5)%p(15:20)) + FEM_Zoo_QuadratureWeights(2,5)%p(11:16) = 0.02723031417443_pReal + call FEM_Zoo_permutationStar111([0.26311282963464_pReal, 0.72849239295540_pReal], & + FEM_Zoo_QuadraturePoints(2,5)%p(21:32)) + +!-------------------------------------------------------------------------------------------------- +! 3D linear + FEM_Zoo_nQuadrature(3,1) = 1 + allocate(FEM_Zoo_QuadratureWeights(3,1)%p(1)) + allocate(FEM_Zoo_QuadraturePoints (3,1)%p(3)) + FEM_Zoo_QuadratureWeights(3,1)%p(1) = 1.0_pReal + call FEM_Zoo_permutationStar4([0.25_pReal], & + FEM_Zoo_QuadraturePoints(3,1)%p(1:3)) + +!-------------------------------------------------------------------------------------------------- +! 3D quadratic + FEM_Zoo_nQuadrature(3,2) = 4 + allocate(FEM_Zoo_QuadratureWeights(3,2)%p(4 )) + allocate(FEM_Zoo_QuadraturePoints (3,2)%p(12)) + FEM_Zoo_QuadratureWeights(3,2)%p(1:4) = 0.25_pReal + call FEM_Zoo_permutationStar31([0.13819660112501051518_pReal], & + FEM_Zoo_QuadraturePoints(3,2)%p(1:12)) + +!-------------------------------------------------------------------------------------------------- +! 3D cubic + FEM_Zoo_nQuadrature(3,3) = 14 + allocate(FEM_Zoo_QuadratureWeights(3,3)%p(14)) + allocate(FEM_Zoo_QuadraturePoints (3,3)%p(42)) + FEM_Zoo_QuadratureWeights(3,3)%p(1:4) = 0.073493043116361949544_pReal + call FEM_Zoo_permutationStar31([0.092735250310891226402_pReal], & + FEM_Zoo_QuadraturePoints(3,3)%p(1:12)) + FEM_Zoo_QuadratureWeights(3,3)%p(5:8) = 0.11268792571801585080_pReal + call FEM_Zoo_permutationStar31([0.31088591926330060980_pReal], & + FEM_Zoo_QuadraturePoints(3,3)%p(13:24)) + FEM_Zoo_QuadratureWeights(3,3)%p(9:14) = 0.042546020777081466438_pReal + call FEM_Zoo_permutationStar22([0.045503704125649649492_pReal], & + FEM_Zoo_QuadraturePoints(3,3)%p(25:42)) + +!-------------------------------------------------------------------------------------------------- +! 3D quartic + FEM_Zoo_nQuadrature(3,4) = 35 + allocate(FEM_Zoo_QuadratureWeights(3,4)%p(35)) + allocate(FEM_Zoo_QuadraturePoints (3,4)%p(105)) + FEM_Zoo_QuadratureWeights(3,4)%p(1:4) = 0.0021900463965388_pReal + call FEM_Zoo_permutationStar31([0.0267367755543735_pReal], & + FEM_Zoo_QuadraturePoints(3,4)%p(1:12)) + FEM_Zoo_QuadratureWeights(3,4)%p(5:16) = 0.0143395670177665_pReal + call FEM_Zoo_permutationStar211([0.0391022406356488_pReal, 0.7477598884818090_pReal], & + FEM_Zoo_QuadraturePoints(3,4)%p(13:48)) + FEM_Zoo_QuadratureWeights(3,4)%p(17:22) = 0.0250305395686746_pReal + call FEM_Zoo_permutationStar22([0.4547545999844830_pReal], & + FEM_Zoo_QuadraturePoints(3,4)%p(49:66)) + FEM_Zoo_QuadratureWeights(3,4)%p(23:34) = 0.0479839333057554_pReal + call FEM_Zoo_permutationStar211([0.2232010379623150_pReal, 0.0504792790607720_pReal], & + FEM_Zoo_QuadraturePoints(3,4)%p(67:102)) + FEM_Zoo_QuadratureWeights(3,4)%p(35) = 0.0931745731195340_pReal + call FEM_Zoo_permutationStar4([0.25_pReal], & + FEM_Zoo_QuadraturePoints(3,4)%p(103:105)) +!-------------------------------------------------------------------------------------------------- +! 3D quintic + FEM_Zoo_nQuadrature(3,5) = 56 + allocate(FEM_Zoo_QuadratureWeights(3,5)%p(56)) + allocate(FEM_Zoo_QuadraturePoints (3,5)%p(168)) + FEM_Zoo_QuadratureWeights(3,5)%p(1:4) = 0.0010373112336140_pReal + call FEM_Zoo_permutationStar31([0.0149520651530592_pReal], & + FEM_Zoo_QuadraturePoints(3,5)%p(1:12)) + FEM_Zoo_QuadratureWeights(3,5)%p(5:16) = 0.0096016645399480_pReal + call FEM_Zoo_permutationStar211([0.0340960211962615_pReal, 0.1518319491659370_pReal], & + FEM_Zoo_QuadraturePoints(3,5)%p(13:48)) + FEM_Zoo_QuadratureWeights(3,5)%p(17:28) = 0.0164493976798232_pReal + call FEM_Zoo_permutationStar211([0.0462051504150017_pReal, 0.3549340560639790_pReal], & + FEM_Zoo_QuadraturePoints(3,5)%p(49:84)) + FEM_Zoo_QuadratureWeights(3,5)%p(29:40) = 0.0153747766513310_pReal + call FEM_Zoo_permutationStar211([0.2281904610687610_pReal, 0.0055147549744775_pReal], & + FEM_Zoo_QuadraturePoints(3,5)%p(85:120)) + FEM_Zoo_QuadratureWeights(3,5)%p(41:52) = 0.0293520118375230_pReal + call FEM_Zoo_permutationStar211([0.3523052600879940_pReal, 0.0992057202494530_pReal], & + FEM_Zoo_QuadraturePoints(3,5)%p(121:156)) + FEM_Zoo_QuadratureWeights(3,5)%p(53:56) = 0.0366291366405108_pReal + call FEM_Zoo_permutationStar31([0.1344783347929940_pReal], & + FEM_Zoo_QuadraturePoints(3,5)%p(157:168)) + +end subroutine FEM_Zoo_init + +!-------------------------------------------------------------------------------------------------- +!> @brief star 3 permutation of input +!-------------------------------------------------------------------------------------------------- +subroutine FEM_Zoo_permutationStar3(point,qPt) + + implicit none + real(pReal) :: point(1), qPt(2,1), temp(3,1) + + temp(:,1) = [point(1), point(1), point(1)] + qPt = matmul(triangle, temp) + +end subroutine FEM_Zoo_permutationStar3 + +!-------------------------------------------------------------------------------------------------- +!> @brief star 21 permutation of input +!-------------------------------------------------------------------------------------------------- +subroutine FEM_Zoo_permutationStar21(point,qPt) + + implicit none + real(pReal) :: point(1), qPt(2,3), temp(3,3) + + temp(:,1) = [point(1), point(1), 1.0_pReal - 2.0_pReal*point(1)] + temp(:,2) = [point(1), 1.0_pReal - 2.0_pReal*point(1), point(1)] + temp(:,3) = [1.0_pReal - 2.0_pReal*point(1), point(1), point(1)] + qPt = matmul(triangle, temp) + +end subroutine FEM_Zoo_permutationStar21 + +!-------------------------------------------------------------------------------------------------- +!> @brief star 111 permutation of input +!-------------------------------------------------------------------------------------------------- +subroutine FEM_Zoo_permutationStar111(point,qPt) + + implicit none + real(pReal) :: point(2), qPt(2,6), temp(3,6) + + temp(:,1) = [point(1), point(2), 1.0_pReal - point(1) - point(2)] + temp(:,2) = [point(1), 1.0_pReal - point(1) - point(2), point(2)] + temp(:,4) = [point(2), 1.0_pReal - point(1) - point(2), point(1)] + temp(:,5) = [1.0_pReal - point(1) - point(2), point(2), point(1)] + temp(:,6) = [1.0_pReal - point(1) - point(2), point(1), point(2)] + qPt = matmul(triangle, temp) + +end subroutine FEM_Zoo_permutationStar111 + +!-------------------------------------------------------------------------------------------------- +!> @brief star 4 permutation of input +!-------------------------------------------------------------------------------------------------- +subroutine FEM_Zoo_permutationStar4(point,qPt) + + implicit none + real(pReal) :: point(1), qPt(3,1), temp(4,1) + + temp(:,1) = [point(1), point(1), point(1), point(1)] + qPt = matmul(tetrahedron, temp) + +end subroutine FEM_Zoo_permutationStar4 + +!-------------------------------------------------------------------------------------------------- +!> @brief star 31 permutation of input +!-------------------------------------------------------------------------------------------------- +subroutine FEM_Zoo_permutationStar31(point,qPt) + + implicit none + real(pReal) :: point(1), qPt(3,4), temp(4,4) + + temp(:,1) = [point(1), point(1), point(1), 1.0_pReal - 3.0_pReal*point(1)] + temp(:,2) = [point(1), point(1), 1.0_pReal - 3.0_pReal*point(1), point(1)] + temp(:,3) = [point(1), 1.0_pReal - 3.0_pReal*point(1), point(1), point(1)] + temp(:,4) = [1.0_pReal - 3.0_pReal*point(1), point(1), point(1), point(1)] + qPt = matmul(tetrahedron, temp) + +end subroutine FEM_Zoo_permutationStar31 + +!-------------------------------------------------------------------------------------------------- +!> @brief star 22 permutation of input +!-------------------------------------------------------------------------------------------------- +subroutine FEM_Zoo_permutationStar22(point,qPt) + + implicit none + real(pReal) :: point(1), qPt(3,6), temp(4,6) + + temp(:,1) = [point(1), point(1), 0.5_pReal - point(1), 0.5_pReal - point(1)] + temp(:,2) = [point(1), 0.5_pReal - point(1), point(1), 0.5_pReal - point(1)] + temp(:,3) = [0.5_pReal - point(1), point(1), point(1), 0.5_pReal - point(1)] + temp(:,4) = [0.5_pReal - point(1), point(1), 0.5_pReal - point(1), point(1)] + temp(:,5) = [0.5_pReal - point(1), 0.5_pReal - point(1), point(1), point(1)] + temp(:,6) = [point(1), 0.5_pReal - point(1), 0.5_pReal - point(1), point(1)] + qPt = matmul(tetrahedron, temp) + +end subroutine FEM_Zoo_permutationStar22 + +!-------------------------------------------------------------------------------------------------- +!> @brief star 211 permutation of input +!-------------------------------------------------------------------------------------------------- +subroutine FEM_Zoo_permutationStar211(point,qPt) + + implicit none + real(pReal) :: point(2), qPt(3,12), temp(4,12) + + temp(:,1 ) = [point(1), point(1), point(2), 1.0_pReal - 2.0_pReal*point(1) - point(2)] + temp(:,2 ) = [point(1), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(2)] + temp(:,3 ) = [point(1), point(2), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2)] + temp(:,4 ) = [point(1), point(2), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1)] + temp(:,5 ) = [point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(2)] + temp(:,6 ) = [point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(2), point(1)] + temp(:,7 ) = [point(2), point(1), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2)] + temp(:,8 ) = [point(2), point(1), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1)] + temp(:,9 ) = [point(2), 1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(1)] + temp(:,10) = [1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(1), point(2)] + temp(:,11) = [1.0_pReal - 2.0_pReal*point(1) - point(2), point(1), point(2), point(1)] + temp(:,12) = [1.0_pReal - 2.0_pReal*point(1) - point(2), point(2), point(1), point(1)] + qPt = matmul(tetrahedron, temp) + +end subroutine FEM_Zoo_permutationStar211 + +!-------------------------------------------------------------------------------------------------- +!> @brief star 1111 permutation of input +!-------------------------------------------------------------------------------------------------- +subroutine FEM_Zoo_permutationStar1111(point,qPt) + + implicit none + real(pReal) :: point(3), qPt(3,24), temp(4,24) + + temp(:,1 ) = [point(1), point(2), point(3), 1.0_pReal - point(1) - point(2)- point(3)] + temp(:,2 ) = [point(1), point(2), 1.0_pReal - point(1) - point(2)- point(3), point(3)] + temp(:,3 ) = [point(1), point(3), point(2), 1.0_pReal - point(1) - point(2)- point(3)] + temp(:,4 ) = [point(1), point(3), 1.0_pReal - point(1) - point(2)- point(3), point(2)] + temp(:,5 ) = [point(1), 1.0_pReal - point(1) - point(2)- point(3), point(2), point(3)] + temp(:,6 ) = [point(1), 1.0_pReal - point(1) - point(2)- point(3), point(3), point(2)] + temp(:,7 ) = [point(2), point(1), point(3), 1.0_pReal - point(1) - point(2)- point(3)] + temp(:,8 ) = [point(2), point(1), 1.0_pReal - point(1) - point(2)- point(3), point(3)] + temp(:,9 ) = [point(2), point(3), point(1), 1.0_pReal - point(1) - point(2)- point(3)] + temp(:,10) = [point(2), point(3), 1.0_pReal - point(1) - point(2)- point(3), point(1)] + temp(:,11) = [point(2), 1.0_pReal - point(1) - point(2)- point(3), point(1), point(3)] + temp(:,12) = [point(2), 1.0_pReal - point(1) - point(2)- point(3), point(3), point(1)] + temp(:,13) = [point(3), point(1), point(2), 1.0_pReal - point(1) - point(2)- point(3)] + temp(:,14) = [point(3), point(1), 1.0_pReal - point(1) - point(2)- point(3), point(2)] + temp(:,15) = [point(3), point(2), point(1), 1.0_pReal - point(1) - point(2)- point(3)] + temp(:,16) = [point(3), point(2), 1.0_pReal - point(1) - point(2)- point(3), point(1)] + temp(:,17) = [point(3), 1.0_pReal - point(1) - point(2)- point(3), point(1), point(2)] + temp(:,18) = [point(3), 1.0_pReal - point(1) - point(2)- point(3), point(2), point(1)] + temp(:,19) = [1.0_pReal - point(1) - point(2)- point(3), point(1), point(2), point(3)] + temp(:,20) = [1.0_pReal - point(1) - point(2)- point(3), point(1), point(3), point(2)] + temp(:,21) = [1.0_pReal - point(1) - point(2)- point(3), point(2), point(1), point(3)] + temp(:,22) = [1.0_pReal - point(1) - point(2)- point(3), point(2), point(3), point(1)] + temp(:,23) = [1.0_pReal - point(1) - point(2)- point(3), point(3), point(1), point(2)] + temp(:,24) = [1.0_pReal - point(1) - point(2)- point(3), point(3), point(2), point(1)] + qPt = matmul(tetrahedron, temp) + +end subroutine FEM_Zoo_permutationStar1111 + + +end module FEM_Zoo From d4bcfae82b575e54b457bccf423a5caf02983ede Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Fri, 17 Aug 2018 11:23:24 +0200 Subject: [PATCH 29/88] WIP: adopting to PETSc 3.9.x and modifications in development branch --- src/CMakeLists.txt | 9 +- src/CPFEM2.f90 | 6 +- src/FEM_interface.f90 | 2 +- src/FEM_mech.f90 | 2 +- src/FEM_utilities.f90 | 363 ++++++++++++++------------------- src/FEM_zoo.f90 | 22 +- src/homogenization.f90 | 112 ----------- src/meshFEM.f90 | 444 +++++++++++++++++++++++++++++++++++++++++ 8 files changed, 614 insertions(+), 346 deletions(-) mode change 100755 => 100644 src/FEM_mech.f90 create mode 100644 src/meshFEM.f90 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 9418cd56d..caaf0b893 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -57,7 +57,7 @@ if (PROJECT_NAME STREQUAL "DAMASK_spectral") add_dependencies(MESH DAMASK_MATH) list(APPEND OBJECTFILES $) elseif (PROJECT_NAME STREQUAL "DAMASK_FEM") - add_library(FEZoo OBJECT "FEZoo.f90") + add_library(FEZoo OBJECT "FEM_zoo.f90") add_dependencies(FEZoo DAMASK_MATH) list(APPEND OBJECTFILES $) add_library(MESH OBJECT "meshFEM.f90") @@ -186,14 +186,9 @@ elseif (PROJECT_NAME STREQUAL "DAMASK_FEM") add_dependencies(FEM_UTILITIES DAMASK_CPFE) add_library(FEM_SOLVER OBJECT - "FEM_hydrogenflux.f90" - "FEM_porosity.f90" - "FEM_vacancyflux.f90" - "FEM_damage.f90" - "FEM_thermal.f90" "FEM_mech.f90") add_dependencies(FEM_SOLVER FEM_UTILITIES) - add_executable(DAMASK_FEM "DAMASK_FEM_driver.f90") + add_executable(DAMASK_FEM "DAMASK_FEM.f90") add_dependencies(DAMASK_FEM FEM_SOLVER) endif() diff --git a/src/CPFEM2.f90 b/src/CPFEM2.f90 index c66aa4089..9f75bf8c6 100644 --- a/src/CPFEM2.f90 +++ b/src/CPFEM2.f90 @@ -50,8 +50,8 @@ subroutine CPFEM_initAll(el,ip) IO_init use DAMASK_interface #ifdef FEM - use FEZoo, only: & - FEZoo_init + use FEM_Zoo, only: & + FEM_Zoo_init #endif implicit none @@ -62,7 +62,7 @@ subroutine CPFEM_initAll(el,ip) call prec_init call IO_init #ifdef FEM - call FEZoo_init + call FEM_Zoo_init #endif call numerics_init call debug_init diff --git a/src/FEM_interface.f90 b/src/FEM_interface.f90 index 4a369dd9c..0363ffdaa 100644 --- a/src/FEM_interface.f90 +++ b/src/FEM_interface.f90 @@ -210,7 +210,7 @@ subroutine DAMASK_interface_init() write(6,'(a,a)') ' Geometry file: ', trim(geometryFile) write(6,'(a,a)') ' Loadcase file: ', trim(loadCaseFile) write(6,'(a,a)') ' Solver job name: ', trim(getSolverJobName()) - if (SpectralRestartInc > 0_pInt) & + if (FEMRestartInc > 0_pInt) & write(6,'(a,i6.6)') ' Restart from increment: ', FEMRestartInc write(6,'(a,l1,/)') ' Append to result file: ', appendToOutFile diff --git a/src/FEM_mech.f90 b/src/FEM_mech.f90 old mode 100755 new mode 100644 index aa967bec5..6cf47980e --- a/src/FEM_mech.f90 +++ b/src/FEM_mech.f90 @@ -23,7 +23,7 @@ module FEM_mech implicit none private -#include +#include !-------------------------------------------------------------------------------------------------- ! derived types diff --git a/src/FEM_utilities.f90 b/src/FEM_utilities.f90 index 621a32508..e16047da6 100644 --- a/src/FEM_utilities.f90 +++ b/src/FEM_utilities.f90 @@ -3,14 +3,16 @@ !> @brief Utilities used by the FEM solver !-------------------------------------------------------------------------------------------------- module FEM_utilities - use, intrinsic :: iso_c_binding - use prec, only: & - pReal, & - pInt +#include +#include + use prec, only: pReal, pInt + +use PETScdmda +use PETScis implicit none private -#include +#include !-------------------------------------------------------------------------------------------------- ! logical, public :: cutBack = .false. !< cut back of BVP solver in case convergence is not achieved or a material point is terminally ill @@ -141,36 +143,13 @@ module FEM_utilities COMPONENT_MGTWIN_PHI_ID external :: & - MPI_abort, & MPI_Allreduce, & - PetscOptionsClear, & PetscOptionsInsertString, & PetscObjectSetName, & - VecCreateMPI, & - VecSetFromOptions, & - VecGetSize, & - VecAssemblyBegin, & - VecAssemblyEnd, & - VecView, & - VecDestroy, & - ISCreateGeneral, & - ISDuplicate, & - ISDifference, & - ISGetSize, & - ISLocalToGlobalMappingApplyIS, & - ISDestroy, & - DMGetDimension, & - DMGetLocalToGlobalMapping, & - DMGetLabel, & - DMGetStratumSize, & - DMGetStratumIS, & DMPlexGetHeightStratum, & DMGetLabelIdIS, & DMPlexGetChart, & DMPlexLabelComplete, & - PetscSectionGetStorageSize, & - PetscSectionGetFieldDof, & - PetscSectionGetFieldOffset, & PetscViewerHDF5Open, & PetscViewerHDF5PushGroup, & PetscViewerHDF5PopGroup, & @@ -195,12 +174,7 @@ subroutine utilities_init() worldsize, & worldrank, & petsc_defaultOptions, & - petsc_options, & - structOrder, & - thermalOrder, & - damageOrder, & - soluteOrder, & - mgtwinOrder + petsc_options use debug, only: & debug_level, & debug_SPECTRAL, & @@ -215,22 +189,12 @@ subroutine utilities_init() mesh_maxNips, & geomMesh, & mesh_element - use homogenization, only: & - homogOutput, & - crystalliteOutput, & - phaseOutput use material, only: & - material_Nhomogenization, & - material_Ncrystallite, & - material_Nphase, & homogenization_Ngrains, & homogenization_maxNgrains, & material_homog, & material_phase, & - microstructure_crystallite, & - homogenization_name, & - crystallite_name, & - phase_name + microstructure_crystallite implicit none @@ -262,27 +226,15 @@ subroutine utilities_init() trim(PETScDebug), & ' add more using the PETSc_Options keyword in numerics.config ' flush(6) - call PetscOptionsClear(PETSC_NULL_OBJECT,ierr) + call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr) CHKERRQ(ierr) - if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(PETSCDEBUG),ierr) + if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr) CHKERRQ(ierr) - call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_defaultOptions),ierr) - call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_options),ierr) + call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_defaultOptions),ierr) + call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr) CHKERRQ(ierr) - write(petsc_optionsPhysics,'(a,i0)') '-mechFE_petscspace_order ' , structOrder - call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) - CHKERRQ(ierr) - write(petsc_optionsPhysics,'(a,i0)') '-thermalFE_petscspace_order ', thermalOrder - call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) - CHKERRQ(ierr) - write(petsc_optionsPhysics,'(a,i0)') '-damageFE_petscspace_order ' , damageOrder - call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) - CHKERRQ(ierr) - write(petsc_optionsPhysics,'(a,i0)') '-soluteFE_petscspace_order ', soluteOrder - call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) - CHKERRQ(ierr) - write(petsc_optionsPhysics,'(a,i0)') '-mgtwinFE_petscspace_order ', mgtwinOrder - call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_optionsPhysics),ierr) + !write(petsc_optionsPhysics,'(a,i0)') '-mechFE_petscspace_order ' , structOrder + call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_optionsPhysics),ierr) CHKERRQ(ierr) wgt = 1.0/real(mesh_maxNips*mesh_NcpElemsGlobal,pReal) @@ -368,129 +320,126 @@ subroutine utilities_init() call PetscObjectSetName(coordinatesVec, 'NodalCoordinates',ierr) call VecSetFromOptions(coordinatesVec, ierr); CHKERRQ(ierr) - allocate(mappingCells(worldsize), source = 0) - allocate(homogenizationResultsVec(material_Nhomogenization )) - allocate(crystalliteResultsVec (material_Ncrystallite, homogenization_maxNgrains)) - allocate(phaseResultsVec (material_Nphase, homogenization_maxNgrains)) - do homog = 1, material_Nhomogenization - mappingCells = 0_pInt; mappingCells(worldrank+1) = homogOutput(homog)%sizeIpCells - call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) - call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), & - homogenizationResultsVec(homog),ierr);CHKERRQ(ierr) - if (sum(mappingCells) > 0) then - call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, & - connectivityVec,ierr);CHKERRQ(ierr) - call PetscObjectSetName(connectivityVec,'mapping_'//trim(homogenization_name(homog)),ierr) - CHKERRQ(ierr) - call VecGetArrayF90(connectivityVec,results,ierr); CHKERRQ(ierr) - results = 0.0_pReal; ctr = 1_pInt - do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips - if (material_homog(qPt,cell+1) == homog) then - results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), & - shape=[2**dimPlex])) - ctr = ctr + 2**dimPlex - endif - enddo; enddo - call VecRestoreArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) - call VecAssemblyBegin(connectivityVec, ierr); CHKERRQ(ierr) - call VecAssemblyEnd (connectivityVec, ierr); CHKERRQ(ierr) - call VecView(connectivityVec, resUnit, ierr); CHKERRQ(ierr) - call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr) - endif - enddo - do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains - mappingCells = 0_pInt - mappingCells(worldrank+1) = crystalliteOutput(cryst,grain)%sizeIpCells - call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) - call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), & - crystalliteResultsVec(cryst,grain),ierr);CHKERRQ(ierr) - if (sum(mappingCells) > 0) then - call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, & - connectivityVec,ierr);CHKERRQ(ierr) - write(grainStr,'(a,i0)') 'Grain',grain - call PetscObjectSetName(connectivityVec,'mapping_'// & - trim(crystallite_name(cryst))//'_'// & - trim(grainStr),ierr) - CHKERRQ(ierr) - call VecGetArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) - results = 0.0_pReal; ctr = 1_pInt - do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips - if (homogenization_Ngrains (mesh_element(3,cell+1)) >= grain .and. & - microstructure_crystallite(mesh_element(4,cell+1)) == cryst) then - results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), & - shape=[2**dimPlex])) - ctr = ctr + 2**dimPlex - endif - enddo; enddo - call VecRestoreArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) - call VecAssemblyBegin(connectivityVec, ierr); CHKERRQ(ierr) - call VecAssemblyEnd (connectivityVec, ierr); CHKERRQ(ierr) - call VecView(connectivityVec, resUnit, ierr); CHKERRQ(ierr) - call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr) - endif - enddo; enddo - do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains - mappingCells = 0_pInt - mappingCells(worldrank+1) = phaseOutput(phase,grain)%sizeIpCells - call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) - call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), & - phaseResultsVec(phase,grain),ierr);CHKERRQ(ierr) - if (sum(mappingCells) > 0) then - call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, & - connectivityVec,ierr);CHKERRQ(ierr) - write(grainStr,'(a,i0)') 'Grain',grain - call PetscObjectSetName(connectivityVec,& - 'mapping_'//trim(phase_name(phase))//'_'// & - trim(grainStr),ierr) - CHKERRQ(ierr) - call VecGetArrayF90(connectivityVec, results, ierr) - CHKERRQ(ierr) - results = 0.0_pReal; ctr = 1_pInt - do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips - if (material_phase(grain,qPt,cell+1) == phase) then - results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), & - shape=[2**dimPlex])) - ctr = ctr + 2**dimPlex - endif - enddo; enddo - call VecRestoreArrayF90(connectivityVec, results, ierr) - CHKERRQ(ierr) - call VecAssemblyBegin(connectivityVec, ierr);CHKERRQ(ierr) - call VecAssemblyEnd (connectivityVec, ierr);CHKERRQ(ierr) - call VecView(connectivityVec, resUnit, ierr);CHKERRQ(ierr) - call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr) - endif - enddo; enddo - if (worldrank == 0_pInt) then - do homog = 1, material_Nhomogenization - call VecGetSize(homogenizationResultsVec(homog),mappingCells(1),ierr) - CHKERRQ(ierr) - if (mappingCells(1) > 0) & - write(headerID, '(a,i0)') 'number of homog_'// & - trim(homogenization_name(homog))//'_'// & - 'cells : ', mappingCells(1) - enddo - do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains - call VecGetSize(crystalliteResultsVec(cryst,grain),mappingCells(1),ierr) - CHKERRQ(ierr) - write(grainStr,'(a,i0)') 'Grain',grain - if (mappingCells(1) > 0) & - write(headerID, '(a,i0)') 'number of cryst_'// & - trim(crystallite_name(cryst))//'_'// & - trim(grainStr)//'_'// & - 'cells : ', mappingCells(1) - enddo; enddo - do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains - call VecGetSize(phaseResultsVec(phase,grain),mappingCells(1),ierr) - CHKERRQ(ierr) - write(grainStr,'(a,i0)') 'Grain',grain - if (mappingCells(1) > 0) & - write(headerID, '(a,i0)') 'number of phase_'// & - trim(phase_name(phase))//'_'//trim(grainStr)//'_'// & - 'cells : ', mappingCells(1) - enddo; enddo - close(headerID) - endif + !allocate(mappingCells(worldsize), source = 0) + !do homog = 1, material_Nhomogenization + ! mappingCells = 0_pInt; mappingCells(worldrank+1) = homogOutput(homog)%sizeIpCells + ! call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) + ! call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), & + ! homogenizationResultsVec(homog),ierr);CHKERRQ(ierr) + ! if (sum(mappingCells) > 0) then + ! call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, & + ! connectivityVec,ierr);CHKERRQ(ierr) + ! call PetscObjectSetName(connectivityVec,'mapping_'//trim(homogenization_name(homog)),ierr) + ! CHKERRQ(ierr) + ! call VecGetArrayF90(connectivityVec,results,ierr); CHKERRQ(ierr) + ! results = 0.0_pReal; ctr = 1_pInt + ! do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips + ! if (material_homog(qPt,cell+1) == homog) then + ! results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), & + ! shape=[2**dimPlex])) + ! ctr = ctr + 2**dimPlex + ! endif + ! enddo; enddo + ! call VecRestoreArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) + ! call VecAssemblyBegin(connectivityVec, ierr); CHKERRQ(ierr) + ! call VecAssemblyEnd (connectivityVec, ierr); CHKERRQ(ierr) + ! call VecView(connectivityVec, resUnit, ierr); CHKERRQ(ierr) + ! call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr) + ! endif + !enddo + !do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains + ! mappingCells = 0_pInt + ! mappingCells(worldrank+1) = crystalliteOutput(cryst,grain)%sizeIpCells + ! call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) + ! call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), & + ! crystalliteResultsVec(cryst,grain),ierr);CHKERRQ(ierr) + ! if (sum(mappingCells) > 0) then + ! call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, & + ! connectivityVec,ierr);CHKERRQ(ierr) + ! write(grainStr,'(a,i0)') 'Grain',grain + ! call PetscObjectSetName(connectivityVec,'mapping_'// & + ! trim(crystallite_name(cryst))//'_'// & + ! trim(grainStr),ierr) + ! CHKERRQ(ierr) + ! call VecGetArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) + ! results = 0.0_pReal; ctr = 1_pInt + ! do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips + ! if (homogenization_Ngrains (mesh_element(3,cell+1)) >= grain .and. & + ! microstructure_crystallite(mesh_element(4,cell+1)) == cryst) then + ! results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), & + ! shape=[2**dimPlex])) + ! ctr = ctr + 2**dimPlex + ! endif + ! enddo; enddo + ! call VecRestoreArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) + ! call VecAssemblyBegin(connectivityVec, ierr); CHKERRQ(ierr) + ! call VecAssemblyEnd (connectivityVec, ierr); CHKERRQ(ierr) + ! call VecView(connectivityVec, resUnit, ierr); CHKERRQ(ierr) + ! call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr) + ! endif + !enddo; enddo + !do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains + ! mappingCells = 0_pInt + ! mappingCells(worldrank+1) = phaseOutput(phase,grain)%sizeIpCells + ! call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) + ! call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), & + ! phaseResultsVec(phase,grain),ierr);CHKERRQ(ierr) + ! if (sum(mappingCells) > 0) then + ! call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, & + ! connectivityVec,ierr);CHKERRQ(ierr) + ! write(grainStr,'(a,i0)') 'Grain',grain + ! call PetscObjectSetName(connectivityVec,& + ! 'mapping_'//trim(phase_name(phase))//'_'// & + ! trim(grainStr),ierr) + ! CHKERRQ(ierr) + ! call VecGetArrayF90(connectivityVec, results, ierr) + ! CHKERRQ(ierr) + ! results = 0.0_pReal; ctr = 1_pInt + ! do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips + ! if (material_phase(grain,qPt,cell+1) == phase) then + ! results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), & + ! shape=[2**dimPlex])) + ! ctr = ctr + 2**dimPlex + ! endif + ! enddo; enddo + ! call VecRestoreArrayF90(connectivityVec, results, ierr) + ! CHKERRQ(ierr) + ! call VecAssemblyBegin(connectivityVec, ierr);CHKERRQ(ierr) + ! call VecAssemblyEnd (connectivityVec, ierr);CHKERRQ(ierr) + ! call VecView(connectivityVec, resUnit, ierr);CHKERRQ(ierr) + ! call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr) + ! endif + !enddo; enddo + !if (worldrank == 0_pInt) then + ! do homog = 1, material_Nhomogenization + ! call VecGetSize(homogenizationResultsVec(homog),mappingCells(1),ierr) + ! CHKERRQ(ierr) + ! if (mappingCells(1) > 0) & + ! write(headerID, '(a,i0)') 'number of homog_'// & + ! trim(homogenization_name(homog))//'_'// & + ! 'cells : ', mappingCells(1) + ! enddo + ! do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains + ! call VecGetSize(crystalliteResultsVec(cryst,grain),mappingCells(1),ierr) + ! CHKERRQ(ierr) + ! write(grainStr,'(a,i0)') 'Grain',grain + ! if (mappingCells(1) > 0) & + ! write(headerID, '(a,i0)') 'number of cryst_'// & + ! trim(crystallite_name(cryst))//'_'// & + ! trim(grainStr)//'_'// & + ! 'cells : ', mappingCells(1) + ! enddo; enddo + ! do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains + ! call VecGetSize(phaseResultsVec(phase,grain),mappingCells(1),ierr) + ! CHKERRQ(ierr) + ! write(grainStr,'(a,i0)') 'Grain',grain + ! if (mappingCells(1) > 0) & + ! write(headerID, '(a,i0)') 'number of phase_'// & + ! trim(phase_name(phase))//'_'//trim(grainStr)//'_'// & + ! 'cells : ', mappingCells(1) + ! enddo; enddo + ! close(headerID) + !endif end subroutine utilities_init @@ -509,13 +458,12 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData) math_det33 use FEsolving, only: & restartWrite - use CPFEM2, only: & - CPFEM_general use homogenization, only: & materialpoint_F0, & materialpoint_F, & materialpoint_P, & - materialpoint_dPdF + materialpoint_dPdF, & + materialpoint_stressAndItsTangent use mesh, only: & mesh_NcpElems @@ -560,8 +508,8 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData) flush(6) endif - call CPFEM_general(age,timeinc) - + call materialpoint_stressAndItsTangent(.true.,timeinc) ! calculate P field + call debug_info() restartWrite = .false. ! reset restartWrite status @@ -791,27 +739,24 @@ end subroutine utilities_indexActiveSet !-------------------------------------------------------------------------------------------------- subroutine utilities_destroy() use material, only: & - material_Nhomogenization, & - material_Ncrystallite, & - material_Nphase, & homogenization_Ngrains - implicit none - PetscInt :: homog, cryst, grain, phase - PetscErrorCode :: ierr + !implicit none + !PetscInt :: homog, cryst, grain, phase + !PetscErrorCode :: ierr - call PetscViewerHDF5PopGroup(resUnit, ierr); CHKERRQ(ierr) - call VecDestroy(coordinatesVec,ierr); CHKERRQ(ierr) - do homog = 1, material_Nhomogenization - call VecDestroy(homogenizationResultsVec(homog),ierr);CHKERRQ(ierr) - do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_Ngrains(homog) - call VecDestroy(crystalliteResultsVec(cryst,grain),ierr);CHKERRQ(ierr) - enddo; enddo - do phase = 1, material_Nphase; do grain = 1, homogenization_Ngrains(homog) - call VecDestroy(phaseResultsVec(phase,grain),ierr);CHKERRQ(ierr) - enddo; enddo - enddo - call PetscViewerDestroy(resUnit, ierr); CHKERRQ(ierr) + !call PetscViewerHDF5PopGroup(resUnit, ierr); CHKERRQ(ierr) + !call VecDestroy(coordinatesVec,ierr); CHKERRQ(ierr) + !do homog = 1, material_Nhomogenization + ! call VecDestroy(homogenizationResultsVec(homog),ierr);CHKERRQ(ierr) + ! do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_Ngrains(homog) + ! call VecDestroy(crystalliteResultsVec(cryst,grain),ierr);CHKERRQ(ierr) + ! enddo; enddo + ! do phase = 1, material_Nphase; do grain = 1, homogenization_Ngrains(homog) + ! call VecDestroy(phaseResultsVec(phase,grain),ierr);CHKERRQ(ierr) + ! enddo; enddo + !enddo + !call PetscViewerDestroy(resUnit, ierr); CHKERRQ(ierr) end subroutine utilities_destroy diff --git a/src/FEM_zoo.f90 b/src/FEM_zoo.f90 index 2c4250098..c34dfb449 100644 --- a/src/FEM_zoo.f90 +++ b/src/FEM_zoo.f90 @@ -6,7 +6,6 @@ module FEM_Zoo use prec, only: pReal, pInt, p_vec implicit none -#include private integer(pInt), parameter, public:: & maxOrder = 5 !< current max interpolation set at cubic (intended to be arbitrary) @@ -35,26 +34,23 @@ contains !> @brief initializes FEM interpolation data !-------------------------------------------------------------------------------------------------- subroutine FEM_Zoo_init - use, intrinsic :: iso_fortran_env +#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800 + use, intrinsic :: iso_fortran_env, only: & + compiler_version, & + compiler_options +#endif use IO, only: & IO_timeStamp use math, only: & math_binomial implicit none - PetscInt :: worldrank - PetscErrorCode :: ierr - external :: & - MPI_Comm_rank, & - MPI_abort - call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr) - if (worldrank == 0) then - write(6,'(/,a)') ' <<<+- FEM_Zoo init -+>>>' - write(6,'(a)') ' $Id: FEM_Zoo.f90 4354 2015-08-04 15:04:53Z MPIE\p.shanthraj $' - write(6,'(a15,a)') ' Current time: ',IO_timeStamp() + write(6,'(/,a)') ' <<<+- FEM_Zoo init -+>>>' + write(6,'(a)') ' $Id: FEM_Zoo.f90 4354 2015-08-04 15:04:53Z MPIE\p.shanthraj $' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - endif + !-------------------------------------------------------------------------------------------------- ! 2D linear FEM_Zoo_nQuadrature(2,1) = 1 diff --git a/src/homogenization.f90 b/src/homogenization.f90 index 3565999a8..951527b19 100644 --- a/src/homogenization.f90 +++ b/src/homogenization.f90 @@ -6,9 +6,6 @@ !-------------------------------------------------------------------------------------------------- module homogenization use prec, only: & -#ifdef FEM - tOutputData, & -#endif pInt, & pReal @@ -22,16 +19,8 @@ module homogenization materialpoint_P !< first P--K stress of IP real(pReal), dimension(:,:,:,:,:,:), allocatable, public :: & materialpoint_dPdF !< tangent of first P--K stress at IP -#ifdef FEM - type(tOutputData), dimension(:), allocatable, public :: & - homogOutput - type(tOutputData), dimension(:,:), allocatable, public :: & - crystalliteOutput, & - phaseOutput -#else real(pReal), dimension(:,:,:), allocatable, public :: & materialpoint_results !< results array of material point -#endif integer(pInt), public, protected :: & materialpoint_sizeResults, & homogenization_maxSizePostResults, & @@ -90,16 +79,11 @@ subroutine homogenization_init mesh_element, & FE_Nips, & FE_geomtype -#ifdef FEM - use crystallite, only: & - crystallite_sizePostResults -#else use constitutive, only: & constitutive_plasticity_maxSizePostResults, & constitutive_source_maxSizePostResults use crystallite, only: & crystallite_maxSizePostResults -#endif use config, only: & config_deallocate, & material_configFile, & @@ -411,33 +395,6 @@ subroutine homogenization_init hydrogenflux_maxSizePostResults = max(hydrogenflux_maxSizePostResults ,hydrogenfluxState(p)%sizePostResults) enddo -#ifdef FEM - allocate(homogOutput (material_Nhomogenization )) - allocate(crystalliteOutput(material_Ncrystallite, homogenization_maxNgrains)) - allocate(phaseOutput (material_Nphase, homogenization_maxNgrains)) - do p = 1, material_Nhomogenization - homogOutput(p)%sizeResults = homogState (p)%sizePostResults + & - thermalState (p)%sizePostResults + & - damageState (p)%sizePostResults + & - vacancyfluxState (p)%sizePostResults + & - porosityState (p)%sizePostResults + & - hydrogenfluxState(p)%sizePostResults - homogOutput(p)%sizeIpCells = count(material_homog==p) - allocate(homogOutput(p)%output(homogOutput(p)%sizeResults,homogOutput(p)%sizeIpCells)) - enddo - do p = 1, material_Ncrystallite; do e = 1, homogenization_maxNgrains - crystalliteOutput(p,e)%sizeResults = crystallite_sizePostResults(p) - crystalliteOutput(p,e)%sizeIpCells = count(microstructure_crystallite(mesh_element(4,:)) == p .and. & - homogenization_Ngrains (mesh_element(3,:)) >= e)*mesh_maxNips - allocate(crystalliteOutput(p,e)%output(crystalliteOutput(p,e)%sizeResults,crystalliteOutput(p,e)%sizeIpCells)) - enddo; enddo - do p = 1, material_Nphase; do e = 1, homogenization_maxNgrains - phaseOutput(p,e)%sizeResults = plasticState (p)%sizePostResults + & - sum(sourceState (p)%p(:)%sizePostResults) - phaseOutput(p,e)%sizeIpCells = count(material_phase(e,:,:) == p) - allocate(phaseOutput(p,e)%output(phaseOutput(p,e)%sizeResults,phaseOutput(p,e)%sizeIpCells)) - enddo; enddo -#else materialpoint_sizeResults = 1 & ! grain count + 1 + homogenization_maxSizePostResults & ! homogSize & homogResult + thermal_maxSizePostResults & @@ -449,7 +406,6 @@ subroutine homogenization_init + 1 + constitutive_plasticity_maxSizePostResults & ! constitutive size & constitutive results + constitutive_source_maxSizePostResults) allocate(materialpoint_results(materialpoint_sizeResults,mesh_maxNips,mesh_NcpElems)) -#endif write(6,'(/,a)') ' <<<+- homogenization init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() @@ -473,9 +429,6 @@ subroutine homogenization_init write(6,'(a32,1x,7(i8,1x))') 'materialpoint_requested: ', shape(materialpoint_requested) write(6,'(a32,1x,7(i8,1x))') 'materialpoint_converged: ', shape(materialpoint_converged) write(6,'(a32,1x,7(i8,1x),/)') 'materialpoint_doneAndHappy: ', shape(materialpoint_doneAndHappy) -#ifndef FEM - write(6,'(a32,1x,7(i8,1x),/)') 'materialpoint_results: ', shape(materialpoint_results) -#endif write(6,'(a32,1x,7(i8,1x))') 'maxSizePostResults: ', homogenization_maxSizePostResults endif flush(6) @@ -904,33 +857,18 @@ subroutine materialpoint_postResults mesh_element use material, only: & mappingHomogenization, & -#ifdef FEM - phaseAt, phasememberAt, & - homogenization_maxNgrains, & - material_Ncrystallite, & - material_Nphase, & -#else homogState, & thermalState, & damageState, & vacancyfluxState, & porosityState, & hydrogenfluxState, & -#endif plasticState, & sourceState, & material_phase, & homogenization_Ngrains, & microstructure_crystallite -#ifdef FEM - use constitutive, only: & - constitutive_plasticity_maxSizePostResults, & - constitutive_source_maxSizePostResults -#endif use crystallite, only: & -#ifdef FEM - crystallite_maxSizePostResults, & -#endif crystallite_sizePostResults, & crystallite_postResults @@ -943,55 +881,6 @@ subroutine materialpoint_postResults g, & !< grain number i, & !< integration point number e !< element number -#ifdef FEM - integer(pInt) :: & - myHomog, & - myPhase, & - crystalliteCtr(material_Ncrystallite, homogenization_maxNgrains), & - phaseCtr (material_Nphase, homogenization_maxNgrains) - real(pReal), dimension(1+crystallite_maxSizePostResults + & - 1+constitutive_plasticity_maxSizePostResults + & - constitutive_source_maxSizePostResults) :: & - crystalliteResults - - - - crystalliteCtr = 0_pInt; phaseCtr = 0_pInt - elementLooping: do e = FEsolving_execElem(1),FEsolving_execElem(2) - myNgrains = homogenization_Ngrains(mesh_element(3,e)) - myCrystallite = microstructure_crystallite(mesh_element(4,e)) - IpLooping: do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e) - myHomog = mappingHomogenization(2,i,e) - thePos = mappingHomogenization(1,i,e) - homogOutput(myHomog)%output(1: & - homogOutput(myHomog)%sizeResults, & - thePos) = homogenization_postResults(i,e) - - grainLooping :do g = 1,myNgrains - myPhase = phaseAt(g,i,e) - crystalliteResults(1:1+crystallite_sizePostResults(myCrystallite) + & - 1+plasticState(myPhase)%sizePostResults + & - sum(sourceState(myPhase)%p(:)%sizePostResults)) = crystallite_postResults(g,i,e) - if (microstructure_crystallite(mesh_element(4,e)) == myCrystallite .and. & - homogenization_Ngrains (mesh_element(3,e)) >= g) then - crystalliteCtr(myCrystallite,g) = crystalliteCtr(myCrystallite,g) + 1_pInt - crystalliteOutput(myCrystallite,g)% & - output(1:crystalliteOutput(myCrystallite,g)%sizeResults,crystalliteCtr(myCrystallite,g)) = & - crystalliteResults(2:1+crystalliteOutput(myCrystallite,g)%sizeResults) - endif - if (material_phase(g,i,e) == myPhase) then - phaseCtr(myPhase,g) = phaseCtr(myPhase,g) + 1_pInt - phaseOutput(myPhase,g)% & - output(1:phaseOutput(myPhase,g)%sizeResults,phaseCtr(myPhase,g)) = & - crystalliteResults(3 + crystalliteOutput(myCrystallite,g)%sizeResults: & - 1 + crystalliteOutput(myCrystallite,g)%sizeResults + & - 1 + plasticState (myphase)%sizePostResults + & - sum(sourceState(myphase)%p(:)%sizePostResults)) - endif - enddo grainLooping - enddo IpLooping - enddo elementLooping -#else !$OMP PARALLEL DO PRIVATE(myNgrains,myCrystallite,thePos,theSize) elementLooping: do e = FEsolving_execElem(1),FEsolving_execElem(2) @@ -1027,7 +916,6 @@ subroutine materialpoint_postResults enddo IpLooping enddo elementLooping !$OMP END PARALLEL DO -#endif end subroutine materialpoint_postResults diff --git a/src/meshFEM.f90 b/src/meshFEM.f90 new file mode 100644 index 000000000..7dc5c93af --- /dev/null +++ b/src/meshFEM.f90 @@ -0,0 +1,444 @@ +!-------------------------------------------------------------------------------------------------- +!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH +!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH +!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH +!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH +!> @brief Driver controlling inner and outer load case looping of the FEM solver +!> @details doing cutbacking, forwarding in case of restart, reporting statistics, writing +!> results +!-------------------------------------------------------------------------------------------------- +module mesh +#include +#include + use prec, only: pReal, pInt + +use PETScdmda +use PETScis + + implicit none + private + + integer(pInt), public, protected :: & + mesh_Nboundaries, & + mesh_NcpElems, & !< total number of CP elements in mesh + mesh_NcpElemsGlobal, & + mesh_Nnodes, & !< total number of nodes in mesh + mesh_maxNnodes, & !< max number of nodes in any CP element + mesh_maxNips, & !< max number of IPs in any CP element + mesh_maxNipNeighbors, & + mesh_Nelems !< total number of elements in mesh + + real(pReal), public, protected :: charLength + + integer(pInt), dimension(:,:), allocatable, public, protected :: & + mesh_element !< FEid, type(internal representation), material, texture, node indices as CP IDs + + real(pReal), dimension(:,:), allocatable, public :: & + mesh_node !< node x,y,z coordinates (after deformation! ONLY FOR MARC!!!) + + real(pReal), dimension(:,:), allocatable, public, protected :: & + mesh_ipVolume, & !< volume associated with IP (initially!) + mesh_node0 !< node x,y,z coordinates (initially!) + + real(pReal), dimension(:,:,:), allocatable, public :: & + mesh_ipCoordinates !< IP x,y,z coordinates (after deformation!) + + real(pReal), dimension(:,:,:), allocatable, public, protected :: & + mesh_ipArea !< area of interface to neighboring IP (initially!) + + real(pReal),dimension(:,:,:,:), allocatable, public, protected :: & + mesh_ipAreaNormal !< area normal of interface to neighboring IP (initially!) + + integer(pInt), dimension(:,:,:,:), allocatable, public, protected :: & + mesh_ipNeighborhood !< 6 or less neighboring IPs as [element_num, IP_index, neighbor_index that points to me] + + logical, dimension(3), public, protected :: mesh_periodicSurface !< flag indicating periodic outer surfaces (used for fluxes) + + integer(pInt), dimension(:,:), allocatable, target, private :: & + mesh_mapFEtoCPelem, & !< [sorted FEid, corresponding CPid] + mesh_mapFEtoCPnode !< [sorted FEid, corresponding CPid] + + DM, public :: geomMesh + + integer(pInt), dimension(:), allocatable, public, protected :: & + mesh_boundaries + +! These definitions should actually reside in the FE-solver specific part (different for MARC/ABAQUS) +! Hence, I suggest to prefix with "FE_" + + integer(pInt), parameter, public :: & + FE_Nelemtypes = 1_pInt, & + FE_Ngeomtypes = 1_pInt, & + FE_Ncelltypes = 1_pInt, & + FE_maxNnodes = 1_pInt, & + FE_maxNips = 14_pInt + + integer(pInt), dimension(FE_Nelemtypes), parameter, public :: FE_geomtype = & !< geometry type of particular element type + int([1],pInt) + + integer(pInt), dimension(FE_Ngeomtypes), parameter, public :: FE_celltype = & !< cell type that is used by each geometry type + int([1],pInt) + + integer(pInt), dimension(FE_Nelemtypes), parameter, public :: FE_Nnodes = & !< number of nodes that constitute a specific type of element + int([0],pInt) + + integer(pInt), dimension(FE_Ngeomtypes), public :: FE_Nips = & !< number of IPs in a specific type of element + int([0],pInt) + + integer(pInt), dimension(FE_Ncelltypes), parameter, public :: FE_NipNeighbors = & !< number of ip neighbors / cell faces in a specific cell type + int([6],pInt) + + + public :: & + mesh_init, & + mesh_FEasCP, & + mesh_FEM_build_ipVolumes, & + mesh_FEM_build_ipCoordinates, & + mesh_cellCenterCoordinates + + external :: & + MPI_Bcast, & + DMPlexCreateFromFile, & + DMPlexDistribute, & + DMPlexCopyCoordinates, & + DMGetStratumSize, & + DMPlexGetHeightStratum, & + DMPlexGetLabelValue, & + DMPlexSetLabelValue + +contains + + +!-------------------------------------------------------------------------------------------------- +!> @brief initializes the mesh by calling all necessary private routines the mesh module +!! Order and routines strongly depend on type of solver +!-------------------------------------------------------------------------------------------------- +subroutine mesh_init(ip,el) + use DAMASK_interface + use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment) + use IO, only: & + IO_timeStamp, & + IO_error, & + IO_open_file, & + IO_stringPos, & + IO_intValue, & + IO_EOF, & + IO_read, & + IO_isBlank + use debug, only: & + debug_e, & + debug_i + use numerics, only: & + usePingPong, & + integrationOrder, & + worldrank, & + worldsize + use FEsolving, only: & + FEsolving_execElem, & + FEsolving_execIP, & + calcMode + use FEM_Zoo, only: & + FEM_Zoo_nQuadrature, & + FEM_Zoo_QuadraturePoints + + implicit none + integer(pInt), parameter :: FILEUNIT = 222_pInt + integer(pInt), intent(in) :: el, ip + integer(pInt) :: j + integer(pInt), allocatable, dimension(:) :: chunkPos + integer :: dimPlex + character(len=512) :: & + line + logical :: flag + PetscSF :: sf + DM :: globalMesh + PetscInt :: face, nFaceSets + PetscInt, pointer :: pFaceSets(:) + IS :: faceSetIS + PetscErrorCode :: ierr + + + write(6,'(/,a)') ' <<<+- mesh init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() +#include "compilation_info.f90" + + if (allocated(mesh_mapFEtoCPelem)) deallocate(mesh_mapFEtoCPelem) + if (allocated(mesh_mapFEtoCPnode)) deallocate(mesh_mapFEtoCPnode) + if (allocated(mesh_node0)) deallocate(mesh_node0) + if (allocated(mesh_node)) deallocate(mesh_node) + if (allocated(mesh_element)) deallocate(mesh_element) + if (allocated(mesh_ipCoordinates)) deallocate(mesh_ipCoordinates) + if (allocated(mesh_ipVolume)) deallocate(mesh_ipVolume) + + call DMPlexCreateFromFile(PETSC_COMM_WORLD,geometryFile,PETSC_TRUE,globalMesh,ierr) + CHKERRQ(ierr) + call DMGetDimension(globalMesh,dimPlex,ierr) + CHKERRQ(ierr) + call DMGetStratumSize(globalMesh,'depth',dimPlex,mesh_NcpElemsGlobal,ierr) + CHKERRQ(ierr) + call DMGetLabelSize(globalMesh,'Face Sets',mesh_Nboundaries,ierr) + CHKERRQ(ierr) + call MPI_Bcast(mesh_Nboundaries,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) + call MPI_Bcast(mesh_NcpElemsGlobal,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) + call MPI_Bcast(dimPlex,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) + + allocate(mesh_boundaries(mesh_Nboundaries), source = 0_pInt) + call DMGetLabelSize(globalMesh,'Face Sets',nFaceSets,ierr) + CHKERRQ(ierr) + call DMGetLabelIdIS(globalMesh,'Face Sets',faceSetIS,ierr) + CHKERRQ(ierr) + if (nFaceSets > 0) call ISGetIndicesF90(faceSetIS,pFaceSets,ierr) + do face = 1, nFaceSets + mesh_boundaries(face) = pFaceSets(face) + enddo + if (nFaceSets > 0) call ISRestoreIndicesF90(faceSetIS,pFaceSets,ierr) + call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) + + if (worldrank == 0) then + j = 0 + flag = .false. + call IO_open_file(FILEUNIT,trim(geometryFile)) + do + read(FILEUNIT,'(a512)') line + if (trim(line) == IO_EOF) exit ! skip empty lines + if (trim(line) == '$Elements') then + read(FILEUNIT,'(a512)') line + read(FILEUNIT,'(a512)') line + flag = .true. + endif + if (trim(line) == '$EndElements') exit + if (flag) then + chunkPos = IO_stringPos(line) + if (chunkPos(1) == 3+IO_intValue(line,chunkPos,3)+dimPlex+1) then + call DMSetLabelValue(globalMesh,'material',j,IO_intValue(line,chunkPos,4),ierr) + CHKERRQ(ierr) + j = j + 1 + endif ! count all identifiers to allocate memory and do sanity check + endif + enddo + close (FILEUNIT) + endif + + if (worldsize > 1) then + call DMPlexDistribute(globalMesh,0,sf,geomMesh,ierr) + CHKERRQ(ierr) + else + call DMClone(globalMesh,geomMesh,ierr) + CHKERRQ(ierr) + endif + call DMDestroy(globalMesh,ierr); CHKERRQ(ierr) + + call DMGetStratumSize(geomMesh,'depth',dimPlex,mesh_Nelems,ierr) + CHKERRQ(ierr) + call DMGetStratumSize(geomMesh,'depth',0,mesh_Nnodes,ierr) + CHKERRQ(ierr) + mesh_NcpElems = mesh_Nelems + call mesh_FEM_mapNodesAndElems + + FE_Nips(FE_geomtype(1_pInt)) = FEM_Zoo_nQuadrature(dimPlex,integrationOrder) + mesh_maxNnodes = FE_Nnodes(1_pInt) + mesh_maxNips = FE_Nips(1_pInt) + call mesh_FEM_build_ipCoordinates(dimPlex,FEM_Zoo_QuadraturePoints(dimPlex,integrationOrder)%p) + call mesh_FEM_build_ipVolumes(dimPlex) + + allocate (mesh_element (4_pInt+mesh_maxNnodes,mesh_NcpElems)); mesh_element = 0_pInt + do j = 1, mesh_NcpElems + mesh_element( 1,j) = j + mesh_element( 2,j) = 1_pInt ! elem type + mesh_element( 3,j) = 1_pInt ! homogenization + call DMGetLabelValue(geomMesh,'material',j-1,mesh_element(4,j),ierr) + CHKERRQ(ierr) + end do + + if (usePingPong .and. (mesh_Nelems /= mesh_NcpElems)) & + call IO_error(600_pInt) ! ping-pong must be disabled when having non-DAMASK elements + if (debug_e < 1 .or. debug_e > mesh_NcpElems) & + call IO_error(602_pInt,ext_msg='element') ! selected element does not exist + if (debug_i < 1 .or. debug_i > FE_Nips(FE_geomtype(mesh_element(2_pInt,debug_e)))) & + call IO_error(602_pInt,ext_msg='IP') ! selected element does not have requested IP + + FEsolving_execElem = [ 1_pInt,mesh_NcpElems ] ! parallel loop bounds set to comprise all DAMASK elements + if (allocated(FEsolving_execIP)) deallocate(FEsolving_execIP) + allocate(FEsolving_execIP(2_pInt,mesh_NcpElems)); FEsolving_execIP = 1_pInt ! parallel loop bounds set to comprise from first IP... + forall (j = 1_pInt:mesh_NcpElems) FEsolving_execIP(2,j) = FE_Nips(FE_geomtype(mesh_element(2,j))) ! ...up to own IP count for each element + + if (allocated(calcMode)) deallocate(calcMode) + allocate(calcMode(mesh_maxNips,mesh_NcpElems)) + calcMode = .false. ! pretend to have collected what first call is asking (F = I) + calcMode(ip,mesh_FEasCP('elem',el)) = .true. ! first ip,el needs to be already pingponged to "calc" + +end subroutine mesh_init + +!-------------------------------------------------------------------------------------------------- +!> @brief Gives the FE to CP ID mapping by binary search through lookup array +!! valid questions (what) are 'elem', 'node' +!-------------------------------------------------------------------------------------------------- +integer(pInt) function mesh_FEasCP(what,myID) + use IO, only: & + IO_lc + + implicit none + character(len=*), intent(in) :: what + integer(pInt), intent(in) :: myID + + integer(pInt), dimension(:,:), pointer :: lookupMap + integer(pInt) :: lower,upper,center + + mesh_FEasCP = 0_pInt + select case(IO_lc(what(1:4))) + case('elem') + lookupMap => mesh_mapFEtoCPelem + case('node') + lookupMap => mesh_mapFEtoCPnode + case default + return + endselect + + lower = 1_pInt + upper = int(size(lookupMap,2_pInt),pInt) + + if (lookupMap(1_pInt,lower) == myID) then ! check at bounds QUESTION is it valid to extend bounds by 1 and just do binary search w/o init check at bounds? + mesh_FEasCP = lookupMap(2_pInt,lower) + return + elseif (lookupMap(1_pInt,upper) == myID) then + mesh_FEasCP = lookupMap(2_pInt,upper) + return + endif + + binarySearch: do while (upper-lower > 1_pInt) + center = (lower+upper)/2_pInt + if (lookupMap(1_pInt,center) < myID) then + lower = center + elseif (lookupMap(1_pInt,center) > myID) then + upper = center + else + mesh_FEasCP = lookupMap(2_pInt,center) + exit + endif + enddo binarySearch + +end function mesh_FEasCP + + +!-------------------------------------------------------------------------------------------------- +!> @brief Calculates cell center coordinates. +!-------------------------------------------------------------------------------------------------- +pure function mesh_cellCenterCoordinates(ip,el) + + implicit none + integer(pInt), intent(in) :: el, & !< element number + ip !< integration point number + real(pReal), dimension(3) :: mesh_cellCenterCoordinates !< x,y,z coordinates of the cell center of the requested IP cell + + end function mesh_cellCenterCoordinates + + +!-------------------------------------------------------------------------------------------------- +!> @brief Calculates IP volume. Allocates global array 'mesh_ipVolume' +!> @details The IP volume is calculated differently depending on the cell type. +!> 2D cells assume an element depth of one in order to calculate the volume. +!> For the hexahedral cell we subdivide the cell into subvolumes of pyramidal +!> shape with a cell face as basis and the central ip at the tip. This subvolume is +!> calculated as an average of four tetrahedals with three corners on the cell face +!> and one corner at the central ip. +!-------------------------------------------------------------------------------------------------- +subroutine mesh_FEM_build_ipVolumes(dimPlex) + use math, only: & + math_I3, & + math_det33 + + implicit none + PetscInt :: dimPlex + PetscReal :: vol + PetscReal, target :: cent(dimPlex), norm(dimPlex) + PetscReal, pointer :: pCent(:), pNorm(:) + PetscInt :: cellStart, cellEnd, cell + PetscErrorCode :: ierr + + if (.not. allocated(mesh_ipVolume)) then + allocate(mesh_ipVolume(mesh_maxNips,mesh_NcpElems)) + mesh_ipVolume = 0.0_pReal + endif + + call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr) + pCent => cent + pNorm => norm + do cell = cellStart, cellEnd-1 + call DMPlexComputeCellGeometryFVM(geomMesh,cell,vol,pCent,pNorm,ierr) + CHKERRQ(ierr) + mesh_ipVolume(:,cell+1) = vol/real(mesh_maxNips,pReal) + enddo + +end subroutine mesh_FEM_build_ipVolumes + + +!-------------------------------------------------------------------------------------------------- +!> @brief Calculates IP Coordinates. Allocates global array 'mesh_ipCoordinates' +! Called by all solvers in mesh_init in order to initialize the ip coordinates. +! Later on the current ip coordinates are directly prvided by the spectral solver and by Abaqus, +! so no need to use this subroutine anymore; Marc however only provides nodal displacements, +! so in this case the ip coordinates are always calculated on the basis of this subroutine. +! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! FOR THE MOMENT THIS SUBROUTINE ACTUALLY CALCULATES THE CELL CENTER AND NOT THE IP COORDINATES, +! AS THE IP IS NOT (ALWAYS) LOCATED IN THE CENTER OF THE IP VOLUME. +! HAS TO BE CHANGED IN A LATER VERSION. +! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!-------------------------------------------------------------------------------------------------- +subroutine mesh_FEM_build_ipCoordinates(dimPlex,qPoints) + + implicit none + PetscInt, intent(in) :: dimPlex + PetscReal, intent(in) :: qPoints(mesh_maxNips*dimPlex) + PetscReal, target :: v0(dimPlex), cellJ(dimPlex*dimPlex), invcellJ(dimPlex*dimPlex) + PetscReal, pointer :: pV0(:), pCellJ(:), pInvcellJ(:) + PetscReal :: detJ + PetscInt :: cellStart, cellEnd, cell, qPt, dirI, dirJ, qOffset + PetscErrorCode :: ierr + + if (.not. allocated(mesh_ipCoordinates)) then + allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems)) + mesh_ipCoordinates = 0.0_pReal + endif + + pV0 => v0 + pCellJ => cellJ + pInvcellJ => invcellJ + call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr) + do cell = cellStart, cellEnd-1 !< loop over all elements + call DMPlexComputeCellGeometryAffineFEM(geomMesh,cell,pV0,pCellJ,pInvcellJ,detJ,ierr) + CHKERRQ(ierr) + qOffset = 0 + do qPt = 1, mesh_maxNips + do dirI = 1, dimPlex + mesh_ipCoordinates(dirI,qPt,cell+1) = pV0(dirI) + do dirJ = 1, dimPlex + mesh_ipCoordinates(dirI,qPt,cell+1) = mesh_ipCoordinates(dirI,qPt,cell+1) + & + pCellJ((dirI-1)*dimPlex+dirJ)*(qPoints(qOffset+dirJ) + 1.0) + enddo + enddo + qOffset = qOffset + dimPlex + enddo + enddo + +end subroutine mesh_FEM_build_ipCoordinates + + +!-------------------------------------------------------------------------------------------------- +!> @brief fake map node from FE ID to internal (consecutive) representation for node and element +!! Allocates global array 'mesh_mapFEtoCPnode' and 'mesh_mapFEtoCPelem' +!-------------------------------------------------------------------------------------------------- +subroutine mesh_FEM_mapNodesAndElems + use math, only: & + math_range + + implicit none + allocate (mesh_mapFEtoCPnode(2_pInt,mesh_Nnodes), source = 0_pInt) + allocate (mesh_mapFEtoCPelem(2_pInt,mesh_NcpElems), source = 0_pInt) + + mesh_mapFEtoCPnode = spread(math_range(mesh_Nnodes),1,2) + mesh_mapFEtoCPelem = spread(math_range(mesh_NcpElems),1,2) + +end subroutine mesh_FEM_mapNodesAndElems + + +end module mesh From 08d6cb242f29c01e0f488648b97eb003a2dc7eab Mon Sep 17 00:00:00 2001 From: Philip Eisenlohr Date: Fri, 17 Aug 2018 15:42:35 -0400 Subject: [PATCH 30/88] adopted new name for covera_ratio: c/a --- examples/SpectralMethod/EshelbyInclusion/material.config | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/SpectralMethod/EshelbyInclusion/material.config b/examples/SpectralMethod/EshelbyInclusion/material.config index 83045938d..e002584b0 100644 --- a/examples/SpectralMethod/EshelbyInclusion/material.config +++ b/examples/SpectralMethod/EshelbyInclusion/material.config @@ -38,7 +38,7 @@ plasticity none [Ti matrix] lattice_structure hex -covera_ratio 1.587 +c/a 1.587 plasticity none {config/elastic_Ti.config} {config/thermal.config} @@ -65,7 +65,7 @@ plasticity none [Ti inclusion] lattice_structure hex -covera_ratio 1.587 +c/a 1.587 plasticity none {config/elastic_Ti.config} {config/thermal.config} From c03ea8f5c7e93c2cbd7849d0eb0e48332c207e4e Mon Sep 17 00:00:00 2001 From: Philip Eisenlohr Date: Fri, 17 Aug 2018 15:43:09 -0400 Subject: [PATCH 31/88] added forgotten C66(2,2) read-in from parameter database --- src/lattice.f90 | 1 + 1 file changed, 1 insertion(+) diff --git a/src/lattice.f90 b/src/lattice.f90 index 2b7fe5774..ca1cd597a 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -1396,6 +1396,7 @@ subroutine lattice_init lattice_C66(1,1,p) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal) lattice_C66(1,2,p) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal) lattice_C66(1,3,p) = config_phase(p)%getFloat('c13',defaultVal=0.0_pReal) + lattice_C66(2,2,p) = config_phase(p)%getFloat('c22',defaultVal=0.0_pReal) lattice_C66(2,3,p) = config_phase(p)%getFloat('c23',defaultVal=0.0_pReal) lattice_C66(3,3,p) = config_phase(p)%getFloat('c33',defaultVal=0.0_pReal) lattice_C66(4,4,p) = config_phase(p)%getFloat('c44',defaultVal=0.0_pReal) From 0d8f17cbe61b4f3367a88da335d44864f67692fc Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 18 Aug 2018 14:05:57 +0200 Subject: [PATCH 32/88] adjusting to PETSc 3.9.x --- src/FEM_mech.f90 | 288 +++--------------------------------------- src/FEM_utilities.f90 | 25 +--- 2 files changed, 23 insertions(+), 290 deletions(-) diff --git a/src/FEM_mech.f90 b/src/FEM_mech.f90 index 6cf47980e..bc829b436 100644 --- a/src/FEM_mech.f90 +++ b/src/FEM_mech.f90 @@ -5,6 +5,10 @@ !> @brief FEM PETSc solver !-------------------------------------------------------------------------------------------------- module FEM_mech +#include + +use PETScdmda +use PETScsnes use prec, only: & pInt, & pReal @@ -23,7 +27,6 @@ module FEM_mech implicit none private -#include !-------------------------------------------------------------------------------------------------- ! derived types @@ -40,7 +43,7 @@ module FEM_mech SNES, private :: mech_snes Vec, private :: solution, solution_rate, solution_local PetscInt, private :: dimPlex, cellDof, nQuadrature, nBasis - PetscReal, allocatable, target, private :: qPoints(:), qWeights(:) + PetscReal, allocatable, target,dimension(:), private :: qPoints, qWeights MatNullSpace, private :: matnull !-------------------------------------------------------------------------------------------------- @@ -55,32 +58,11 @@ module FEM_mech FEM_mech_init, & FEM_mech_solution ,& FEM_mech_forward, & - FEM_mech_output, & FEM_mech_destroy external :: & - MPI_abort, & MPI_Allreduce, & - VecCopy, & - VecSet, & - VecISSet, & - VecScale, & - VecWAXPY, & - VecAXPY, & - VecGetSize, & - VecAssemblyBegin, & - VecAssemblyEnd, & - VecView, & - VecDestroy, & - MatSetOption, & - MatSetLocalToGlobalMapping, & - MatSetNearNullSpace, & - MatZeroEntries, & MatZeroRowsColumnsLocalIS, & - MatAssemblyBegin, & - MatAssemblyEnd, & - MatScale, & - MatNullSpaceCreateRigidBody, & PetscQuadratureCreate, & PetscFECreateDefault, & PetscFESetQuadrature, & @@ -92,39 +74,14 @@ module FEM_mech PetscDSGetTotalDimension, & PetscDSGetDiscretization, & PetscDualSpaceGetFunctional, & - DMClone, & - DMCreateGlobalVector, & - DMGetDS, & - DMGetDimension, & - DMGetDefaultSection, & - DMGetDefaultGlobalSection, & - DMGetLocalToGlobalMapping, & - DMGetLocalVector, & DMGetLabelSize, & DMPlexCopyCoordinates, & DMPlexGetHeightStratum, & DMPlexGetDepthStratum, & - DMLocalToGlobalBegin, & - DMLocalToGlobalEnd, & - DMGlobalToLocalBegin, & - DMGlobalToLocalEnd, & - DMRestoreLocalVector, & DMSNESSetFunctionLocal, & DMSNESSetJacobianLocal, & - SNESCreate, & SNESSetOptionsPrefix, & - SNESSetDM, & - SNESSetMaxLinearSolveFailures, & SNESSetConvergenceTest, & - SNESSetTolerances, & - SNESSetFromOptions, & - SNESGetDM, & - SNESGetConvergedReason, & - SNESGetIterationNumber, & - SNESSolve, & - SNESDestroy, & - PetscViewerHDF5PushGroup, & - PetscViewerHDF5PopGroup, & PetscObjectSetName contains @@ -177,12 +134,10 @@ subroutine FEM_mech_init(fieldBC) PetscInt :: cellStart, cellEnd, cell, basis character(len=7) :: prefix = 'mechFE_' PetscErrorCode :: ierr - - if (worldrank == 0) then - write(6,'(/,a)') ' <<<+- FEM_mech init -+>>>' - write(6,'(a15,a)') ' Current time: ',IO_timeStamp() + + write(6,'(/,a)') ' <<<+- FEM_mech init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - endif !-------------------------------------------------------------------------------------------------- ! Setup FEM mech mesh @@ -248,13 +203,13 @@ subroutine FEM_mech_init(fieldBC) call ISRestoreIndicesF90(bcPoint,pBcPoint,ierr); CHKERRQ(ierr) call ISDestroy(bcPoint,ierr); CHKERRQ(ierr) else - call ISCreateGeneral(PETSC_COMM_WORLD,0,0,PETSC_COPY_VALUES,bcPoints(numBC),ierr) + call ISCreateGeneral(PETSC_COMM_WORLD,0,[0],PETSC_COPY_VALUES,bcPoints(numBC),ierr) CHKERRQ(ierr) endif endif enddo; enddo call DMPlexCreateSection(mech_mesh,dimPlex,1,pNumComp,pNumDof, & - numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_OBJECT, & + numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_VEC, & section,ierr) CHKERRQ(ierr) call DMSetDefaultSection(mech_mesh,section,ierr); CHKERRQ(ierr) @@ -270,12 +225,12 @@ subroutine FEM_mech_init(fieldBC) call DMCreateGlobalVector(mech_mesh,solution ,ierr); CHKERRQ(ierr) !< locally owned displacement Dofs call DMCreateGlobalVector(mech_mesh,solution_rate ,ierr); CHKERRQ(ierr) !< locally owned velocity Dofs to guess solution at next load step call DMCreateLocalVector (mech_mesh,solution_local ,ierr); CHKERRQ(ierr) !< locally owned velocity Dofs to guess solution at next load step - call DMSNESSetFunctionLocal(mech_mesh,FEM_mech_formResidual,PETSC_NULL_OBJECT,ierr) !< function to evaluate residual forces + call DMSNESSetFunctionLocal(mech_mesh,FEM_mech_formResidual,PETSC_NULL_VEC,ierr) !< function to evaluate residual forces CHKERRQ(ierr) - call DMSNESSetJacobianLocal(mech_mesh,FEM_mech_formJacobian,PETSC_NULL_OBJECT,ierr) !< function to evaluate stiffness matrix + call DMSNESSetJacobianLocal(mech_mesh,FEM_mech_formJacobian,PETSC_NULL_VEC,ierr) !< function to evaluate stiffness matrix CHKERRQ(ierr) call SNESSetMaxLinearSolveFailures(mech_snes, huge(1), ierr); CHKERRQ(ierr) !< ignore linear solve failures - call SNESSetConvergenceTest(mech_snes,FEM_mech_converged,PETSC_NULL_OBJECT,PETSC_NULL_FUNCTION,ierr) + call SNESSetConvergenceTest(mech_snes,FEM_mech_converged,PETSC_NULL_VEC,PETSC_NULL_FUNCTION,ierr) CHKERRQ(ierr) call SNESSetTolerances(mech_snes,1.0,0.0,0.0,itmax,itmax,ierr) CHKERRQ(ierr) @@ -357,7 +312,7 @@ type(tSolutionState) function FEM_mech_solution( & params%timeincOld = timeinc_old params%fieldBC = fieldBC - call SNESSolve(mech_snes,PETSC_NULL_OBJECT,solution,ierr); CHKERRQ(ierr) ! solve mech_snes based on solution guess (result in solution) + call SNESSolve(mech_snes,PETSC_NULL_VEC,solution,ierr); CHKERRQ(ierr) ! solve mech_snes based on solution guess (result in solution) call SNESGetConvergedReason(mech_snes,reason,ierr); CHKERRQ(ierr) ! solution converged? terminallyIll = .false. @@ -370,10 +325,8 @@ type(tSolutionState) function FEM_mech_solution( & CHKERRQ(ierr) endif - if (worldrank == 0) then - write(6,'(/,a)') ' ===========================================================================' - flush(6) - endif + write(6,'(/,a)') ' ===========================================================================' + flush(6) end function FEM_mech_solution @@ -765,215 +718,6 @@ subroutine FEM_mech_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dumm end subroutine FEM_mech_converged -!-------------------------------------------------------------------------------------------------- -!> @brief output routine -!-------------------------------------------------------------------------------------------------- -subroutine FEM_mech_output(inc,fieldBC) - use material, only: & - material_Nhomogenization, & - material_Ncrystallite, & - material_Nphase, & - homogenization_maxNgrains, & - homogenization_name, & - crystallite_name, & - phase_name - use homogenization, only: & - homogOutput, & - crystalliteOutput, & - phaseOutput - use numerics, only: & - integrationOrder - use FEM_utilities, only: & - resUnit, & - coordinatesVec, & - homogenizationResultsVec, & - crystalliteResultsVec, & - phaseResultsVec - - implicit none - integer(pInt), intent(in) :: inc - type(tFieldBC),intent(in) :: fieldBC - DM :: dm_local - PetscDS :: prob - Vec :: localVec - PetscScalar, dimension(:), pointer :: x_scal, coordinates, results - PetscSection :: section - PetscReal, pointer :: basisField(:), basisFieldDer(:) - PetscInt :: nodeStart, nodeEnd, node - PetscInt :: faceStart, faceEnd, face - PetscInt :: cellStart, cellEnd, cell - PetscInt :: field, qPt, qOffset, fOffset, dim, gType, cSize - PetscInt :: homog, cryst, grain, phase, res, resSize - PetscErrorCode :: ierr - character(len=1024) :: resultPartition, incPartition, homogPartition, & - crystPartition, phasePartition, & - grainStr - integer(pInt) :: ctr - - write(incPartition,'(a11,i0)') '/Increment_',inc - call PetscViewerHDF5PushGroup(resUnit, trim(incPartition), ierr); CHKERRQ(ierr) - call SNESGetDM(mech_snes,dm_local,ierr); CHKERRQ(ierr) !< retrieve mesh info from mech_snes into dm_local - call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr) !< retrieve discretization from mesh and store in prob - call DMGetDefaultSection(dm_local,section,ierr); CHKERRQ(ierr) !< retrieve section (degrees of freedom) - call DMGetLocalVector(dm_local,localVec,ierr); CHKERRQ(ierr) !< retrieve local vector - call VecCopy(solution_local,localVec,ierr); CHKERRQ(ierr) - - call VecGetArrayF90(coordinatesVec, coordinates, ierr); CHKERRQ(ierr) - ctr = 1_pInt - select case (integrationOrder) - case(1_pInt) !< first order quadrature - call DMPlexGetDepthStratum(dm_local,0,nodeStart,nodeEnd,ierr); CHKERRQ(ierr) !< get index range of entities at dimension 0 (i.e., all nodes) - do node = nodeStart, nodeEnd-1 !< loop over all nodes in mesh - call DMPlexVecGetClosure(dm_local,section,localVec,node,x_scal,ierr) !< x_scal = localVec (i.e. solution) at node - CHKERRQ(ierr) - do dim = 1, dimPlex - coordinates(ctr) = x_scal(dim); ctr = ctr + 1_pInt !< coordinates of node - enddo - call DMPlexVecRestoreClosure(dm_local,section,localVec,node,x_scal,ierr) !< disassociate x_scal pointer - CHKERRQ(ierr) - enddo - case(2_pInt) !< second order quadrature - call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr) !< get index range of highest dimension object (i.e. cells of mesh) TODO 3D assumption!! - CHKERRQ(ierr) - do cell = cellStart, cellEnd-1 !< loop over all elements - call DMPlexVecGetClosure(dm_local,section,localVec,cell,x_scal,ierr) - CHKERRQ(ierr) - do dim = 1, dimPlex - coordinates(ctr) = sum(x_scal(dim:cellDof:dimPlex))/real(nBasis) !< coordinates of cell center - ctr = ctr + 1_pInt - enddo - call DMPlexVecRestoreClosure(dm_local,section,localVec,cell,x_scal,ierr) - CHKERRQ(ierr) - enddo - call DMPlexGetDepthStratum(dm_local,0,nodeStart,nodeEnd,ierr) !< get index range of entities at dimension 0 (i.e., all nodes) - CHKERRQ(ierr) - do node = nodeStart, nodeEnd-1 !< loop over all nodes - call DMPlexVecGetClosure(dm_local,section,localVec,node,x_scal,ierr) - CHKERRQ(ierr) - do dim = 1, dimPlex - coordinates(ctr) = x_scal(dim) !< coordinates of cell corners - ctr = ctr + 1_pInt - enddo - call DMPlexVecRestoreClosure(dm_local,section,localVec,node,x_scal,ierr) - CHKERRQ(ierr) - enddo - do gType = 1, dimPlex-1 - call DMPlexGetHeightStratum(dm_local,gType,faceStart,faceEnd,ierr) !< get index range of entities at dimension N-1 (i.e., all faces) - CHKERRQ(ierr) - do face = faceStart, faceEnd-1 !< loop over all elements - call DMPlexVecGetClosure(dm_local,section,localVec,face,x_scal,ierr) - CHKERRQ(ierr) - cSize = size(x_scal) - do dim = 1, dimPlex - coordinates(ctr) = sum(x_scal(dim:cSize:dimPlex))/real(cSize/dimPlex) !< coordinates of edge/face centers TODO quadratic element assumption used here! - ctr = ctr + 1_pInt - enddo - call DMPlexVecRestoreClosure(dm_local,section,localVec,face,x_scal,ierr) - CHKERRQ(ierr) - enddo - enddo - case default - call DMPlexGetHeightStratum(dm_local,0,cellStart,cellEnd,ierr) !< get index range of elements (mesh cells) - CHKERRQ(ierr) - do cell = cellStart, cellEnd-1 !< loop over all elements - call DMPlexVecGetClosure(dm_local, & !< mesh - section, & !< distribution of DoF on mesh - localVec, & !< overall solution vector (i.e. all DoFs)... - cell, & !< ...at this cell - x_scal, & !< store all DoFs of closure (faces, edges, nodes if present) into x_scal - ierr) !< --> get coordinates of closure entities with DoFs - CHKERRQ(ierr) - qOffset = 0 - do qPt = 1, nQuadrature !< loop over each quad point in cell - fOffset = 0 - do field = 0, dimPlex-1 !< loop over each solution field (e.g., x,y,z coordinates) - call PetscDSGetTabulation(prob,field,basisField,basisFieldDer,ierr) !< retrieve shape function at each quadrature point for field - CHKERRQ(ierr) - coordinates(ctr) = real(sum(basisField(qOffset+1:qOffset+nBasis)* & - x_scal(fOffset+1:fOffset+nBasis)), pReal) !< interpolate field value (in x_scal) to quad points - ctr = ctr + 1_pInt - fOffset = fOffset + nBasis !< wind forward by one field - enddo - qOffset = qOffset + nBasis !< wind forward by one quad point - enddo - call DMPlexVecRestoreClosure(dm_local,section,localVec,cell,x_scal,ierr) - CHKERRQ(ierr) - enddo - end select - call VecRestoreArrayF90(coordinatesVec, coordinates, ierr); CHKERRQ(ierr) - call VecAssemblyBegin(coordinatesVec, ierr); CHKERRQ(ierr) - call VecAssemblyEnd (coordinatesVec, ierr); CHKERRQ(ierr) - call VecView(coordinatesVec, resUnit, ierr); CHKERRQ(ierr) - call DMRestoreLocalVector(dm_local,localVec,ierr); CHKERRQ(ierr) - - do homog = 1, material_Nhomogenization - call VecGetSize(homogenizationResultsVec(homog),resSize,ierr) - if (resSize > 0) then - homogPartition = trim(incPartition)//'/Homog_'//trim(homogenization_name(homog)) - call PetscViewerHDF5PushGroup(resUnit, homogPartition, ierr) - CHKERRQ(ierr) - do res = 1, homogOutput(homog)%sizeResults - write(resultPartition,'(a12,i0)') 'homogResult_',res - call PetscObjectSetName(homogenizationResultsVec(homog),trim(resultPartition),ierr) - CHKERRQ(ierr) - call VecGetArrayF90(homogenizationResultsVec(homog),results,ierr);CHKERRQ(ierr) - results = homogOutput(homog)%output(res,:) - call VecRestoreArrayF90(homogenizationResultsVec(homog), results, ierr) - CHKERRQ(ierr) - call VecAssemblyBegin(homogenizationResultsVec(homog), ierr); CHKERRQ(ierr) - call VecAssemblyEnd (homogenizationResultsVec(homog), ierr); CHKERRQ(ierr) - call VecView(homogenizationResultsVec(homog), resUnit, ierr); CHKERRQ(ierr) - enddo - call PetscViewerHDF5PopGroup(resUnit, ierr); CHKERRQ(ierr) - endif - enddo - do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains - call VecGetSize(crystalliteResultsVec(cryst,grain),resSize,ierr) - if (resSize > 0) then - write(grainStr,'(a,i0)') 'Grain',grain - crystPartition = trim(incPartition)//'/Crystallite_'//trim(crystallite_name(cryst))//'_'//trim(grainStr) - call PetscViewerHDF5PushGroup(resUnit, crystPartition, ierr) - CHKERRQ(ierr) - do res = 1, crystalliteOutput(cryst,grain)%sizeResults - write(resultPartition,'(a18,i0)') 'crystalliteResult_',res - call PetscObjectSetName(crystalliteResultsVec(cryst,grain),trim(resultPartition),ierr) - CHKERRQ(ierr) - call VecGetArrayF90(crystalliteResultsVec(cryst,grain),results,ierr) - CHKERRQ(ierr) - results = crystalliteOutput(cryst,grain)%output(res,:) - call VecRestoreArrayF90(crystalliteResultsVec(cryst,grain), results, ierr) - CHKERRQ(ierr) - call VecAssemblyBegin(crystalliteResultsVec(cryst,grain), ierr);CHKERRQ(ierr) - call VecAssemblyEnd (crystalliteResultsVec(cryst,grain), ierr);CHKERRQ(ierr) - call VecView(crystalliteResultsVec(cryst,grain), resUnit, ierr);CHKERRQ(ierr) - enddo - call PetscViewerHDF5PopGroup(resUnit, ierr); CHKERRQ(ierr) - endif - enddo; enddo - do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains - call VecGetSize(phaseResultsVec(phase,grain),resSize,ierr) - if (resSize > 0) then - write(grainStr,'(a,i0)') 'Grain',grain - phasePartition = trim(incPartition)//'/Phase_'//trim(phase_name(phase))//'_'//trim(grainStr) - call PetscViewerHDF5PushGroup(resUnit, phasePartition, ierr) - CHKERRQ(ierr) - do res = 1, phaseOutput(phase,grain)%sizeResults - write(resultPartition,'(a12,i0)') 'phaseResult_',res - call PetscObjectSetName(phaseResultsVec(phase,grain),trim(resultPartition),ierr) - CHKERRQ(ierr) - call VecGetArrayF90(phaseResultsVec(phase,grain),results,ierr);CHKERRQ(ierr) - results = phaseOutput(phase,grain)%output(res,:) - call VecRestoreArrayF90(phaseResultsVec(phase,grain), results, ierr) - CHKERRQ(ierr) - call VecAssemblyBegin(phaseResultsVec(phase,grain), ierr); CHKERRQ(ierr) - call VecAssemblyEnd (phaseResultsVec(phase,grain), ierr); CHKERRQ(ierr) - call VecView(phaseResultsVec(phase,grain), resUnit, ierr); CHKERRQ(ierr) - enddo - call PetscViewerHDF5PopGroup(resUnit, ierr); CHKERRQ(ierr) - endif - enddo; enddo - -end subroutine FEM_mech_output !-------------------------------------------------------------------------------------------------- !> @brief destroy routine diff --git a/src/FEM_utilities.f90 b/src/FEM_utilities.f90 index e16047da6..1b1c33b3a 100644 --- a/src/FEM_utilities.f90 +++ b/src/FEM_utilities.f90 @@ -3,8 +3,7 @@ !> @brief Utilities used by the FEM solver !-------------------------------------------------------------------------------------------------- module FEM_utilities -#include -#include +#include use prec, only: pReal, pInt use PETScdmda @@ -12,7 +11,6 @@ use PETScis implicit none private -#include !-------------------------------------------------------------------------------------------------- ! logical, public :: cutBack = .false. !< cut back of BVP solver in case convergence is not achieved or a material point is terminally ill @@ -187,14 +185,9 @@ subroutine utilities_init() use mesh, only: & mesh_NcpElemsGlobal, & mesh_maxNips, & - geomMesh, & - mesh_element + geomMesh use material, only: & - homogenization_Ngrains, & - homogenization_maxNgrains, & - material_homog, & - material_phase, & - microstructure_crystallite + material_homog implicit none @@ -204,17 +197,13 @@ subroutine utilities_init() PetscInt, dimension(:), pointer :: points PetscInt, allocatable :: nEntities(:), nOutputCells(:), nOutputNodes(:), mappingCells(:) PetscInt :: cellStart, cellEnd, cell, ip, dim, ctr, qPt - PetscInt :: homog, cryst, grain, phase PetscInt, allocatable :: connectivity(:,:) Vec :: connectivityVec - PetscScalar, dimension(:), pointer :: results PetscErrorCode :: ierr - if (worldrank == 0) then - write(6,'(/,a)') ' <<<+- DAMASK_FEM_utilities init -+>>>' - write(6,'(a15,a)') ' Current time: ',IO_timeStamp() + write(6,'(/,a)') ' <<<+- DAMASK_FEM_utilities init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - endif !-------------------------------------------------------------------------------------------------- ! set debugging parameters @@ -738,8 +727,8 @@ end subroutine utilities_indexActiveSet !> @brief cleans up !-------------------------------------------------------------------------------------------------- subroutine utilities_destroy() - use material, only: & - homogenization_Ngrains + !use material, only: & + ! homogenization_Ngrains !implicit none !PetscInt :: homog, cryst, grain, phase From f7c20d74afaadb23d5d3e46a6a650b18d662c634 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 18 Aug 2018 15:58:42 +0200 Subject: [PATCH 33/88] compiles now, but most likely does not work --- src/CMakeLists.txt | 6 +- src/DAMASK_FEM.f90 | 837 ++++++++++++++++++++++----------------------- src/FEM_mech.f90 | 9 +- 3 files changed, 423 insertions(+), 429 deletions(-) diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index caaf0b893..43381532b 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -175,20 +175,24 @@ if (PROJECT_NAME STREQUAL "DAMASK_spectral") "spectral_mech_Basic.f90") add_dependencies(SPECTRAL_SOLVER SPECTRAL_UTILITIES) list(APPEND OBJECTFILES $) + if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY") add_executable(DAMASK_spectral "DAMASK_spectral.f90" ${OBJECTFILES}) else() add_library(DAMASK_spectral OBJECT "DAMASK_spectral.f90") endif() + add_dependencies(DAMASK_spectral SPECTRAL_SOLVER) elseif (PROJECT_NAME STREQUAL "DAMASK_FEM") add_library(FEM_UTILITIES OBJECT "FEM_utilities.f90") add_dependencies(FEM_UTILITIES DAMASK_CPFE) + list(APPEND OBJECTFILES $) add_library(FEM_SOLVER OBJECT "FEM_mech.f90") add_dependencies(FEM_SOLVER FEM_UTILITIES) + list(APPEND OBJECTFILES $) - add_executable(DAMASK_FEM "DAMASK_FEM.f90") + add_executable(DAMASK_FEM "DAMASK_FEM.f90" ${OBJECTFILES}) add_dependencies(DAMASK_FEM FEM_SOLVER) endif() diff --git a/src/DAMASK_FEM.f90 b/src/DAMASK_FEM.f90 index 60134f861..b0f6e5d97 100644 --- a/src/DAMASK_FEM.f90 +++ b/src/DAMASK_FEM.f90 @@ -2,30 +2,20 @@ !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH -!> @brief Driver controlling inner and outer load case looping of the various FEM solvers +!> @brief Driver controlling inner and outer load case looping of the FEM solver !> @details doing cutbacking, forwarding in case of restart, reporting statistics, writing !> results !-------------------------------------------------------------------------------------------------- -program DAMASK_FEM -#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800 - use, intrinsic :: iso_fortran_env, only: & - compiler_version, & - compiler_options -#endif -#include - use PETScsys +program DAMASK_FEM + use, intrinsic :: & + iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment) use prec, only: & pInt, & - pLongInt, & pReal, & - tol_math_check, & - dNeq - use system_routines, only: & - getCWD + tol_math_check use DAMASK_interface, only: & DAMASK_interface_init, & loadCaseFile, & - geometryFile, & getSolverJobName, & appendToOutFile use IO, only: & @@ -47,110 +37,120 @@ program DAMASK_FEM debug_spectral, & debug_levelBasic use math ! need to include the whole module for FFTW - use mesh, only: & - grid, & - geomSize use CPFEM2, only: & CPFEM_initAll use FEsolving, only: & restartWrite, & restartInc use numerics, only: & - worldrank, & - worldsize, & - stagItMax, & maxCutBack, & - spectral_solver, & - continueCalculation - use homogenization, only: & - materialpoint_sizeResults, & - materialpoint_results, & - materialpoint_postResults - use material, only: & - thermal_type, & - damage_type, & - THERMAL_conduction_ID, & - DAMAGE_nonlocal_ID - use FEM_utilities + stagItMax, & + worldrank + use mesh, only: & + mesh_Nboundaries, & + mesh_boundaries, & + geomMesh + use FEM_Utilities, only: & + utilities_init, & + tSolutionState, & + tLoadCase, & + cutBack, & + maxFields, & + nActiveFields, & + FIELD_MECH_ID, & + FIELD_THERMAL_ID, & + FIELD_DAMAGE_ID, & + FIELD_SOLUTE_ID, & + FIELD_MGTWIN_ID, & + COMPONENT_MECH_X_ID, & + COMPONENT_MECH_Y_ID, & + COMPONENT_MECH_Z_ID, & + COMPONENT_THERMAL_T_ID, & + COMPONENT_DAMAGE_PHI_ID, & + COMPONENT_SOLUTE_CV_ID, & + COMPONENT_SOLUTE_CVPOT_ID, & + COMPONENT_SOLUTE_CH_ID, & + COMPONENT_SOLUTE_CHPOT_ID, & + COMPONENT_SOLUTE_CVaH_ID, & + COMPONENT_SOLUTE_CVaHPOT_ID, & + COMPONENT_MGTWIN_PHI_ID, & + FIELD_MECH_label, & + FIELD_THERMAL_label, & + FIELD_DAMAGE_label, & + FIELD_SOLUTE_label, & + FIELD_MGTWIN_label use FEM_mech - + implicit none +#include !-------------------------------------------------------------------------------------------------- ! variables related to information from load case and geom file - real(pReal), dimension(9) :: temp_valueVector = 0.0_pReal !< temporarily from loadcase file when reading in tensors (initialize to 0.0) - logical, dimension(9) :: temp_maskVector = .false. !< temporarily from loadcase file when reading in tensors - integer(pInt), parameter :: FILEUNIT = 234_pInt !< file unit, DAMASK IO does not support newunit feature - integer(pInt), allocatable, dimension(:) :: chunkPos - + integer(pInt), parameter :: FILEUNIT = 234_pInt !< file unit, DAMASK IO does not support newunit feature + integer(pInt), allocatable, dimension(:) :: chunkPos ! this is longer than needed for geometry parsing + integer(pInt) :: & - N_t = 0_pInt, & !< # of time indicators found in load case file - N_n = 0_pInt, & !< # of increment specifiers found in load case file N_def = 0_pInt !< # of rate of deformation specifiers found in load case file character(len=65536) :: & line !-------------------------------------------------------------------------------------------------- ! loop variables, convergence etc. - real(pReal), dimension(3,3), parameter :: & - ones = 1.0_pReal, & - zeros = 0.0_pReal + integer(pInt), parameter :: & subStepFactor = 2_pInt !< for each substep, divide the last time increment by 2.0 real(pReal) :: & time = 0.0_pReal, & !< elapsed time time0 = 0.0_pReal, & !< begin of interval - timeinc = 1.0_pReal, & !< current time interval + timeinc = 0.0_pReal, & !< current time interval timeIncOld = 0.0_pReal, & !< previous time interval remainingLoadCaseTime = 0.0_pReal !< remaining time of current load case logical :: & - guess, & !< guess along former trajectory - stagIterate + guess !< guess along former trajectory integer(pInt) :: & - i, j, k, l, field, & + i, & errorID, & cutBackLevel = 0_pInt, & !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$ stepFraction = 0_pInt !< fraction of current time interval integer(pInt) :: & currentLoadcase = 0_pInt, & !< current load case + currentFace = 0_pInt, & inc, & !< current increment in current load case - totalIncsCounter = 0_pInt, & !< total # of increments - convergedCounter = 0_pInt, & !< # of converged increments - notConvergedCounter = 0_pInt, & !< # of non-converged increments - resUnit = 0_pInt, & !< file unit for results writing + totalIncsCounter = 0_pInt, & !< total No. of increments + convergedCounter = 0_pInt, & !< No. of converged increments + notConvergedCounter = 0_pInt, & !< No. of non-converged increments statUnit = 0_pInt, & !< file unit for statistics output - lastRestartWritten = 0_pInt, & !< total increment # at which last restart information was written - stagIter + lastRestartWritten = 0_pInt !< total increment No. at which last restart information was written + integer(pInt) :: & + stagIter, & + component + logical :: & + stagIterate character(len=6) :: loadcase_string - character(len=1024) :: & - incInfo, & !< string parsed to solution with information about current load case - workingDir + character(len=1024) :: incInfo !< string parsed to solution with information about current load case type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases type(tSolutionState), allocatable, dimension(:) :: solres - integer(MPI_OFFSET_KIND) :: fileOffset - integer(MPI_OFFSET_KIND), dimension(:), allocatable :: outputSize - integer(pInt), parameter :: maxByteOut = 2147483647-4096 !< limit of one file output write https://trac.mpich.org/projects/mpich/ticket/1742 - integer(pInt), parameter :: maxRealOut = maxByteOut/pReal - integer(pLongInt), dimension(2) :: outputIndex - integer :: ierr + PetscInt :: faceSet, currentFaceSet + PetscInt :: field, dimPlex + PetscErrorCode :: ierr external :: & + MPI_abort, & + DMGetDimension, & + DMGetLabelSize, & + DMGetLabelIdIS, & + ISDestroy, & quit - - !-------------------------------------------------------------------------------------------------- ! init DAMASK (all modules) call CPFEM_initAll(el = 1_pInt, ip = 1_pInt) - write(6,'(/,a)') ' <<<+- DAMASK_spectral init -+>>>' - write(6,'(/,a,/)') ' Roters et al., Computational Materials Science, 2018' - write(6,'(a15,a)') ' Current time: ',IO_timeStamp() + write(6,'(/,a)') ' <<<+- DAMASK_FEM init -+>>>' + write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - -!-------------------------------------------------------------------------------------------------- -! initialize field solver information + +! reading basic information from load case file and allocate data structure containing load cases + call DMGetDimension(geomMesh,dimPlex,ierr)! CHKERRQ(ierr) !< dimension of mesh (2D or 3D) nActiveFields = 1 - if (any(thermal_type == THERMAL_conduction_ID )) nActiveFields = nActiveFields + 1 - if (any(damage_type == DAMAGE_nonlocal_ID )) nActiveFields = nActiveFields + 1 allocate(solres(nActiveFields)) !-------------------------------------------------------------------------------------------------- @@ -162,37 +162,36 @@ program DAMASK_FEM if (trim(line) == IO_EOF) exit if (IO_isBlank(line)) cycle ! skip empty lines chunkPos = IO_stringPos(line) - do i = 1_pInt, chunkPos(1) ! reading compulsory parameters for loadcase + do i = 1_pInt, chunkPos(1) ! reading compulsory parameters for loadcase select case (IO_lc(IO_stringValue(line,chunkPos,i))) - case('l','velocitygrad','velgrad','velocitygradient','fdot','dotf','f') + case('$loadcase') N_def = N_def + 1_pInt - case('t','time','delta') - N_t = N_t + 1_pInt - case('n','incs','increments','steps','logincs','logincrements','logsteps') - N_n = N_n + 1_pInt end select enddo ! count all identifiers to allocate memory and do sanity check enddo - if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1_pInt) & ! sanity check - call IO_error(error_ID=837_pInt,ext_msg = trim(loadCaseFile)) ! error message for incomplete loadcase - allocate (loadCases(N_n)) ! array of load cases - loadCases%stress%myType='stress' + allocate (loadCases(N_def)) - do i = 1, size(loadCases) - allocate(loadCases(i)%ID(nActiveFields)) + do i = 1, size(loadCases) + allocate(loadCases(i)%fieldBC(nActiveFields)) field = 1 - loadCases(i)%ID(field) = FIELD_MECH_ID ! mechanical active by default - thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then - field = field + 1 - loadCases(i)%ID(field) = FIELD_THERMAL_ID - endif thermalActive - damageActive: if (any(damage_type == DAMAGE_nonlocal_ID)) then - field = field + 1 - loadCases(i)%ID(field) = FIELD_DAMAGE_ID - endif damageActive + loadCases(i)%fieldBC(field)%ID = FIELD_MECH_ID enddo + do i = 1, size(loadCases) + do field = 1, nActiveFields + select case (loadCases(i)%fieldBC(field)%ID) + case(FIELD_MECH_ID) + loadCases(i)%fieldBC(field)%nComponents = dimPlex !< X, Y (, Z) displacements + allocate(loadCases(i)%fieldBC(field)%componentBC(loadCases(i)%fieldBC(field)%nComponents)) + end select + do component = 1, loadCases(i)%fieldBC(field)%nComponents + allocate(loadCases(i)%fieldBC(field)%componentBC(component)%Value(mesh_Nboundaries), source = 0.0_pReal) + allocate(loadCases(i)%fieldBC(field)%componentBC(component)%Mask (mesh_Nboundaries), source = .false.) + enddo + enddo + enddo + !-------------------------------------------------------------------------------------------------- ! reading the load case and assign values to the allocated data structure rewind(FILEUNIT) @@ -200,39 +199,20 @@ program DAMASK_FEM line = IO_read(FILEUNIT) if (trim(line) == IO_EOF) exit if (IO_isBlank(line)) cycle ! skip empty lines - currentLoadCase = currentLoadCase + 1_pInt chunkPos = IO_stringPos(line) do i = 1_pInt, chunkPos(1) select case (IO_lc(IO_stringValue(line,chunkPos,i))) - case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient','f') ! assign values for the deformation BC matrix - temp_valueVector = 0.0_pReal - if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'fdot'.or. & ! in case of Fdot, set type to fdot - IO_lc(IO_stringValue(line,chunkPos,i)) == 'dotf') then - loadCases(currentLoadCase)%deformation%myType = 'fdot' - else if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'f') then - loadCases(currentLoadCase)%deformation%myType = 'f' - else - loadCases(currentLoadCase)%deformation%myType = 'l' - endif - do j = 1_pInt, 9_pInt - temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not a * - if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable +!-------------------------------------------------------------------------------------------------- +! loadcase information + case('$loadcase') + currentLoadCase = IO_intValue(line,chunkPos,i+1_pInt) + case('face') + currentFace = IO_intValue(line,chunkPos,i+1_pInt) + currentFaceSet = -1_pInt + do faceSet = 1, mesh_Nboundaries + if (mesh_boundaries(faceSet) == currentFace) currentFaceSet = faceSet enddo - loadCases(currentLoadCase)%deformation%maskLogical = & ! logical mask in 3x3 notation - transpose(reshape(temp_maskVector,[ 3,3])) - loadCases(currentLoadCase)%deformation%maskFloat = & ! float (1.0/0.0) mask in 3x3 notation - merge(ones,zeros,loadCases(currentLoadCase)%deformation%maskLogical) - loadCases(currentLoadCase)%deformation%values = math_plain9to33(temp_valueVector) ! values in 3x3 notation - case('p','pk1','piolakirchhoff','stress', 's') - temp_valueVector = 0.0_pReal - do j = 1_pInt, 9_pInt - temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not an asterisk - if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable - enddo - loadCases(currentLoadCase)%stress%maskLogical = transpose(reshape(temp_maskVector,[ 3,3])) - loadCases(currentLoadCase)%stress%maskFloat = merge(ones,zeros,& - loadCases(currentLoadCase)%stress%maskLogical) - loadCases(currentLoadCase)%stress%values = math_plain9to33(temp_valueVector) + if (currentFaceSet < 0_pInt) call IO_error(error_ID = errorID, ext_msg = 'invalid BC') case('t','time','delta') ! increment time loadCases(currentLoadCase)%time = IO_floatValue(line,chunkPos,i+1_pInt) case('n','incs','increments','steps') ! number of increments @@ -241,34 +221,172 @@ program DAMASK_FEM loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1_pInt) loadCases(currentLoadCase)%logscale = 1_pInt case('freq','frequency','outputfreq') ! frequency of result writings - loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,chunkPos,i+1_pInt) + loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,chunkPos,i+1_pInt) case('r','restart','restartwrite') ! frequency of writing restart information loadCases(currentLoadCase)%restartfrequency = & - max(0_pInt,IO_intValue(line,chunkPos,i+1_pInt)) + max(0_pInt,IO_intValue(line,chunkPos,i+1_pInt)) case('guessreset','dropguessing') loadCases(currentLoadCase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory - case('euler') ! rotation of currentLoadCase given in euler angles - temp_valueVector = 0.0_pReal - l = 1_pInt ! assuming values given in degrees - k = 1_pInt ! assuming keyword indicating degree/radians present - select case (IO_lc(IO_stringValue(line,chunkPos,i+1_pInt))) - case('deg','degree') - case('rad','radian') ! don't convert from degree to radian - l = 0_pInt - case default - k = 0_pInt - end select - do j = 1_pInt, 3_pInt - temp_valueVector(j) = IO_floatValue(line,chunkPos,i+k+j) - enddo - if (l == 1_pInt) temp_valueVector(1:3) = temp_valueVector(1:3) * inRad ! convert to rad - loadCases(currentLoadCase)%rotation = math_EulerToR(temp_valueVector(1:3)) ! convert rad Eulers to rotation matrix - case('rotation','rot') ! assign values for the rotation of currentLoadCase matrix - temp_valueVector = 0.0_pReal - do j = 1_pInt, 9_pInt - temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) - enddo - loadCases(currentLoadCase)%rotation = math_plain9to33(temp_valueVector) + +!-------------------------------------------------------------------------------------------------- +! boundary condition information + case('x') ! X displacement field + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_MECH_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_MECH_X_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('y') ! Y displacement field + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_MECH_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_MECH_Y_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('z') ! Z displacement field + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_MECH_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_MECH_Z_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('temp','temperature') ! thermal field + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_THERMAL_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_THERMAL_T_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('mgtwin') ! mgtwin field + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_MGTWIN_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_MGTWIN_PHI_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('damage') + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_DAMAGE_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_DAMAGE_PHI_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('cv') + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CV_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('cvpot') + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CVPOT_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('ch') + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CH_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('chpot') + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CHPOT_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('cvah') + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CVaH_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + case('cvahpot') + do field = 1, nActiveFields + if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then + do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CVaHPOT_ID) then + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = & + .true. + loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = & + IO_floatValue(line,chunkPos,i+1_pInt) + endif + enddo + endif + enddo + end select enddo; enddo close(FILEUNIT) @@ -283,382 +401,255 @@ program DAMASK_FEM write(6,'(1x,a,i6)') 'load case: ', currentLoadCase if (.not. loadCases(currentLoadCase)%followFormerTrajectory) & write(6,'(2x,a)') 'drop guessing along trajectory' - if (loadCases(currentLoadCase)%deformation%myType == 'l') then - do j = 1_pInt, 3_pInt - if (any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .true.) .and. & - any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .false.)) & - errorID = 832_pInt ! each row should be either fully or not at all defined - enddo - write(6,'(2x,a)') 'velocity gradient:' - else if (loadCases(currentLoadCase)%deformation%myType == 'f') then - write(6,'(2x,a)') 'deformation gradient at end of load case:' - else - write(6,'(2x,a)') 'deformation gradient rate:' - endif - do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt - if(loadCases(currentLoadCase)%deformation%maskLogical(i,j)) then - write(6,'(2x,f12.7)',advance='no') loadCases(currentLoadCase)%deformation%values(i,j) - else - write(6,'(2x,12a)',advance='no') ' * ' - endif - enddo; write(6,'(/)',advance='no') + do field = 1_pInt, nActiveFields + select case (loadCases(currentLoadCase)%fieldBC(field)%ID) + case(FIELD_MECH_ID) + write(6,'(2x,a)') 'Field '//trim(FIELD_MECH_label) + + case(FIELD_THERMAL_ID) + write(6,'(2x,a)') 'Field '//trim(FIELD_THERMAL_label) + + case(FIELD_DAMAGE_ID) + write(6,'(2x,a)') 'Field '//trim(FIELD_DAMAGE_label) + + case(FIELD_MGTWIN_ID) + write(6,'(2x,a)') 'Field '//trim(FIELD_MGTWIN_label) + + case(FIELD_SOLUTE_ID) + write(6,'(2x,a)') 'Field '//trim(FIELD_SOLUTE_label) + + end select + do faceSet = 1_pInt, mesh_Nboundaries + do component = 1_pInt, loadCases(currentLoadCase)%fieldBC(field)%nComponents + if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask(faceSet)) & + write(6,'(4x,a,i2,a,i2,a,f12.7)') 'Face ', mesh_boundaries(faceSet), & + ' Component ', component, & + ' Value ', loadCases(currentLoadCase)%fieldBC(field)% & + componentBC(component)%Value(faceSet) + enddo + enddo enddo - if (any(loadCases(currentLoadCase)%stress%maskLogical .eqv. & - loadCases(currentLoadCase)%deformation%maskLogical)) errorID = 831_pInt ! exclusive or masking only - if (any(loadCases(currentLoadCase)%stress%maskLogical .and. & - transpose(loadCases(currentLoadCase)%stress%maskLogical) .and. & - reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) & - errorID = 838_pInt ! no rotation is allowed by stress BC - write(6,'(2x,a)') 'stress / GPa:' - do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt - if(loadCases(currentLoadCase)%stress%maskLogical(i,j)) then - write(6,'(2x,f12.7)',advance='no') loadCases(currentLoadCase)%stress%values(i,j)*1e-9_pReal - else - write(6,'(2x,12a)',advance='no') ' * ' - endif - enddo; write(6,'(/)',advance='no') - enddo - if (any(abs(math_mul33x33(loadCases(currentLoadCase)%rotation, & - math_transpose33(loadCases(currentLoadCase)%rotation))-math_I3) > & - reshape(spread(tol_math_check,1,9),[ 3,3]))& - .or. abs(math_det33(loadCases(currentLoadCase)%rotation)) > & - 1.0_pReal + tol_math_check) errorID = 846_pInt ! given rotation matrix contains strain - if (any(dNeq(loadCases(currentLoadCase)%rotation, math_I3))) & - write(6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',& - math_transpose33(loadCases(currentLoadCase)%rotation) - if (loadCases(currentLoadCase)%time < 0.0_pReal) errorID = 834_pInt ! negative time increment write(6,'(2x,a,f12.6)') 'time: ', loadCases(currentLoadCase)%time - if (loadCases(currentLoadCase)%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count + if (loadCases(currentLoadCase)%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count write(6,'(2x,a,i5)') 'increments: ', loadCases(currentLoadCase)%incs - if (loadCases(currentLoadCase)%outputfrequency < 1_pInt) errorID = 836_pInt ! non-positive result frequency + if (loadCases(currentLoadCase)%outputfrequency < 1_pInt) errorID = 836_pInt ! non-positive result frequency write(6,'(2x,a,i5)') 'output frequency: ', & loadCases(currentLoadCase)%outputfrequency - write(6,'(2x,a,i5,/)') 'restart frequency: ', & + write(6,'(2x,a,i5,/)') 'restart frequency: ', & loadCases(currentLoadCase)%restartfrequency - if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string) ! exit with error message + if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string) ! exit with error message enddo checkLoadcases endif !-------------------------------------------------------------------------------------------------- -! doing initialization depending on selected solver +! doing initialization depending on selected solver call Utilities_init() do field = 1, nActiveFields - select case (loadCases(1)%ID(field)) + select case (loadCases(1)%fieldBC(field)%ID) case(FIELD_MECH_ID) - select case (spectral_solver) - case (DAMASK_spectral_SolverBasic_label) - call basic_init - - case (DAMASK_spectral_SolverPolarisation_label) - if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) & - call IO_warning(42_pInt, ext_msg='debug Divergence') - call Polarisation_init - - case default - call IO_error(error_ID = 891_pInt, ext_msg = trim(spectral_solver)) - - end select - - case(FIELD_THERMAL_ID) - call spectral_thermal_init - - case(FIELD_DAMAGE_ID) - call spectral_damage_init() - + call FEM_mech_init(loadCases(1)%fieldBC(field)) end select - enddo + enddo !-------------------------------------------------------------------------------------------------- -! write header of output file - if (worldrank == 0) then - if (.not. appendToOutFile) then ! after restart, append to existing results file - if (getCWD(workingDir)) call IO_error(106_pInt,ext_msg=trim(workingDir)) - open(newunit=resUnit,file=trim(getSolverJobName())//& - '.spectralOut',form='UNFORMATTED',status='REPLACE') - write(resUnit) 'load:', trim(loadCaseFile) ! ... and write header - write(resUnit) 'workingdir:', trim(workingDir) - write(resUnit) 'geometry:', trim(geometryFile) - write(resUnit) 'grid:', grid - write(resUnit) 'size:', geomSize - write(resUnit) 'materialpoint_sizeResults:', materialpoint_sizeResults - write(resUnit) 'loadcases:', size(loadCases) - write(resUnit) 'frequencies:', loadCases%outputfrequency ! one entry per LoadCase - write(resUnit) 'times:', loadCases%time ! one entry per LoadCase - write(resUnit) 'logscales:', loadCases%logscale - write(resUnit) 'increments:', loadCases%incs ! one entry per LoadCase - write(resUnit) 'startingIncrement:', restartInc ! start with writing out the previous inc - write(resUnit) 'eoh' - close(resUnit) ! end of header - open(newunit=statUnit,file=trim(getSolverJobName())//& - '.sta',form='FORMATTED',status='REPLACE') - write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file - if (iand(debug_level(debug_spectral),debug_levelBasic) /= 0) & - write(6,'(/,a)') ' header of result and statistics file written out' - flush(6) - else ! open new files ... - open(newunit=statUnit,file=trim(getSolverJobName())//& - '.sta',form='FORMATTED', position='APPEND', status='OLD') - endif - endif - -!-------------------------------------------------------------------------------------------------- -! looping over loadcases +! loopping over loadcases loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases) - time0 = time ! currentLoadCase start time - guess = loadCases(currentLoadCase)%followFormerTrajectory ! change of load case? homogeneous guess for the first inc + time0 = time ! currentLoadCase start time + if (loadCases(currentLoadCase)%followFormerTrajectory) then + guess = .true. + else + guess = .false. ! change of load case, homogeneous guess for the first inc + endif !-------------------------------------------------------------------------------------------------- -! loop over incs defined in input file for current currentLoadCase +! loop oper incs defined in input file for current currentLoadCase incLooping: do inc = 1_pInt, loadCases(currentLoadCase)%incs - totalIncsCounter = totalIncsCounter + 1_pInt + totalIncsCounter = totalIncsCounter + 1_pInt !-------------------------------------------------------------------------------------------------- ! forwarding time - timeIncOld = timeinc ! last timeinc that brought former inc to an end + timeIncOld = timeinc if (loadCases(currentLoadCase)%logscale == 0_pInt) then ! linear scale - timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal) + timeinc = loadCases(currentLoadCase)%time/loadCases(currentLoadCase)%incs ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used else - if (currentLoadCase == 1_pInt) then ! 1st currentLoadCase of logarithmic scale + if (currentLoadCase == 1_pInt) then ! 1st currentLoadCase of logarithmic scale if (inc == 1_pInt) then ! 1st inc of 1st currentLoadCase of logarithmic scale - timeinc = loadCases(1)%time*(2.0_pReal**real( 1_pInt-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd + timeinc = loadCases(1)%time*(2.0_pReal**real( 1_pInt-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd else ! not-1st inc of 1st currentLoadCase of logarithmic scale timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1_pInt-loadCases(1)%incs ,pReal)) endif else ! not-1st currentLoadCase of logarithmic scale timeinc = time0 * & - ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc ,pReal)/& + ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc,pReal)/& real(loadCases(currentLoadCase)%incs ,pReal))& - -(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc-1_pInt ,pReal)/& - real(loadCases(currentLoadCase)%incs ,pReal))) + -(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( (inc-1_pInt),pReal)/& + real(loadCases(currentLoadCase)%incs ,pReal))) endif endif - timeinc = timeinc * real(subStepFactor,pReal)**real(-cutBackLevel,pReal) ! depending on cut back level, decrease time step + timeinc = timeinc / 2.0_pReal**real(cutBackLevel,pReal) ! depending on cut back level, decrease time step - skipping: if (totalIncsCounter <= restartInc) then ! not yet at restart inc? - time = time + timeinc ! just advance time, skip already performed calculation - guess = .true. ! QUESTION:why forced guessing instead of inheriting loadcase preference - else skipping - stepFraction = 0_pInt ! fraction scaled by stepFactor**cutLevel + forwarding: if(totalIncsCounter >= restartInc) then + stepFraction = 0_pInt !-------------------------------------------------------------------------------------------------- -! loop over sub step - subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel) - remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time - time = time + timeinc ! forward target time - stepFraction = stepFraction + 1_pInt ! count step - +! loop over sub incs + subIncLooping: do while (stepFraction/subStepFactor**cutBackLevel <1_pInt) + time = time + timeinc ! forward time + stepFraction = stepFraction + 1_pInt + remainingLoadCaseTime = time0 - time + loadCases(currentLoadCase)%time + timeInc + !-------------------------------------------------------------------------------------------------- -! report begin of new step - write(6,'(/,a)') ' ###########################################################################' - write(6,'(1x,a,es12.5'//& - ',a,'//IO_intOut(inc) //',a,'//IO_intOut(loadCases(currentLoadCase)%incs)//& - ',a,'//IO_intOut(stepFraction) //',a,'//IO_intOut(subStepFactor**cutBackLevel)//& - ',a,'//IO_intOut(currentLoadCase)//',a,'//IO_intOut(size(loadCases))//')') & - 'Time', time, & - 's: Increment ', inc,'/',loadCases(currentLoadCase)%incs,& - '-', stepFraction,'/',subStepFactor**cutBackLevel,& - ' of load case ', currentLoadCase,'/',size(loadCases) - write(incInfo,& - '(a,'//IO_intOut(totalIncsCounter)//& - ',a,'//IO_intOut(sum(loadCases%incs))//& - ',a,'//IO_intOut(stepFraction)//& - ',a,'//IO_intOut(subStepFactor**cutBackLevel)//')') & +! report begin of new increment + if (worldrank == 0) then + write(6,'(/,a)') ' ###########################################################################' + write(6,'(1x,a,es12.5'//& + ',a,'//IO_intOut(inc)//',a,'//IO_intOut(loadCases(currentLoadCase)%incs)//& + ',a,'//IO_intOut(stepFraction)//',a,'//IO_intOut(subStepFactor**cutBackLevel)//& + ',a,'//IO_intOut(currentLoadCase)//',a,'//IO_intOut(size(loadCases))//')') & + 'Time', time, & + 's: Increment ', inc, '/', loadCases(currentLoadCase)%incs,& + '-', stepFraction, '/', subStepFactor**cutBackLevel,& + ' of load case ', currentLoadCase,'/',size(loadCases) + flush(6) + write(incInfo,'(a,'//IO_intOut(totalIncsCounter)//',a,'//IO_intOut(sum(loadCases%incs))//& + ',a,'//IO_intOut(stepFraction)//',a,'//IO_intOut(subStepFactor**cutBackLevel)//')') & 'Increment ',totalIncsCounter,'/',sum(loadCases%incs),& - '-', stepFraction,'/',subStepFactor**cutBackLevel - flush(6) + '-',stepFraction, '/', subStepFactor**cutBackLevel + endif !-------------------------------------------------------------------------------------------------- ! forward fields do field = 1, nActiveFields - select case(loadCases(currentLoadCase)%ID(field)) + select case (loadCases(currentLoadCase)%fieldBC(field)%ID) case(FIELD_MECH_ID) - select case (spectral_solver) - case (DAMASK_spectral_SolverBasic_label) - call Basic_forward (& - guess,timeinc,timeIncOld,remainingLoadCaseTime, & - deformation_BC = loadCases(currentLoadCase)%deformation, & - stress_BC = loadCases(currentLoadCase)%stress, & - rotation_BC = loadCases(currentLoadCase)%rotation) - - case (DAMASK_spectral_SolverPolarisation_label) - call Polarisation_forward (& - guess,timeinc,timeIncOld,remainingLoadCaseTime, & - deformation_BC = loadCases(currentLoadCase)%deformation, & - stress_BC = loadCases(currentLoadCase)%stress, & - rotation_BC = loadCases(currentLoadCase)%rotation) - end select - - case(FIELD_THERMAL_ID); call spectral_thermal_forward() - case(FIELD_DAMAGE_ID); call spectral_damage_forward() - end select - enddo + call FEM_mech_forward (& + guess,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(field)) + end select + enddo + !-------------------------------------------------------------------------------------------------- ! solve fields stagIter = 0_pInt stagIterate = .true. do while (stagIterate) do field = 1, nActiveFields - select case(loadCases(currentLoadCase)%ID(field)) + select case (loadCases(currentLoadCase)%fieldBC(field)%ID) case(FIELD_MECH_ID) - select case (spectral_solver) - case (DAMASK_spectral_SolverBasic_label) - solres(field) = Basic_solution (& - incInfo,timeinc,timeIncOld, & - stress_BC = loadCases(currentLoadCase)%stress, & - rotation_BC = loadCases(currentLoadCase)%rotation) - - case (DAMASK_spectral_SolverPolarisation_label) - solres(field) = Polarisation_solution (& - incInfo,timeinc,timeIncOld, & - stress_BC = loadCases(currentLoadCase)%stress, & - rotation_BC = loadCases(currentLoadCase)%rotation) - - end select - - case(FIELD_THERMAL_ID) - solres(field) = spectral_thermal_solution(timeinc,timeIncOld,remainingLoadCaseTime) - - case(FIELD_DAMAGE_ID) - solres(field) = spectral_damage_solution(timeinc,timeIncOld,remainingLoadCaseTime) + solres(field) = FEM_mech_solution (& + incInfo,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(field)) end select - - if (.not. solres(field)%converged) exit ! no solution found - + if(.not. solres(field)%converged) exit ! no solution found enddo stagIter = stagIter + 1_pInt - stagIterate = stagIter < stagItMax & - .and. all(solres(:)%converged) & - .and. .not. all(solres(:)%stagConverged) ! stationary with respect to staggered iteration - enddo - -!-------------------------------------------------------------------------------------------------- -! check solution for either advance or retry - - if ( (continueCalculation .or. all(solres(:)%converged .and. solres(:)%stagConverged)) & ! don't care or did converge - .and. .not. solres(1)%termIll) then ! and acceptable solution found - timeIncOld = timeinc - cutBack = .false. - guess = .true. ! start guessing after first converged (sub)inc - if (worldrank == 0) then - write(statUnit,*) totalIncsCounter, time, cutBackLevel, & - solres%converged, solres%iterationsNeeded - flush(statUnit) + stagIterate = stagIter < stagItMax .and. & + all(solres(:)%converged) .and. & + .not. all(solres(:)%stagConverged) + enddo + +! check solution + cutBack = .False. + if(.not. all(solres(:)%converged .and. solres(:)%stagConverged)) then ! no solution found + if (cutBackLevel < maxCutBack) then ! do cut back + if (worldrank == 0) & + write(6,'(/,a)') ' cut back detected' + cutBack = .True. + stepFraction = (stepFraction - 1_pInt) * subStepFactor ! adjust to new denominator + cutBackLevel = cutBackLevel + 1_pInt + time = time - timeinc ! rewind time + timeinc = timeinc/2.0_pReal + else ! default behavior, exit if spectral solver does not converge + call IO_warning(850_pInt) + call quit(-1_pInt*(lastRestartWritten+1_pInt)) ! quit and provide information about last restart inc written (e.g. for regridding) ! continue from non-converged solution and start guessing after accepted (sub)inc endif - elseif (cutBackLevel < maxCutBack) then ! further cutbacking tolerated? - cutBack = .true. - stepFraction = (stepFraction - 1_pInt) * subStepFactor ! adjust to new denominator - cutBackLevel = cutBackLevel + 1_pInt - time = time - timeinc ! rewind time - timeinc = timeinc/real(subStepFactor,pReal) ! cut timestep - write(6,'(/,a)') ' cutting back ' - else ! no more options to continue - call IO_warning(850_pInt) - call MPI_file_close(resUnit,ierr) - close(statUnit) - call quit(-1_pInt*(lastRestartWritten+1_pInt)) ! quit and provide information about last restart inc written + else + guess = .true. ! start guessing after first converged (sub)inc + timeIncOld = timeinc endif - - enddo subStepLooping - + if (.not. cutBack) then + if (worldrank == 0) write(statUnit,*) totalIncsCounter, time, cutBackLevel, & + solres%converged, solres%iterationsNeeded ! write statistics about accepted solution + endif + enddo subIncLooping cutBackLevel = max(0_pInt, cutBackLevel - 1_pInt) ! try half number of subincs next inc - - if (all(solres(:)%converged)) then + if(all(solres(:)%converged)) then ! report converged inc convergedCounter = convergedCounter + 1_pInt - write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') & ! report converged inc - ' increment ', totalIncsCounter, ' converged' + if (worldrank == 0) then + write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') & + ' increment ', totalIncsCounter, ' converged' + endif else - notConvergedCounter = notConvergedCounter + 1_pInt + if (worldrank == 0) then write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') & ! report non-converged inc - ' increment ', totalIncsCounter, ' NOT converged' + ' increment ', totalIncsCounter, ' NOT converged' + endif + notConvergedCounter = notConvergedCounter + 1_pInt endif; flush(6) - if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then ! at output frequency + if (worldrank == 0) then write(6,'(1/,a)') ' ... writing results to file ......................................' - flush(6) - call materialpoint_postResults() + endif endif - if ( loadCases(currentLoadCase)%restartFrequency > 0_pInt & ! writing of restart info requested ... - .and. mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0_pInt) then ! ... and at frequency of writing restart information - restartWrite = .true. ! set restart parameter for FEsolving - lastRestartWritten = inc ! QUESTION: first call to CPFEM_general will write? - endif - - endif skipping + if( loadCases(currentLoadCase)%restartFrequency > 0_pInt .and. & ! at frequency of writing restart information set restart parameter for FEsolving + mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0_pInt) then ! ToDo first call to CPFEM_general will write? + restartWrite = .true. + lastRestartWritten = inc + endif + else forwarding + time = time + timeinc + guess = .true. + endif forwarding enddo incLooping - enddo loadCaseLooping - !-------------------------------------------------------------------------------------------------- ! report summary of whole calculation + if (worldrank == 0) then write(6,'(/,a)') ' ###########################################################################' - write(6,'(1x,'//IO_intOut(convergedCounter)//',a,'//IO_intOut(notConvergedCounter + convergedCounter)//',a,f5.1,a)') & - convergedCounter, ' out of ', & - notConvergedCounter + convergedCounter, ' (', & - real(convergedCounter, pReal)/& - real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, & - ' %) increments converged!' - flush(6) - call MPI_file_close(resUnit,ierr) - close(statUnit) - + write(6,'(1x,i6.6,a,i6.6,a,f5.1,a)') convergedCounter, ' out of ', & + notConvergedCounter + convergedCounter, ' (', & + real(convergedCounter, pReal)/& + real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, & + ' %) increments converged!' + endif if (notConvergedCounter > 0_pInt) call quit(3_pInt) ! error if some are not converged call quit(0_pInt) ! no complains ;) -end program DAMASK_FEM +end program DAMASK_FEM !-------------------------------------------------------------------------------------------------- !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @brief quit subroutine to mimic behavior of FEM solvers !> @details exits the Spectral solver and reports time and duration. Exit code 0 signals -!> everything went fine. Exit code 1 signals an error, message according to IO_error. Exit code -!> 2 signals no converged solution and increment of last saved restart information is written to +!> everything went fine. Exit code 1 signals an error, message according to IO_error. Exit code +!> 2 signals request for regridding, increment of last saved restart information is written to !> stderr. Exit code 3 signals no severe problems, but some increments did not converge !-------------------------------------------------------------------------------------------------- subroutine quit(stop_id) -#include - use MPI use prec, only: & pInt - + implicit none integer(pInt), intent(in) :: stop_id integer, dimension(8) :: dateAndTime ! type default integer - integer(pInt) :: error = 0_pInt - PetscErrorCode :: ierr = 0 - logical :: ErrorInQuit - - external :: & - PETScFinalize - call PETScFinalize(ierr) - if (ierr /= 0) write(6,'(a)') ' Error in PETScFinalize' -#ifdef _OPENMP - call MPI_finalize(error) - if (error /= 0) write(6,'(a)') ' Error in MPI_finalize' -#endif - ErrorInQuit = (ierr /= 0 .or. error /= 0_pInt) - call date_and_time(values = dateAndTime) write(6,'(/,a)') 'DAMASK terminated on:' write(6,'(a,2(i2.2,a),i4.4)') 'Date: ',dateAndTime(3),'/',& dateAndTime(2),'/',& - dateAndTime(1) + dateAndTime(1) write(6,'(a,2(i2.2,a),i2.2)') 'Time: ',dateAndTime(5),':',& dateAndTime(6),':',& - dateAndTime(7) - - if (stop_id == 0_pInt .and. .not. ErrorInQuit) stop 0 ! normal termination - if (stop_id < 0_pInt .and. .not. ErrorInQuit) then ! terminally ill, restart might help + dateAndTime(7) + if (stop_id == 0_pInt) stop 0 ! normal termination + if (stop_id < 0_pInt) then ! trigger regridding write(0,'(a,i6)') 'restart information available at ', stop_id*(-1_pInt) stop 2 endif - if (stop_id == 3_pInt .and. .not. ErrorInQuit) stop 3 ! not all incs converged - + if (stop_id == 3_pInt) stop 3 ! not all incs converged stop 1 ! error (message from IO_error) end subroutine quit diff --git a/src/FEM_mech.f90 b/src/FEM_mech.f90 index bc829b436..50bb68edd 100644 --- a/src/FEM_mech.f90 +++ b/src/FEM_mech.f90 @@ -9,6 +9,8 @@ module FEM_mech use PETScdmda use PETScsnes +use PETScDM +use PETScDMplex use prec, only: & pInt, & pReal @@ -75,9 +77,6 @@ use PETScsnes PetscDSGetDiscretization, & PetscDualSpaceGetFunctional, & DMGetLabelSize, & - DMPlexCopyCoordinates, & - DMPlexGetHeightStratum, & - DMPlexGetDepthStratum, & DMSNESSetFunctionLocal, & DMSNESSetJacobianLocal, & SNESSetOptionsPrefix, & @@ -209,7 +208,7 @@ subroutine FEM_mech_init(fieldBC) endif enddo; enddo call DMPlexCreateSection(mech_mesh,dimPlex,1,pNumComp,pNumDof, & - numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_VEC, & + numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_IS, & section,ierr) CHKERRQ(ierr) call DMSetDefaultSection(mech_mesh,section,ierr); CHKERRQ(ierr) @@ -607,7 +606,7 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr) !-------------------------------------------------------------------------------------------------- ! apply boundary conditions - call DMPlexCreateRigidBody(dm_local,matnull,ierr); CHKERRQ(ierr) + !call DMPlexCreateRigidBody(dm_local,matnull,ierr); CHKERRQ(ierr) MD: linker error call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr) call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr) call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr) From 615af684eb7c2a948b6632fb9b80963a867b2800 Mon Sep 17 00:00:00 2001 From: Test User Date: Mon, 20 Aug 2018 08:55:59 +0200 Subject: [PATCH 34/88] [skip ci] updated version information after successful test of v2.0.2-381-gc03ea8f5 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 943cac93c..fea0a6cd0 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-374-g3e4f6598 +v2.0.2-381-gc03ea8f5 From 8fb780ab42451c553f5e3d1c5adeea69ac4a5a84 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 09:01:13 +0200 Subject: [PATCH 35/88] now compiles with gfortran --- src/FEM_mech.f90 | 3 +- src/FEM_mesh.f90 | 446 ------------------------------------------ src/FEM_utilities.f90 | 1 - src/meshFEM.f90 | 1 - 4 files changed, 1 insertion(+), 450 deletions(-) delete mode 100644 src/FEM_mesh.f90 diff --git a/src/FEM_mech.f90 b/src/FEM_mech.f90 index 50bb68edd..d05e3a184 100644 --- a/src/FEM_mech.f90 +++ b/src/FEM_mech.f90 @@ -63,7 +63,6 @@ use PETScDMplex FEM_mech_destroy external :: & - MPI_Allreduce, & MatZeroRowsColumnsLocalIS, & PetscQuadratureCreate, & PetscFECreateDefault, & @@ -189,7 +188,7 @@ subroutine FEM_mech_init(fieldBC) do field = 1, dimPlex; do faceSet = 1, mesh_Nboundaries if (fieldBC%componentBC(field)%Mask(faceSet)) then numBC = numBC + 1 - call ISCreateGeneral(PETSC_COMM_WORLD,1,field-1,PETSC_COPY_VALUES,bcComps(numBC),ierr) + call ISCreateGeneral(PETSC_COMM_WORLD,1,[field-1],PETSC_COPY_VALUES,bcComps(numBC),ierr) CHKERRQ(ierr) call DMGetStratumSize(mech_mesh,'Face Sets',mesh_boundaries(faceSet),bcSize,ierr) CHKERRQ(ierr) diff --git a/src/FEM_mesh.f90 b/src/FEM_mesh.f90 deleted file mode 100644 index 82b91ddc9..000000000 --- a/src/FEM_mesh.f90 +++ /dev/null @@ -1,446 +0,0 @@ -!-------------------------------------------------------------------------------------------------- -!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH -!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH -!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH -!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH -!> @brief Driver controlling inner and outer load case looping of the FEM solver -!> @details doing cutbacking, forwarding in case of restart, reporting statistics, writing -!> results -!-------------------------------------------------------------------------------------------------- -module mesh - use, intrinsic :: iso_c_binding - use prec, only: pReal, pInt - - implicit none -#include - private - integer(pInt), public, protected :: & - mesh_Nboundaries, & - mesh_NcpElems, & !< total number of CP elements in mesh - mesh_NcpElemsGlobal, & - mesh_Nnodes, & !< total number of nodes in mesh - mesh_maxNnodes, & !< max number of nodes in any CP element - mesh_maxNips, & !< max number of IPs in any CP element - mesh_maxNipNeighbors, & - mesh_Nelems !< total number of elements in mesh - - real(pReal), public, protected :: charLength - - integer(pInt), dimension(:,:), allocatable, public, protected :: & - mesh_element !< FEid, type(internal representation), material, texture, node indices as CP IDs - - real(pReal), dimension(:,:), allocatable, public :: & - mesh_node !< node x,y,z coordinates (after deformation! ONLY FOR MARC!!!) - - real(pReal), dimension(:,:), allocatable, public, protected :: & - mesh_ipVolume, & !< volume associated with IP (initially!) - mesh_node0 !< node x,y,z coordinates (initially!) - - real(pReal), dimension(:,:,:), allocatable, public :: & - mesh_ipCoordinates !< IP x,y,z coordinates (after deformation!) - - real(pReal), dimension(:,:,:), allocatable, public, protected :: & - mesh_ipArea !< area of interface to neighboring IP (initially!) - - real(pReal),dimension(:,:,:,:), allocatable, public, protected :: & - mesh_ipAreaNormal !< area normal of interface to neighboring IP (initially!) - - integer(pInt), dimension(:,:,:,:), allocatable, public, protected :: & - mesh_ipNeighborhood !< 6 or less neighboring IPs as [element_num, IP_index, neighbor_index that points to me] - - logical, dimension(3), public, protected :: mesh_periodicSurface !< flag indicating periodic outer surfaces (used for fluxes) - - integer(pInt), dimension(:,:), allocatable, target, private :: & - mesh_mapFEtoCPelem, & !< [sorted FEid, corresponding CPid] - mesh_mapFEtoCPnode !< [sorted FEid, corresponding CPid] - - DM, public :: geomMesh - - integer(pInt), dimension(:), allocatable, public, protected :: & - mesh_boundaries - -! These definitions should actually reside in the FE-solver specific part (different for MARC/ABAQUS) -! Hence, I suggest to prefix with "FE_" - - integer(pInt), parameter, public :: & - FE_Nelemtypes = 1_pInt, & - FE_Ngeomtypes = 1_pInt, & - FE_Ncelltypes = 1_pInt, & - FE_maxNnodes = 1_pInt, & - FE_maxNips = 14_pInt - - integer(pInt), dimension(FE_Nelemtypes), parameter, public :: FE_geomtype = & !< geometry type of particular element type - int([1],pInt) - - integer(pInt), dimension(FE_Ngeomtypes), parameter, public :: FE_celltype = & !< cell type that is used by each geometry type - int([1],pInt) - - integer(pInt), dimension(FE_Nelemtypes), parameter, public :: FE_Nnodes = & !< number of nodes that constitute a specific type of element - int([0],pInt) - - integer(pInt), dimension(FE_Ngeomtypes), public :: FE_Nips = & !< number of IPs in a specific type of element - int([0],pInt) - - integer(pInt), dimension(FE_Ncelltypes), parameter, public :: FE_NipNeighbors = & !< number of ip neighbors / cell faces in a specific cell type - int([6],pInt) - - - public :: & - mesh_init, & - mesh_FEasCP, & - mesh_FEM_build_ipVolumes, & - mesh_FEM_build_ipCoordinates, & - mesh_cellCenterCoordinates - - external :: & - MPI_abort, & - MPI_Bcast, & - DMClone, & - DMGetDimension, & - DMPlexCreateFromFile, & - DMPlexDistribute, & - DMPlexCopyCoordinates, & - DMGetStratumSize, & - DMPlexGetHeightStratum, & - DMPlexGetLabelValue, & - DMPlexSetLabelValue, & - DMDestroy - -contains - - -!-------------------------------------------------------------------------------------------------- -!> @brief initializes the mesh by calling all necessary private routines the mesh module -!! Order and routines strongly depend on type of solver -!-------------------------------------------------------------------------------------------------- -subroutine mesh_init(ip,el) - use DAMASK_interface - use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment) - use IO, only: & - IO_timeStamp, & - IO_error, & - IO_open_file, & - IO_stringPos, & - IO_intValue, & - IO_EOF, & - IO_read, & - IO_isBlank - use debug, only: & - debug_e, & - debug_i - use numerics, only: & - usePingPong, & - integrationOrder, & - worldrank, & - worldsize - use FEsolving, only: & - FEsolving_execElem, & - FEsolving_execIP, & - calcMode - use FEM_Zoo, only: & - FEM_Zoo_nQuadrature, & - FEM_Zoo_QuadraturePoints - - implicit none - integer(pInt), parameter :: FILEUNIT = 222_pInt - integer(pInt), intent(in) :: el, ip - integer(pInt) :: j - integer(pInt), allocatable, dimension(:) :: chunkPos - integer :: dimPlex - character(len=512) :: & - line - logical :: flag - PetscSF :: sf - DM :: globalMesh - PetscInt :: face, nFaceSets - PetscInt, pointer :: pFaceSets(:) - IS :: faceSetIS - PetscErrorCode :: ierr - - - if (worldrank == 0) then - write(6,'(/,a)') ' <<<+- mesh init -+>>>' - write(6,'(a15,a)') ' Current time: ',IO_timeStamp() -#include "compilation_info.f90" - endif - - if (allocated(mesh_mapFEtoCPelem)) deallocate(mesh_mapFEtoCPelem) - if (allocated(mesh_mapFEtoCPnode)) deallocate(mesh_mapFEtoCPnode) - if (allocated(mesh_node0)) deallocate(mesh_node0) - if (allocated(mesh_node)) deallocate(mesh_node) - if (allocated(mesh_element)) deallocate(mesh_element) - if (allocated(mesh_ipCoordinates)) deallocate(mesh_ipCoordinates) - if (allocated(mesh_ipVolume)) deallocate(mesh_ipVolume) - - call DMPlexCreateFromFile(PETSC_COMM_WORLD,geometryFile,PETSC_TRUE,globalMesh,ierr) - CHKERRQ(ierr) - call DMGetDimension(globalMesh,dimPlex,ierr) - CHKERRQ(ierr) - call DMGetStratumSize(globalMesh,'depth',dimPlex,mesh_NcpElemsGlobal,ierr) - CHKERRQ(ierr) - call DMGetLabelSize(globalMesh,'Face Sets',mesh_Nboundaries,ierr) - CHKERRQ(ierr) - call MPI_Bcast(mesh_Nboundaries,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) - call MPI_Bcast(mesh_NcpElemsGlobal,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) - call MPI_Bcast(dimPlex,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) - - allocate(mesh_boundaries(mesh_Nboundaries), source = 0_pInt) - call DMGetLabelSize(globalMesh,'Face Sets',nFaceSets,ierr) - CHKERRQ(ierr) - call DMGetLabelIdIS(globalMesh,'Face Sets',faceSetIS,ierr) - CHKERRQ(ierr) - if (nFaceSets > 0) call ISGetIndicesF90(faceSetIS,pFaceSets,ierr) - do face = 1, nFaceSets - mesh_boundaries(face) = pFaceSets(face) - enddo - if (nFaceSets > 0) call ISRestoreIndicesF90(faceSetIS,pFaceSets,ierr) - call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr) - - if (worldrank == 0) then - j = 0 - flag = .false. - call IO_open_file(FILEUNIT,trim(geometryFile)) - do - read(FILEUNIT,'(a512)') line - if (trim(line) == IO_EOF) exit ! skip empty lines - if (trim(line) == '$Elements') then - read(FILEUNIT,'(a512)') line - read(FILEUNIT,'(a512)') line - flag = .true. - endif - if (trim(line) == '$EndElements') exit - if (flag) then - chunkPos = IO_stringPos(line) - if (chunkPos(1) == 3+IO_intValue(line,chunkPos,3)+dimPlex+1) then - call DMSetLabelValue(globalMesh,'material',j,IO_intValue(line,chunkPos,4),ierr) - CHKERRQ(ierr) - j = j + 1 - endif ! count all identifiers to allocate memory and do sanity check - endif - enddo - close (FILEUNIT) - endif - - if (worldsize > 1) then - call DMPlexDistribute(globalMesh,0,sf,geomMesh,ierr) - CHKERRQ(ierr) - else - call DMClone(globalMesh,geomMesh,ierr) - CHKERRQ(ierr) - endif - call DMDestroy(globalMesh,ierr); CHKERRQ(ierr) - - call DMGetStratumSize(geomMesh,'depth',dimPlex,mesh_Nelems,ierr) - CHKERRQ(ierr) - call DMGetStratumSize(geomMesh,'depth',0,mesh_Nnodes,ierr) - CHKERRQ(ierr) - mesh_NcpElems = mesh_Nelems - call mesh_FEM_mapNodesAndElems - - FE_Nips(FE_geomtype(1_pInt)) = FEM_Zoo_nQuadrature(dimPlex,integrationOrder) - mesh_maxNnodes = FE_Nnodes(1_pInt) - mesh_maxNips = FE_Nips(1_pInt) - call mesh_FEM_build_ipCoordinates(dimPlex,FEM_Zoo_QuadraturePoints(dimPlex,integrationOrder)%p) - call mesh_FEM_build_ipVolumes(dimPlex) - - allocate (mesh_element (4_pInt+mesh_maxNnodes,mesh_NcpElems)); mesh_element = 0_pInt - do j = 1, mesh_NcpElems - mesh_element( 1,j) = j - mesh_element( 2,j) = 1_pInt ! elem type - mesh_element( 3,j) = 1_pInt ! homogenization - call DMGetLabelValue(geomMesh,'material',j-1,mesh_element(4,j),ierr) - CHKERRQ(ierr) - end do - - if (usePingPong .and. (mesh_Nelems /= mesh_NcpElems)) & - call IO_error(600_pInt) ! ping-pong must be disabled when having non-DAMASK elements - if (debug_e < 1 .or. debug_e > mesh_NcpElems) & - call IO_error(602_pInt,ext_msg='element') ! selected element does not exist - if (debug_i < 1 .or. debug_i > FE_Nips(FE_geomtype(mesh_element(2_pInt,debug_e)))) & - call IO_error(602_pInt,ext_msg='IP') ! selected element does not have requested IP - - FEsolving_execElem = [ 1_pInt,mesh_NcpElems ] ! parallel loop bounds set to comprise all DAMASK elements - if (allocated(FEsolving_execIP)) deallocate(FEsolving_execIP) - allocate(FEsolving_execIP(2_pInt,mesh_NcpElems)); FEsolving_execIP = 1_pInt ! parallel loop bounds set to comprise from first IP... - forall (j = 1_pInt:mesh_NcpElems) FEsolving_execIP(2,j) = FE_Nips(FE_geomtype(mesh_element(2,j))) ! ...up to own IP count for each element - - if (allocated(calcMode)) deallocate(calcMode) - allocate(calcMode(mesh_maxNips,mesh_NcpElems)) - calcMode = .false. ! pretend to have collected what first call is asking (F = I) - calcMode(ip,mesh_FEasCP('elem',el)) = .true. ! first ip,el needs to be already pingponged to "calc" - -end subroutine mesh_init - -!-------------------------------------------------------------------------------------------------- -!> @brief Gives the FE to CP ID mapping by binary search through lookup array -!! valid questions (what) are 'elem', 'node' -!-------------------------------------------------------------------------------------------------- -integer(pInt) function mesh_FEasCP(what,myID) - use IO, only: & - IO_lc - - implicit none - character(len=*), intent(in) :: what - integer(pInt), intent(in) :: myID - - integer(pInt), dimension(:,:), pointer :: lookupMap - integer(pInt) :: lower,upper,center - - mesh_FEasCP = 0_pInt - select case(IO_lc(what(1:4))) - case('elem') - lookupMap => mesh_mapFEtoCPelem - case('node') - lookupMap => mesh_mapFEtoCPnode - case default - return - endselect - - lower = 1_pInt - upper = int(size(lookupMap,2_pInt),pInt) - - if (lookupMap(1_pInt,lower) == myID) then ! check at bounds QUESTION is it valid to extend bounds by 1 and just do binary search w/o init check at bounds? - mesh_FEasCP = lookupMap(2_pInt,lower) - return - elseif (lookupMap(1_pInt,upper) == myID) then - mesh_FEasCP = lookupMap(2_pInt,upper) - return - endif - - binarySearch: do while (upper-lower > 1_pInt) - center = (lower+upper)/2_pInt - if (lookupMap(1_pInt,center) < myID) then - lower = center - elseif (lookupMap(1_pInt,center) > myID) then - upper = center - else - mesh_FEasCP = lookupMap(2_pInt,center) - exit - endif - enddo binarySearch - -end function mesh_FEasCP - - -!-------------------------------------------------------------------------------------------------- -!> @brief Calculates cell center coordinates. -!-------------------------------------------------------------------------------------------------- -pure function mesh_cellCenterCoordinates(ip,el) - - implicit none - integer(pInt), intent(in) :: el, & !< element number - ip !< integration point number - real(pReal), dimension(3) :: mesh_cellCenterCoordinates !< x,y,z coordinates of the cell center of the requested IP cell - - end function mesh_cellCenterCoordinates - - -!-------------------------------------------------------------------------------------------------- -!> @brief Calculates IP volume. Allocates global array 'mesh_ipVolume' -!> @details The IP volume is calculated differently depending on the cell type. -!> 2D cells assume an element depth of one in order to calculate the volume. -!> For the hexahedral cell we subdivide the cell into subvolumes of pyramidal -!> shape with a cell face as basis and the central ip at the tip. This subvolume is -!> calculated as an average of four tetrahedals with three corners on the cell face -!> and one corner at the central ip. -!-------------------------------------------------------------------------------------------------- -subroutine mesh_FEM_build_ipVolumes(dimPlex) - use math, only: & - math_I3, & - math_det33 - - implicit none - PetscInt :: dimPlex - PetscReal :: vol - PetscReal, target :: cent(dimPlex), norm(dimPlex) - PetscReal, pointer :: pCent(:), pNorm(:) - PetscInt :: cellStart, cellEnd, cell - PetscErrorCode :: ierr - - if (.not. allocated(mesh_ipVolume)) then - allocate(mesh_ipVolume(mesh_maxNips,mesh_NcpElems)) - mesh_ipVolume = 0.0_pReal - endif - - call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr) - pCent => cent - pNorm => norm - do cell = cellStart, cellEnd-1 - call DMPlexComputeCellGeometryFVM(geomMesh,cell,vol,pCent,pNorm,ierr) - CHKERRQ(ierr) - mesh_ipVolume(:,cell+1) = vol/real(mesh_maxNips,pReal) - enddo - -end subroutine mesh_FEM_build_ipVolumes - - -!-------------------------------------------------------------------------------------------------- -!> @brief Calculates IP Coordinates. Allocates global array 'mesh_ipCoordinates' -! Called by all solvers in mesh_init in order to initialize the ip coordinates. -! Later on the current ip coordinates are directly prvided by the spectral solver and by Abaqus, -! so no need to use this subroutine anymore; Marc however only provides nodal displacements, -! so in this case the ip coordinates are always calculated on the basis of this subroutine. -! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -! FOR THE MOMENT THIS SUBROUTINE ACTUALLY CALCULATES THE CELL CENTER AND NOT THE IP COORDINATES, -! AS THE IP IS NOT (ALWAYS) LOCATED IN THE CENTER OF THE IP VOLUME. -! HAS TO BE CHANGED IN A LATER VERSION. -! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!-------------------------------------------------------------------------------------------------- -subroutine mesh_FEM_build_ipCoordinates(dimPlex,qPoints) - - implicit none - PetscInt, intent(in) :: dimPlex - PetscReal, intent(in) :: qPoints(mesh_maxNips*dimPlex) - PetscReal, target :: v0(dimPlex), cellJ(dimPlex*dimPlex), invcellJ(dimPlex*dimPlex) - PetscReal, pointer :: pV0(:), pCellJ(:), pInvcellJ(:) - PetscReal :: detJ - PetscInt :: cellStart, cellEnd, cell, qPt, dirI, dirJ, qOffset - PetscErrorCode :: ierr - - if (.not. allocated(mesh_ipCoordinates)) then - allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems)) - mesh_ipCoordinates = 0.0_pReal - endif - - pV0 => v0 - pCellJ => cellJ - pInvcellJ => invcellJ - call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr); CHKERRQ(ierr) - do cell = cellStart, cellEnd-1 !< loop over all elements - call DMPlexComputeCellGeometryAffineFEM(geomMesh,cell,pV0,pCellJ,pInvcellJ,detJ,ierr) - CHKERRQ(ierr) - qOffset = 0 - do qPt = 1, mesh_maxNips - do dirI = 1, dimPlex - mesh_ipCoordinates(dirI,qPt,cell+1) = pV0(dirI) - do dirJ = 1, dimPlex - mesh_ipCoordinates(dirI,qPt,cell+1) = mesh_ipCoordinates(dirI,qPt,cell+1) + & - pCellJ((dirI-1)*dimPlex+dirJ)*(qPoints(qOffset+dirJ) + 1.0) - enddo - enddo - qOffset = qOffset + dimPlex - enddo - enddo - -end subroutine mesh_FEM_build_ipCoordinates - - -!-------------------------------------------------------------------------------------------------- -!> @brief fake map node from FE ID to internal (consecutive) representation for node and element -!! Allocates global array 'mesh_mapFEtoCPnode' and 'mesh_mapFEtoCPelem' -!-------------------------------------------------------------------------------------------------- -subroutine mesh_FEM_mapNodesAndElems - use math, only: & - math_range - - implicit none - allocate (mesh_mapFEtoCPnode(2_pInt,mesh_Nnodes), source = 0_pInt) - allocate (mesh_mapFEtoCPelem(2_pInt,mesh_NcpElems), source = 0_pInt) - - mesh_mapFEtoCPnode = spread(math_range(mesh_Nnodes),1,2) - mesh_mapFEtoCPelem = spread(math_range(mesh_NcpElems),1,2) - -end subroutine mesh_FEM_mapNodesAndElems - - -end module mesh diff --git a/src/FEM_utilities.f90 b/src/FEM_utilities.f90 index 1b1c33b3a..4947fb0c7 100644 --- a/src/FEM_utilities.f90 +++ b/src/FEM_utilities.f90 @@ -141,7 +141,6 @@ use PETScis COMPONENT_MGTWIN_PHI_ID external :: & - MPI_Allreduce, & PetscOptionsInsertString, & PetscObjectSetName, & DMPlexGetHeightStratum, & diff --git a/src/meshFEM.f90 b/src/meshFEM.f90 index 7dc5c93af..ee11a37bd 100644 --- a/src/meshFEM.f90 +++ b/src/meshFEM.f90 @@ -97,7 +97,6 @@ use PETScis mesh_cellCenterCoordinates external :: & - MPI_Bcast, & DMPlexCreateFromFile, & DMPlexDistribute, & DMPlexCopyCoordinates, & From 7c683d4f3d49b38a337fcb85c97abd55a57be20b Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 09:02:03 +0200 Subject: [PATCH 36/88] updated tests for 38- and 36- branches --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index 737427a96..c44717258 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 737427a967e098e1cc82f69f5447fd1a02ffa855 +Subproject commit c4471725893e301044924eb0990e2ad619aa0a46 From f8ce2565c9541731d98b65fae507fad31235c809 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 09:13:20 +0200 Subject: [PATCH 37/88] compilation test for FEM solver active --- .gitlab-ci.yml | 30 ++++++++++++++++++++++++------ 1 file changed, 24 insertions(+), 6 deletions(-) diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 114580f8d..caa411bb8 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -3,8 +3,8 @@ stages: - prepareAll - preprocessing - postprocessing - - compileSpectralIntel - - compileSpectralGNU + - compilePETScIntel + - compilePETScGNU - prepareSpectral - spectral - compileMarc2017 @@ -186,8 +186,8 @@ Post_ParaviewRelated: - release ################################################################################################### -Compile_Intel: - stage: compileSpectralIntel +Compile_Spectral_Intel: + stage: compilePETScIntel script: - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel - SpectralAll_compile/test.py @@ -195,9 +195,18 @@ Compile_Intel: - master - release +Compile_FEM_Intel: + stage: compilePETScIntel + script: + - module load $IntelCompiler $MPICH_Intel $PETSc_MPICH_Intel + - FEM_compile/test.py + except: + - master + - release + ################################################################################################### -Compile_GNU: - stage: compileSpectralGNU +Compile_Spectral_GNU: + stage: compilePETScGNU script: - module load $GNUCompiler $MPICH_GNU $PETSc_MPICH_GNU - SpectralAll_compile/test.py @@ -205,6 +214,15 @@ Compile_GNU: - master - release +Compile_FEM_GNU: + stage: compilePETScGNU + script: + - module load $GNUCompiler $MPICH_GNU $PETSc_MPICH_GNU + - FEM_compile/test.py + except: + - master + - release + ################################################################################################### Compile_Intel_Prepare: stage: prepareSpectral From f29a5b3df3dbb1bfef75a26415710d5e56543237 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 13:15:44 +0200 Subject: [PATCH 38/88] not used at all --- src/FEM_zoo.f90 | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/FEM_zoo.f90 b/src/FEM_zoo.f90 index c34dfb449..e20efc2a8 100644 --- a/src/FEM_zoo.f90 +++ b/src/FEM_zoo.f90 @@ -41,8 +41,6 @@ subroutine FEM_Zoo_init #endif use IO, only: & IO_timeStamp - use math, only: & - math_binomial implicit none From b8d56ae320c9d66885a36e09100f91d5f92d0082 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 15:59:13 +0200 Subject: [PATCH 39/88] unfified interface for spectral and FEM solver Note: extension to load case and geometry is not added automatically anymore! --- src/DAMASK_spectral.f90 | 6 ++-- src/FEsolving.f90 | 9 +---- src/spectral_interface.f90 | 67 ++++++++++++++------------------------ 3 files changed, 29 insertions(+), 53 deletions(-) diff --git a/src/DAMASK_spectral.f90 b/src/DAMASK_spectral.f90 index 2ed94d06a..86c2f61e2 100644 --- a/src/DAMASK_spectral.f90 +++ b/src/DAMASK_spectral.f90 @@ -27,7 +27,7 @@ program DAMASK_spectral loadCaseFile, & geometryFile, & getSolverJobName, & - appendToOutFile + interface_appendToOutFile use IO, only: & IO_read, & IO_isBlank, & @@ -383,7 +383,7 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! write header of output file if (worldrank == 0) then - if (.not. appendToOutFile) then ! after restart, append to existing results file + if (.not. interface_appendToOutFile) then ! after restart, append to existing results file if (getCWD(workingDir)) call IO_error(106_pInt,ext_msg=trim(workingDir)) open(newunit=resUnit,file=trim(getSolverJobName())//& '.spectralOut',form='UNFORMATTED',status='REPLACE') @@ -431,7 +431,7 @@ program DAMASK_spectral call MPI_file_seek (resUnit,fileOffset,MPI_SEEK_SET,ierr) if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_seek') - if (.not. appendToOutFile) then ! if not restarting, write 0th increment + if (.not. interface_appendToOutFile) then ! if not restarting, write 0th increment write(6,'(1/,a)') ' ... writing initial configuration to file ........................' do i = 1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output outputIndex = int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, & ! QUESTION: why not starting i at 0 instead of murky 1? diff --git a/src/FEsolving.f90 b/src/FEsolving.f90 index 3853cb37f..f31500c26 100644 --- a/src/FEsolving.f90 +++ b/src/FEsolving.f90 @@ -81,20 +81,13 @@ subroutine FE_init modelName = getSolverJobName() #if defined(Spectral) || defined(FEM) - -#ifdef Spectral - restartInc = spectralRestartInc -#endif -#ifdef FEM - restartInc = FEMRestartInc -#endif + restartInc = interface_RestartInc if(restartInc < 0_pInt) then call IO_warning(warning_ID=34_pInt) restartInc = 0_pInt endif restartRead = restartInc > 0_pInt ! only read in if "true" restart requested - #else call IO_open_inputFile(FILEUNIT,modelName) rewind(FILEUNIT) diff --git a/src/spectral_interface.f90 b/src/spectral_interface.f90 index c3cb9141b..e859c0f5a 100644 --- a/src/spectral_interface.f90 +++ b/src/spectral_interface.f90 @@ -1,9 +1,11 @@ !-------------------------------------------------------------------------------------------------- +!> @author Jaeyong Jung, Max-Planck-Institut für Eisenforschung GmbH +!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH -!> @brief Interfacing between the spectral solver and the material subroutines provided +!> @brief Interfacing between the PETSc-based solvers and the material subroutines provided !! by DAMASK -!> @details Interfacing between the spectral solver and the material subroutines provided +!> @details Interfacing between the PETSc-based solvers and the material subroutines provided !> by DAMASK. Interpretating the command line arguments to get load case, geometry file, !> and working directory. !-------------------------------------------------------------------------------------------------- @@ -13,8 +15,8 @@ module DAMASK_interface implicit none private - logical, public, protected :: appendToOutFile = .false. !< Append to existing spectralOut file (in case of restart, not in case of regridding) - integer(pInt), public, protected :: spectralRestartInc = 0_pInt !< Increment at which calculation starts + logical, public, protected :: interface_appendToOutFile = .false. !< Append to existing spectralOut file (in case of restart, not in case of regridding) + integer(pInt), public, protected :: interface_restartInc = 0_pInt !< Increment at which calculation starts character(len=1024), public, protected :: & geometryFile = '', & !< parameter given for geometry file loadCaseFile = '' !< parameter given for load case file @@ -54,11 +56,11 @@ subroutine DAMASK_interface_init() implicit none character(len=1024) :: & commandLine, & !< command line call as string - loadcaseArg = '', & !< -l argument given to DAMASK_spectral.exe - geometryArg = '', & !< -g argument given to DAMASK_spectral.exe - workingDirArg = '', & !< -w argument given to DAMASK_spectral.exe - hostName, & !< name of machine on which DAMASK_spectral.exe is execute (might require export HOSTNAME) - userName, & !< name of user calling DAMASK_spectral.exe + loadcaseArg = '', & !< -l argument given to the executable + geometryArg = '', & !< -g argument given to the executable + workingDirArg = '', & !< -w argument given to the executable + hostName, & !< name of machine (might require export HOSTNAME) + userName, & !< name of user calling the executable tag integer :: & i, & @@ -110,7 +112,7 @@ subroutine DAMASK_interface_init() endif mainProcess call date_and_time(values = dateAndTime) - write(6,'(/,a)') ' <<<+- DAMASK_spectral -+>>>' + write(6,'(/,a)') ' <<<+- DAMASK_interface init -+>>>' write(6,'(a,/)') ' Roters et al., Computational Materials Science, 2018' write(6,'(/,a)') ' Version: '//DAMASKVERSION write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',& @@ -120,7 +122,6 @@ subroutine DAMASK_interface_init() dateAndTime(6),':',& dateAndTime(7) write(6,'(/,a,i4.1)') ' MPI processes: ',worldsize - write(6,'(/,a)') ' <<<+- DAMASK_interface init -+>>>' #include "compilation_info.f90" call get_command(commandLine) @@ -129,9 +130,8 @@ subroutine DAMASK_interface_init() select case(IIO_stringValue(commandLine,chunkPos,i)) ! extract key case ('-h','--help') write(6,'(a)') ' #######################################################################' - write(6,'(a)') ' DAMASK_spectral:' - write(6,'(a)') ' The spectral method boundary value problem solver for' - write(6,'(a)') ' the Düsseldorf Advanced Material Simulation Kit' + write(6,'(a)') ' DAMASK Command Line Interface:' + write(6,'(a)') ' For PETSc-based solvers for the Düsseldorf Advanced Material Simulation Kit' write(6,'(a,/)')' #######################################################################' write(6,'(a,/)')' Valid command line switches:' write(6,'(a)') ' --geom (-g, --geometry)' @@ -141,23 +141,14 @@ subroutine DAMASK_interface_init() write(6,'(a)') ' --help (-h)' write(6,'(/,a)')' -----------------------------------------------------------------------' write(6,'(a)') ' Mandatory arguments:' - write(6,'(/,a)')' --geom PathToGeomFile/NameOfGeom.geom' - write(6,'(a)') ' Specifies the location of the geometry definition file,' - write(6,'(a)') ' if no extension is given, .geom will be appended.' - write(6,'(a)') ' "PathToGeomFile" will be the working directory if not specified' - write(6,'(a)') ' via --workingdir.' - write(6,'(a)') ' Make sure the file "material.config" exists in the working' - write(6,'(a)') ' directory.' - write(6,'(a)') ' For further configuration place "numerics.config"' - write(6,'(a)')' and "numerics.config" in that directory.' - write(6,'(/,a)')' --load PathToLoadFile/NameOfLoadFile.load' - write(6,'(a)') ' Specifies the location of the load case definition file,' - write(6,'(a)') ' if no extension is given, .load will be appended.' + write(6,'(/,a)')' --geom PathToGeomFile/NameOfGeom' + write(6,'(a)') ' Specifies the location of the geometry definition file.' + write(6,'(/,a)')' --load PathToLoadFile/NameOfLoadFile' + write(6,'(a)') ' Specifies the location of the load case definition file.' write(6,'(/,a)')' -----------------------------------------------------------------------' write(6,'(a)') ' Optional arguments:' write(6,'(/,a)')' --workingdirectory PathToWorkingDirectory' - write(6,'(a)') ' Specifies the working directory and overwrites the default' - write(6,'(a)') ' "PathToGeomFile".' + write(6,'(a)') ' Specifies the working directory and overwrites the default ./' write(6,'(a)') ' Make sure the file "material.config" exists in the working' write(6,'(a)') ' directory.' write(6,'(a)') ' For further configuration place "numerics.config"' @@ -166,7 +157,7 @@ subroutine DAMASK_interface_init() write(6,'(a)') ' Reads in increment XX and continues with calculating' write(6,'(a)') ' increment XX+1 based on this.' write(6,'(a)') ' Appends to existing results file' - write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.spectralOut".' + write(6,'(a)') ' "NameOfGeom_NameOfLoadFile".' write(6,'(a)') ' Works only if the restart information for increment XX' write(6,'(a)') ' is available in the working directory.' write(6,'(/,a)')' -----------------------------------------------------------------------' @@ -182,8 +173,8 @@ subroutine DAMASK_interface_init() if (i < chunkPos(1)) workingDirArg = trim(IIO_stringValue(commandLine,chunkPos,i+1_pInt)) case ('-r', '--rs', '--restart') if (i < chunkPos(1)) then - spectralRestartInc = IIO_IntValue(commandLine,chunkPos,i+1_pInt) - appendToOutFile = .true. + interface_restartInc = IIO_IntValue(commandLine,chunkPos,i+1_pInt) + interface_appendToOutFile = .true. endif end select enddo @@ -210,9 +201,9 @@ subroutine DAMASK_interface_init() write(6,'(a,a)') ' Geometry file: ', trim(geometryFile) write(6,'(a,a)') ' Loadcase file: ', trim(loadCaseFile) write(6,'(a,a)') ' Solver job name: ', trim(getSolverJobName()) - if (SpectralRestartInc > 0_pInt) & - write(6,'(a,i6.6)') ' Restart from increment: ', spectralRestartInc - write(6,'(a,l1,/)') ' Append to result file: ', appendToOutFile + if (interface_restartInc > 0_pInt) & + write(6,'(a,i6.6)') ' Restart from increment: ', interface_restartInc + write(6,'(a,l1,/)') ' Append to result file: ', interface_appendToOutFile end subroutine DAMASK_interface_init @@ -288,14 +279,10 @@ character(len=1024) function getGeometryFile(geometryParameter) implicit none character(len=1024), intent(in) :: & geometryParameter - integer :: posExt, posSep external :: quit getGeometryFile = trim(geometryParameter) - posExt = scan(getGeometryFile,'.',back=.true.) - posSep = scan(getGeometryFile,'/',back=.true.) - if (posExt <= posSep) getGeometryFile = trim(getGeometryFile)//('.geom') if (scan(getGeometryFile,'/') /= 1) & getGeometryFile = trim(workingDirectory)//'/'//trim(getGeometryFile) @@ -313,14 +300,10 @@ character(len=1024) function getLoadCaseFile(loadCaseParameter) implicit none character(len=1024), intent(in) :: & loadCaseParameter - integer :: posExt, posSep external :: quit getLoadCaseFile = trim(loadCaseParameter) - posExt = scan(getLoadCaseFile,'.',back=.true.) - posSep = scan(getLoadCaseFile,'/',back=.true.) - if (posExt <= posSep) getLoadCaseFile = trim(getLoadCaseFile)//('.load') if (scan(getLoadCaseFile,'/') /= 1) & getLoadCaseFile = trim(workingDirectory)//'/'//trim(getLoadCaseFile) From 3e4c878304cd3ac35b060130829b81a9185fc779 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 16:09:40 +0200 Subject: [PATCH 40/88] using shared interface for spectral and FEM solver group_scalar seems inappropriate as integers are also scalars. renamed to group_float (is actually usually of double precision). think about better name, types should have a t prefix. tgroupFloat? --- PRIVATE | 2 +- src/CMakeLists.txt | 8 +- src/DAMASK_FEM.f90 | 3 +- ...ral_interface.f90 => DAMASK_interface.f90} | 0 src/FEM_interface.f90 | 470 ------------------ src/FEM_zoo.f90 | 4 +- src/material.f90 | 4 +- src/prec.f90 | 4 +- src/vacancyflux_cahnhilliard.f90 | 4 +- 9 files changed, 11 insertions(+), 488 deletions(-) rename src/{spectral_interface.f90 => DAMASK_interface.f90} (100%) delete mode 100644 src/FEM_interface.f90 diff --git a/PRIVATE b/PRIVATE index c44717258..50eb21714 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit c4471725893e301044924eb0990e2ad619aa0a46 +Subproject commit 50eb21714e2f501b111bb62096ebb6a5bfc6708a diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index 43381532b..f86aa9eee 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -17,13 +17,7 @@ list(APPEND OBJECTFILES $) add_library(PREC OBJECT "prec.f90") list(APPEND OBJECTFILES $) -if (PROJECT_NAME STREQUAL "DAMASK_spectral") - add_library(DAMASK_INTERFACE OBJECT "spectral_interface.f90") -elseif (PROJECT_NAME STREQUAL "DAMASK_FEM") - add_library(DAMASK_INTERFACE OBJECT "FEM_interface.f90") -else () - message (FATAL_ERROR "Build target (PROJECT_NAME) is not defined") -endif() +add_library(DAMASK_INTERFACE OBJECT "DAMASK_interface.f90") add_dependencies(DAMASK_INTERFACE PREC SYSTEM_ROUTINES) list(APPEND OBJECTFILES $) diff --git a/src/DAMASK_FEM.f90 b/src/DAMASK_FEM.f90 index b0f6e5d97..ee425585c 100644 --- a/src/DAMASK_FEM.f90 +++ b/src/DAMASK_FEM.f90 @@ -16,8 +16,7 @@ program DAMASK_FEM use DAMASK_interface, only: & DAMASK_interface_init, & loadCaseFile, & - getSolverJobName, & - appendToOutFile + getSolverJobName use IO, only: & IO_read, & IO_isBlank, & diff --git a/src/spectral_interface.f90 b/src/DAMASK_interface.f90 similarity index 100% rename from src/spectral_interface.f90 rename to src/DAMASK_interface.f90 diff --git a/src/FEM_interface.f90 b/src/FEM_interface.f90 deleted file mode 100644 index 0363ffdaa..000000000 --- a/src/FEM_interface.f90 +++ /dev/null @@ -1,470 +0,0 @@ -!-------------------------------------------------------------------------------------------------- -!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH -!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH -!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH -!> @brief Interfacing between the FEM solvers and the material subroutines provided -!! by DAMASK -!> @details Interfacing between the FEM solvers and the material subroutines provided -!> by DAMASK. Interpretating the command line arguments to the init routine to -!> get load case, geometry file, working directory, etc. -!-------------------------------------------------------------------------------------------------- -module DAMASK_interface - use prec, only: & - pInt - - implicit none - private - logical, public, protected :: appendToOutFile = .false. !< Append to existing output file - integer(pInt), public, protected :: FEMRestartInc = 0_pInt !< Increment at which calculation starts - character(len=1024), public, protected :: & - geometryFile = '', & !< parameter given for geometry file - loadCaseFile = '' !< parameter given for load case file - character(len=1024), private :: workingDirectory - - public :: & - getSolverJobName, & - DAMASK_interface_init - private :: & - setWorkingDirectory, & - getGeometryFile, & - getLoadCaseFile, & - rectifyPath, & - makeRelativePath, & - IIO_stringValue, & - IIO_intValue, & - IIO_stringPos -contains - -!-------------------------------------------------------------------------------------------------- -!> @brief initializes the solver by interpreting the command line arguments. Also writes -!! information on computation to screen -!-------------------------------------------------------------------------------------------------- -subroutine DAMASK_interface_init() - use, intrinsic :: & - iso_fortran_env -#include -#if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR!=9 -=================================================================================================== -========================= THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ========================= -=================================================================================================== -#endif - use PETScSys - use system_routines, only: & - getHostName - - implicit none - character(len=1024) :: & - commandLine, & !< command line call as string - loadcaseArg = '', & !< -l argument given to DAMASK_FEM.exe - geometryArg = '', & !< -g argument given to DAMASK_FEM.exe - workingDirArg = '', & !< -w argument given to DAMASK_FEM.exe - hostName, & !< name of machine on which DAMASK_FEM.exe is execute (might require export HOSTNAME) - userName, & !< name of user calling DAMASK_FEM.exe - tag - integer :: & - i, & -#ifdef _OPENMP - threadLevel, & -#endif - worldrank = 0, & - worldsize = 0 - integer, allocatable, dimension(:) :: & - chunkPos - integer, dimension(8) :: & - dateAndTime ! type default integer - PetscErrorCode :: ierr - logical :: error - external :: & - quit,& - PETScErrorF, & ! is called in the CHKERRQ macro - PETScInitialize - - open(6, encoding='UTF-8') ! for special characters in output - -!-------------------------------------------------------------------------------------------------- -! PETSc Init -#ifdef _OPENMP - ! If openMP is enabled, check if the MPI libary supports it and initialize accordingly. - ! Otherwise, the first call to PETSc will do the initialization. - call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,ierr);CHKERRQ(ierr) - if (threadLevel>>' - write(6,'(a,/)') ' Roters et al., Computational Materials Science, 2018' - write(6,'(/,a)') ' Version: '//DAMASKVERSION - write(6,'(a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',& - dateAndTime(2),'/',& - dateAndTime(1) - write(6,'(a,2(i2.2,a),i2.2)') ' Time: ',dateAndTime(5),':',& - dateAndTime(6),':',& - dateAndTime(7) - write(6,'(/,a,i4.1)') ' MPI processes: ',worldsize - write(6,'(/,a)') ' <<<+- DAMASK_interface init -+>>>' -#include "compilation_info.f90" - - call get_command(commandLine) - chunkPos = IIO_stringPos(commandLine) - do i = 2_pInt, chunkPos(1) - select case(IIO_stringValue(commandLine,chunkPos,i)) ! extract key - case ('-h','--help') - write(6,'(a)') ' #######################################################################' - write(6,'(a)') ' DAMASK_FEM:' - write(6,'(a)') ' FEM solvers for the Düsseldorf Advanced Material Simulation Kit' - write(6,'(a,/)')' #######################################################################' - write(6,'(a,/)')' Valid command line switches:' - write(6,'(a)') ' --geom (-g, --geometry)' - write(6,'(a)') ' --load (-l, --loadcase)' - write(6,'(a)') ' --workingdir (-w, --wd, --workingdirectory, -d, --directory)' - write(6,'(a)') ' --restart (-r, --rs)' - write(6,'(a)') ' --help (-h)' - write(6,'(/,a)')' -----------------------------------------------------------------------' - write(6,'(a)') ' Mandatory arguments:' - write(6,'(/,a)')' --geom PathToGeomFile/NameOfGeom.geom' - write(6,'(a)') ' Specifies the location of the geometry definition file,' - write(6,'(a)') ' if no extension is given, .geom will be appended.' - write(6,'(a)') ' "PathToGeomFile" will be the working directory if not specified' - write(6,'(a)') ' via --workingdir.' - write(6,'(a)') ' Make sure the file "material.config" exists in the working' - write(6,'(a)') ' directory.' - write(6,'(a)') ' For further configuration place "numerics.config"' - write(6,'(a)')' and "numerics.config" in that directory.' - write(6,'(/,a)')' --load PathToLoadFile/NameOfLoadFile.load' - write(6,'(a)') ' Specifies the location of the load case definition file,' - write(6,'(a)') ' if no extension is given, .load will be appended.' - write(6,'(/,a)')' -----------------------------------------------------------------------' - write(6,'(a)') ' Optional arguments:' - write(6,'(/,a)')' --workingdirectory PathToWorkingDirectory' - write(6,'(a)') ' Specifies the working directory and overwrites the default' - write(6,'(a)') ' "PathToGeomFile".' - write(6,'(a)') ' Make sure the file "material.config" exists in the working' - write(6,'(a)') ' directory.' - write(6,'(a)') ' For further configuration place "numerics.config"' - write(6,'(a)')' and "debug.config" in that directory.' - write(6,'(/,a)')' --restart XX' - write(6,'(a)') ' Reads in increment XX and continues with calculating' - write(6,'(a)') ' increment XX+1 based on this.' - write(6,'(a)') ' Appends to existing results file' - write(6,'(a)') ' "NameOfGeom_NameOfLoadFile.YYYYYYYYYYYYYYYYYYYYYYYYYYYYYYY".' - write(6,'(a)') ' Works only if the restart information for increment XX' - write(6,'(a)') ' is available in the working directory.' - write(6,'(/,a)')' -----------------------------------------------------------------------' - write(6,'(a)') ' Help:' - write(6,'(/,a)')' --help' - write(6,'(a,/)')' Prints this message and exits' - call quit(0_pInt) ! normal Termination - case ('-l', '--load', '--loadcase') - if ( i < chunkPos(1)) loadcaseArg = trim(IIO_stringValue(commandLine,chunkPos,i+1_pInt)) - case ('-g', '--geom', '--geometry') - if (i < chunkPos(1)) geometryArg = trim(IIO_stringValue(commandLine,chunkPos,i+1_pInt)) - case ('-w', '-d', '--wd', '--directory', '--workingdir', '--workingdirectory') - if (i < chunkPos(1)) workingDirArg = trim(IIO_stringValue(commandLine,chunkPos,i+1_pInt)) - case ('-r', '--rs', '--restart') - if (i < chunkPos(1)) then - FEMRestartInc = IIO_IntValue(commandLine,chunkPos,i+1_pInt) - appendToOutFile = .true. - endif - end select - enddo - - if (len_trim(loadcaseArg) == 0 .or. len_trim(geometryArg) == 0) then - write(6,'(a)') ' Please specify geometry AND load case (-h for help)' - call quit(1_pInt) - endif - - workingDirectory = trim(setWorkingDirectory(trim(workingDirArg))) - geometryFile = getGeometryFile(geometryArg) - loadCaseFile = getLoadCaseFile(loadCaseArg) - - call get_environment_variable('USER',userName) - error = getHostName(hostName) - write(6,'(a,a)') ' Host name: ', trim(hostName) - write(6,'(a,a)') ' User name: ', trim(userName) - write(6,'(a,a)') ' Command line call: ', trim(commandLine) - if (len(trim(workingDirArg)) > 0) & - write(6,'(a,a)') ' Working dir argument: ', trim(workingDirArg) - write(6,'(a,a)') ' Geometry argument: ', trim(geometryArg) - write(6,'(a,a)') ' Loadcase argument: ', trim(loadcaseArg) - write(6,'(a,a)') ' Working directory: ', trim(workingDirectory) - write(6,'(a,a)') ' Geometry file: ', trim(geometryFile) - write(6,'(a,a)') ' Loadcase file: ', trim(loadCaseFile) - write(6,'(a,a)') ' Solver job name: ', trim(getSolverJobName()) - if (FEMRestartInc > 0_pInt) & - write(6,'(a,i6.6)') ' Restart from increment: ', FEMRestartInc - write(6,'(a,l1,/)') ' Append to result file: ', appendToOutFile - -end subroutine DAMASK_interface_init - - -!-------------------------------------------------------------------------------------------------- -!> @brief extract working directory from given argument or from location of geometry file, -!! possibly converting relative arguments to absolut path -!-------------------------------------------------------------------------------------------------- -character(len=1024) function setWorkingDirectory(workingDirectoryArg) - use system_routines, only: & - getCWD, & - setCWD - - implicit none - character(len=*), intent(in) :: workingDirectoryArg !< working directory argument - logical :: error - external :: quit - - wdGiven: if (len(workingDirectoryArg)>0) then - absolutePath: if (workingDirectoryArg(1:1) == '/') then - setWorkingDirectory = workingDirectoryArg - else absolutePath - error = getCWD(setWorkingDirectory) - if (error) call quit(1_pInt) - setWorkingDirectory = trim(setWorkingDirectory)//'/'//workingDirectoryArg - endif absolutePath - else wdGiven - error = getCWD(setWorkingDirectory) ! relative path given as command line argument - if (error) call quit(1_pInt) - endif wdGiven - - setWorkingDirectory = trim(rectifyPath(setWorkingDirectory)) - - error = setCWD(trim(setWorkingDirectory)) - if(error) then - write(6,'(a20,a,a16)') ' working directory "',trim(setWorkingDirectory),'" does not exist' - call quit(1_pInt) - endif - -end function setWorkingDirectory - - -!-------------------------------------------------------------------------------------------------- -!> @brief solver job name (no extension) as combination of geometry and load case name -!-------------------------------------------------------------------------------------------------- -character(len=1024) function getSolverJobName() - - implicit none - integer :: posExt,posSep - character(len=1024) :: tempString - - - tempString = geometryFile - posExt = scan(tempString,'.',back=.true.) - posSep = scan(tempString,'/',back=.true.) - - getSolverJobName = tempString(posSep+1:posExt-1) - - tempString = loadCaseFile - posExt = scan(tempString,'.',back=.true.) - posSep = scan(tempString,'/',back=.true.) - - getSolverJobName = trim(getSolverJobName)//'_'//tempString(posSep+1:posExt-1) - -end function getSolverJobName - - -!-------------------------------------------------------------------------------------------------- -!> @brief basename of geometry file with extension from command line arguments -!-------------------------------------------------------------------------------------------------- -character(len=1024) function getGeometryFile(geometryParameter) - - implicit none - character(len=1024), intent(in) :: & - geometryParameter - integer :: posExt, posSep - external :: quit - - getGeometryFile = trim(geometryParameter) - posExt = scan(getGeometryFile,'.',back=.true.) - posSep = scan(getGeometryFile,'/',back=.true.) - - if (posExt <= posSep) getGeometryFile = trim(getGeometryFile)//('.geom') - if (scan(getGeometryFile,'/') /= 1) & - getGeometryFile = trim(workingDirectory)//'/'//trim(getGeometryFile) - - getGeometryFile = makeRelativePath(workingDirectory, getGeometryFile) - - -end function getGeometryFile - - -!-------------------------------------------------------------------------------------------------- -!> @brief relative path of loadcase from command line arguments -!-------------------------------------------------------------------------------------------------- -character(len=1024) function getLoadCaseFile(loadCaseParameter) - - implicit none - character(len=1024), intent(in) :: & - loadCaseParameter - integer :: posExt, posSep - external :: quit - - getLoadCaseFile = trim(loadCaseParameter) - posExt = scan(getLoadCaseFile,'.',back=.true.) - posSep = scan(getLoadCaseFile,'/',back=.true.) - - if (posExt <= posSep) getLoadCaseFile = trim(getLoadCaseFile)//('.load') - if (scan(getLoadCaseFile,'/') /= 1) & - getLoadCaseFile = trim(workingDirectory)//'/'//trim(getLoadCaseFile) - - getLoadCaseFile = makeRelativePath(workingDirectory, getLoadCaseFile) - -end function getLoadCaseFile - - -!-------------------------------------------------------------------------------------------------- -!> @brief remove ../, /./, and // from path. -!> @details works only if absolute path is given -!-------------------------------------------------------------------------------------------------- -function rectifyPath(path) - - implicit none - character(len=*) :: path - character(len=len_trim(path)) :: rectifyPath - integer :: i,j,k,l ! no pInt - -!-------------------------------------------------------------------------------------------------- -! remove /./ from path - l = len_trim(path) - rectifyPath = path - do i = l,3,-1 - if (rectifyPath(i-2:i) == '/./') rectifyPath(i-1:l) = rectifyPath(i+1:l)//' ' - enddo - -!-------------------------------------------------------------------------------------------------- -! remove // from path - l = len_trim(path) - rectifyPath = path - do i = l,2,-1 - if (rectifyPath(i-1:i) == '//') rectifyPath(i-1:l) = rectifyPath(i:l)//' ' - enddo - -!-------------------------------------------------------------------------------------------------- -! remove ../ and corresponding directory from rectifyPath - l = len_trim(rectifyPath) - i = index(rectifyPath(i:l),'../') - j = 0 - do while (i > j) - j = scan(rectifyPath(1:i-2),'/',back=.true.) - rectifyPath(j+1:l) = rectifyPath(i+3:l)//repeat(' ',2+i-j) - if (rectifyPath(j+1:j+1) == '/') then !search for '//' that appear in case of XXX/../../XXX - k = len_trim(rectifyPath) - rectifyPath(j+1:k-1) = rectifyPath(j+2:k) - rectifyPath(k:k) = ' ' - endif - i = j+index(rectifyPath(j+1:l),'../') - enddo - if(len_trim(rectifyPath) == 0) rectifyPath = '/' - -end function rectifyPath - - -!-------------------------------------------------------------------------------------------------- -!> @brief relative path from absolute a to absolute b -!-------------------------------------------------------------------------------------------------- -character(len=1024) function makeRelativePath(a,b) - - implicit none - character (len=*), intent(in) :: a,b - character (len=1024) :: a_cleaned,b_cleaned - integer :: i,posLastCommonSlash,remainingSlashes !no pInt - - posLastCommonSlash = 0 - remainingSlashes = 0 - a_cleaned = rectifyPath(trim(a)//'/') - b_cleaned = rectifyPath(b) - - do i = 1, min(1024,len_trim(a_cleaned),len_trim(rectifyPath(b_cleaned))) - if (a_cleaned(i:i) /= b_cleaned(i:i)) exit - if (a_cleaned(i:i) == '/') posLastCommonSlash = i - enddo - do i = posLastCommonSlash+1,len_trim(a_cleaned) - if (a_cleaned(i:i) == '/') remainingSlashes = remainingSlashes + 1 - enddo - - makeRelativePath = repeat('..'//'/',remainingSlashes)//b_cleaned(posLastCommonSlash+1:len_trim(b_cleaned)) - -end function makeRelativePath - - -!-------------------------------------------------------------------------------------------------- -!> @brief taken from IO, check IO_stringValue for documentation -!-------------------------------------------------------------------------------------------------- -pure function IIO_stringValue(string,chunkPos,myChunk) - - implicit none - integer(pInt), dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string - integer(pInt), intent(in) :: myChunk !< position number of desired chunk - character(len=chunkPos(myChunk*2+1)-chunkPos(myChunk*2)+1) :: IIO_stringValue - character(len=*), intent(in) :: string !< raw input with known start and end of each chunk - - IIO_stringValue = string(chunkPos(myChunk*2):chunkPos(myChunk*2+1)) - -end function IIO_stringValue - - -!-------------------------------------------------------------------------------------------------- -!> @brief taken from IO, check IO_intValue for documentation -!-------------------------------------------------------------------------------------------------- -integer(pInt) pure function IIO_intValue(string,chunkPos,myChunk) - - implicit none - character(len=*), intent(in) :: string !< raw input with known start and end of each chunk - integer(pInt), intent(in) :: myChunk !< position number of desired sub string - integer(pInt), dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string - - - valuePresent: if (myChunk > chunkPos(1) .or. myChunk < 1_pInt) then - IIO_intValue = 0_pInt - else valuePresent - read(UNIT=string(chunkPos(myChunk*2):chunkPos(myChunk*2+1)),ERR=100,FMT=*) IIO_intValue - endif valuePresent - return -100 IIO_intValue = huge(1_pInt) - -end function IIO_intValue - - -!-------------------------------------------------------------------------------------------------- -!> @brief taken from IO, check IO_stringPos for documentation -!-------------------------------------------------------------------------------------------------- -pure function IIO_stringPos(string) - - implicit none - integer(pInt), dimension(:), allocatable :: IIO_stringPos - character(len=*), intent(in) :: string !< string in which chunks are searched for - - character(len=*), parameter :: SEP=achar(44)//achar(32)//achar(9)//achar(10)//achar(13) ! comma and whitespaces - integer :: left, right ! no pInt (verify and scan return default integer) - - allocate(IIO_stringPos(1), source=0_pInt) - right = 0 - - do while (verify(string(right+1:),SEP)>0) - left = right + verify(string(right+1:),SEP) - right = left + scan(string(left:),SEP) - 2 - if ( string(left:left) == '#' ) exit - IIO_stringPos = [IIO_stringPos,int(left, pInt), int(right, pInt)] - IIO_stringPos(1) = IIO_stringPos(1)+1_pInt - enddo - -end function IIO_stringPos - -end module diff --git a/src/FEM_zoo.f90 b/src/FEM_zoo.f90 index e20efc2a8..67c518c47 100644 --- a/src/FEM_zoo.f90 +++ b/src/FEM_zoo.f90 @@ -3,7 +3,7 @@ !> @brief Interpolation data used by the FEM solver !-------------------------------------------------------------------------------------------------- module FEM_Zoo - use prec, only: pReal, pInt, p_vec + use prec, only: pReal, pInt, group_float implicit none private @@ -20,7 +20,7 @@ module FEM_Zoo -1.0_pReal, -1.0_pReal, 1.0_pReal], shape=[3,4]) integer(pInt), dimension(3,maxOrder), public, protected :: & FEM_Zoo_nQuadrature !< number of quadrature points for a given spatial dimension(1-3) and interpolation order(1-maxOrder) - type(p_vec), dimension(3,maxOrder), public, protected :: & + type(group_float), dimension(3,maxOrder), public, protected :: & FEM_Zoo_QuadratureWeights, & !< quadrature weights for each quadrature rule FEM_Zoo_QuadraturePoints !< quadrature point coordinates (in simplical system) for each quadrature rule diff --git a/src/material.f90 b/src/material.f90 index c2c52aaa6..bc267bd60 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -16,7 +16,7 @@ module material tSourceState, & tHomogMapping, & tPhaseMapping, & - group_scalar, & + group_float, & group_int implicit none @@ -268,7 +268,7 @@ module material porosityMapping, & !< mapping for porosity state/fields hydrogenfluxMapping !< mapping for hydrogen conc state/fields - type(group_scalar), allocatable, dimension(:), public :: & + type(group_float), allocatable, dimension(:), public :: & temperature, & !< temperature field damage, & !< damage field vacancyConc, & !< vacancy conc field diff --git a/src/prec.f90 b/src/prec.f90 index caf59cfe8..cfbc71fec 100644 --- a/src/prec.f90 +++ b/src/prec.f90 @@ -28,9 +28,9 @@ module prec integer(pInt), allocatable, dimension(:) :: realloc_lhs_test - type, public :: group_scalar !< variable length datatype used for storage of state + type, public :: group_float !< variable length datatype used for storage of state real(pReal), dimension(:), pointer :: p - end type group_scalar + end type group_float type, public :: group_int integer(pInt), dimension(:), pointer :: p diff --git a/src/vacancyflux_cahnhilliard.f90 b/src/vacancyflux_cahnhilliard.f90 index 96fd50d64..ae5bd1cbc 100644 --- a/src/vacancyflux_cahnhilliard.f90 +++ b/src/vacancyflux_cahnhilliard.f90 @@ -7,7 +7,7 @@ module vacancyflux_cahnhilliard use prec, only: & pReal, & pInt, & - group_scalar + group_float implicit none private @@ -26,7 +26,7 @@ module vacancyflux_cahnhilliard real(pReal), dimension(:), allocatable, private :: & vacancyflux_cahnhilliard_flucAmplitude - type(group_scalar), dimension(:), allocatable, private :: & + type(group_float), dimension(:), allocatable, private :: & vacancyflux_cahnhilliard_thermalFluc real(pReal), parameter, private :: & From e3e905938e4770e16969af436752df88618a184b Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 16:23:05 +0200 Subject: [PATCH 41/88] all elements are CP elements --- src/meshFEM.f90 | 85 ++----------------------------------------------- 1 file changed, 3 insertions(+), 82 deletions(-) diff --git a/src/meshFEM.f90 b/src/meshFEM.f90 index ee11a37bd..141b1b0a9 100644 --- a/src/meshFEM.f90 +++ b/src/meshFEM.f90 @@ -54,17 +54,11 @@ use PETScis logical, dimension(3), public, protected :: mesh_periodicSurface !< flag indicating periodic outer surfaces (used for fluxes) - integer(pInt), dimension(:,:), allocatable, target, private :: & - mesh_mapFEtoCPelem, & !< [sorted FEid, corresponding CPid] - mesh_mapFEtoCPnode !< [sorted FEid, corresponding CPid] - DM, public :: geomMesh integer(pInt), dimension(:), allocatable, public, protected :: & mesh_boundaries -! These definitions should actually reside in the FE-solver specific part (different for MARC/ABAQUS) -! Hence, I suggest to prefix with "FE_" integer(pInt), parameter, public :: & FE_Nelemtypes = 1_pInt, & @@ -91,7 +85,6 @@ use PETScis public :: & mesh_init, & - mesh_FEasCP, & mesh_FEM_build_ipVolumes, & mesh_FEM_build_ipCoordinates, & mesh_cellCenterCoordinates @@ -161,8 +154,6 @@ subroutine mesh_init(ip,el) write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - if (allocated(mesh_mapFEtoCPelem)) deallocate(mesh_mapFEtoCPelem) - if (allocated(mesh_mapFEtoCPnode)) deallocate(mesh_mapFEtoCPnode) if (allocated(mesh_node0)) deallocate(mesh_node0) if (allocated(mesh_node)) deallocate(mesh_node) if (allocated(mesh_element)) deallocate(mesh_element) @@ -232,7 +223,6 @@ subroutine mesh_init(ip,el) call DMGetStratumSize(geomMesh,'depth',0,mesh_Nnodes,ierr) CHKERRQ(ierr) mesh_NcpElems = mesh_Nelems - call mesh_FEM_mapNodesAndElems FE_Nips(FE_geomtype(1_pInt)) = FEM_Zoo_nQuadrature(dimPlex,integrationOrder) mesh_maxNnodes = FE_Nnodes(1_pInt) @@ -243,8 +233,8 @@ subroutine mesh_init(ip,el) allocate (mesh_element (4_pInt+mesh_maxNnodes,mesh_NcpElems)); mesh_element = 0_pInt do j = 1, mesh_NcpElems mesh_element( 1,j) = j - mesh_element( 2,j) = 1_pInt ! elem type - mesh_element( 3,j) = 1_pInt ! homogenization + mesh_element( 2,j) = 1_pInt ! elem type + mesh_element( 3,j) = 1_pInt ! homogenization call DMGetLabelValue(geomMesh,'material',j-1,mesh_element(4,j),ierr) CHKERRQ(ierr) end do @@ -264,60 +254,10 @@ subroutine mesh_init(ip,el) if (allocated(calcMode)) deallocate(calcMode) allocate(calcMode(mesh_maxNips,mesh_NcpElems)) calcMode = .false. ! pretend to have collected what first call is asking (F = I) - calcMode(ip,mesh_FEasCP('elem',el)) = .true. ! first ip,el needs to be already pingponged to "calc" + calcMode(ip,el) = .true. ! first ip,el needs to be already pingponged to "calc" end subroutine mesh_init -!-------------------------------------------------------------------------------------------------- -!> @brief Gives the FE to CP ID mapping by binary search through lookup array -!! valid questions (what) are 'elem', 'node' -!-------------------------------------------------------------------------------------------------- -integer(pInt) function mesh_FEasCP(what,myID) - use IO, only: & - IO_lc - - implicit none - character(len=*), intent(in) :: what - integer(pInt), intent(in) :: myID - - integer(pInt), dimension(:,:), pointer :: lookupMap - integer(pInt) :: lower,upper,center - - mesh_FEasCP = 0_pInt - select case(IO_lc(what(1:4))) - case('elem') - lookupMap => mesh_mapFEtoCPelem - case('node') - lookupMap => mesh_mapFEtoCPnode - case default - return - endselect - - lower = 1_pInt - upper = int(size(lookupMap,2_pInt),pInt) - - if (lookupMap(1_pInt,lower) == myID) then ! check at bounds QUESTION is it valid to extend bounds by 1 and just do binary search w/o init check at bounds? - mesh_FEasCP = lookupMap(2_pInt,lower) - return - elseif (lookupMap(1_pInt,upper) == myID) then - mesh_FEasCP = lookupMap(2_pInt,upper) - return - endif - - binarySearch: do while (upper-lower > 1_pInt) - center = (lower+upper)/2_pInt - if (lookupMap(1_pInt,center) < myID) then - lower = center - elseif (lookupMap(1_pInt,center) > myID) then - upper = center - else - mesh_FEasCP = lookupMap(2_pInt,center) - exit - endif - enddo binarySearch - -end function mesh_FEasCP - !-------------------------------------------------------------------------------------------------- !> @brief Calculates cell center coordinates. @@ -421,23 +361,4 @@ subroutine mesh_FEM_build_ipCoordinates(dimPlex,qPoints) end subroutine mesh_FEM_build_ipCoordinates - -!-------------------------------------------------------------------------------------------------- -!> @brief fake map node from FE ID to internal (consecutive) representation for node and element -!! Allocates global array 'mesh_mapFEtoCPnode' and 'mesh_mapFEtoCPelem' -!-------------------------------------------------------------------------------------------------- -subroutine mesh_FEM_mapNodesAndElems - use math, only: & - math_range - - implicit none - allocate (mesh_mapFEtoCPnode(2_pInt,mesh_Nnodes), source = 0_pInt) - allocate (mesh_mapFEtoCPelem(2_pInt,mesh_NcpElems), source = 0_pInt) - - mesh_mapFEtoCPnode = spread(math_range(mesh_Nnodes),1,2) - mesh_mapFEtoCPelem = spread(math_range(mesh_NcpElems),1,2) - -end subroutine mesh_FEM_mapNodesAndElems - - end module mesh From 93562d5142532cf5c410cad183a6ff2447866fb7 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 16:42:47 +0200 Subject: [PATCH 42/88] mapping of elements etc not needed for PETSc-based FEM and spectral solvers --- src/mesh.f90 | 33 ++++++++++----------------------- src/meshFEM.f90 | 14 +++----------- 2 files changed, 13 insertions(+), 34 deletions(-) diff --git a/src/mesh.f90 b/src/mesh.f90 index 5606b656b..4e72ba73e 100644 --- a/src/mesh.f90 +++ b/src/mesh.f90 @@ -95,9 +95,11 @@ module mesh integer(pInt), dimension(:,:), allocatable, private :: & mesh_cellnodeParent !< cellnode's parent element ID, cellnode's intra-element ID +#if defined(Marc4DAMASK) || defined(Abaqus) integer(pInt), dimension(:,:), allocatable, target, private :: & mesh_mapFEtoCPelem, & !< [sorted FEid, corresponding CPid] mesh_mapFEtoCPnode !< [sorted FEid, corresponding CPid] +#endif integer(pInt),dimension(:,:,:), allocatable, private :: & mesh_cell !< cell connectivity for each element,ip/cell @@ -402,7 +404,9 @@ module mesh public :: & mesh_init, & +#if defined(Marc4DAMASK) || defined(Abaqus) mesh_FEasCP, & +#endif mesh_build_cellnodes, & mesh_build_ipVolumes, & mesh_build_ipCoordinates, & @@ -420,7 +424,6 @@ module mesh #ifdef Spectral mesh_spectral_getHomogenization, & mesh_spectral_count, & - mesh_spectral_mapNodesAndElems, & mesh_spectral_count_cpSizes, & mesh_spectral_build_nodes, & mesh_spectral_build_elements, & @@ -552,8 +555,6 @@ subroutine mesh_init(ip,el) if (myDebug) write(6,'(a)') ' Grid partitioned'; flush(6) call mesh_spectral_count() if (myDebug) write(6,'(a)') ' Counted nodes/elements'; flush(6) - call mesh_spectral_mapNodesAndElems - if (myDebug) write(6,'(a)') ' Mapped nodes and elements'; flush(6) call mesh_spectral_count_cpSizes if (myDebug) write(6,'(a)') ' Built CP statistics'; flush(6) call mesh_spectral_build_nodes() @@ -659,12 +660,16 @@ subroutine mesh_init(ip,el) allocate(calcMode(mesh_maxNips,mesh_NcpElems)) calcMode = .false. ! pretend to have collected what first call is asking (F = I) +#if defined(Marc4DAMASK) || defined(Abaqus) calcMode(ip,mesh_FEasCP('elem',el)) = .true. ! first ip,el needs to be already pingponged to "calc" - +#else + calcMode(ip,el) = .true. ! first ip,el needs to be already pingponged to "calc" +#endif end subroutine mesh_init +#if defined(Marc4DAMASK) || defined(Abaqus) !-------------------------------------------------------------------------------------------------- !> @brief Gives the FE to CP ID mapping by binary search through lookup array !! valid questions (what) are 'elem', 'node' @@ -713,7 +718,7 @@ integer(pInt) function mesh_FEasCP(what,myID) enddo binarySearch end function mesh_FEasCP - +#endif !-------------------------------------------------------------------------------------------------- !> @brief Split CP elements into cells. @@ -1188,24 +1193,6 @@ subroutine mesh_spectral_count() end subroutine mesh_spectral_count -!-------------------------------------------------------------------------------------------------- -!> @brief fake map node from FE ID to internal (consecutive) representation for node and element -!! Allocates global array 'mesh_mapFEtoCPnode' and 'mesh_mapFEtoCPelem' -!-------------------------------------------------------------------------------------------------- -subroutine mesh_spectral_mapNodesAndElems - use math, only: & - math_range - - implicit none - allocate (mesh_mapFEtoCPnode(2_pInt,mesh_Nnodes), source = 0_pInt) - allocate (mesh_mapFEtoCPelem(2_pInt,mesh_NcpElems), source = 0_pInt) - - mesh_mapFEtoCPnode = spread(math_range(mesh_Nnodes),1,2) - mesh_mapFEtoCPelem = spread(math_range(mesh_NcpElems),1,2) - -end subroutine mesh_spectral_mapNodesAndElems - - !-------------------------------------------------------------------------------------------------- !> @brief Gets maximum count of nodes, IPs, IP neighbors, and subNodes among cpElements. !! Sets global values 'mesh_maxNnodes', 'mesh_maxNips', 'mesh_maxNipNeighbors', diff --git a/src/meshFEM.f90 b/src/meshFEM.f90 index 141b1b0a9..7d79dd46d 100644 --- a/src/meshFEM.f90 +++ b/src/meshFEM.f90 @@ -154,12 +154,6 @@ subroutine mesh_init(ip,el) write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" - if (allocated(mesh_node0)) deallocate(mesh_node0) - if (allocated(mesh_node)) deallocate(mesh_node) - if (allocated(mesh_element)) deallocate(mesh_element) - if (allocated(mesh_ipCoordinates)) deallocate(mesh_ipCoordinates) - if (allocated(mesh_ipVolume)) deallocate(mesh_ipVolume) - call DMPlexCreateFromFile(PETSC_COMM_WORLD,geometryFile,PETSC_TRUE,globalMesh,ierr) CHKERRQ(ierr) call DMGetDimension(globalMesh,dimPlex,ierr) @@ -334,11 +328,9 @@ subroutine mesh_FEM_build_ipCoordinates(dimPlex,qPoints) PetscInt :: cellStart, cellEnd, cell, qPt, dirI, dirJ, qOffset PetscErrorCode :: ierr - if (.not. allocated(mesh_ipCoordinates)) then - allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems)) - mesh_ipCoordinates = 0.0_pReal - endif - + + allocate(mesh_ipCoordinates(3,mesh_maxNips,mesh_NcpElems),source=0.0_pReal) + pV0 => v0 pCellJ => cellJ pInvcellJ => invcellJ From dbed7056e5d96847b5ce23f6b03c319458973220 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 17:07:20 +0200 Subject: [PATCH 43/88] [skip sc] cleaning --- src/CPFEM2.f90 | 12 +----------- src/FEM_utilities.f90 | 3 +-- 2 files changed, 2 insertions(+), 13 deletions(-) diff --git a/src/CPFEM2.f90 b/src/CPFEM2.f90 index 9f75bf8c6..89e65f5fd 100644 --- a/src/CPFEM2.f90 +++ b/src/CPFEM2.f90 @@ -196,7 +196,7 @@ end subroutine CPFEM_init !-------------------------------------------------------------------------------------------------- -!> @brief perform initialization at first call, update variables and call the actual material model +!> @brief forwards data after successful increment !-------------------------------------------------------------------------------------------------- subroutine CPFEM_age() use prec, only: & @@ -212,16 +212,6 @@ subroutine CPFEM_age() debug_levelSelective use FEsolving, only: & restartWrite - use math, only: & - math_identity2nd, & - math_mul33x33, & - math_det33, & - math_transpose33, & - math_I3, & - math_Mandel3333to66, & - math_Mandel66to3333, & - math_Mandel33to6, & - math_Mandel6to33 use material, only: & plasticState, & sourceState, & diff --git a/src/FEM_utilities.f90 b/src/FEM_utilities.f90 index 4947fb0c7..f911835ac 100644 --- a/src/FEM_utilities.f90 +++ b/src/FEM_utilities.f90 @@ -469,8 +469,7 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData) real(pReal) :: defgradDetMin, defgradDetMax, defgradDet PetscErrorCode :: ierr - if (worldrank == 0) & - write(6,'(/,a)') ' ... evaluating constitutive response ......................................' + write(6,'(/,a)') ' ... evaluating constitutive response ......................................' age = .False. if (forwardData) then ! aging results From e47677738a8166a21abfe7db7b0558056e5c5aa4 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 17:57:15 +0200 Subject: [PATCH 44/88] more verbose error --- src/DAMASK_interface.f90 | 17 ++++++++++++++++- 1 file changed, 16 insertions(+), 1 deletion(-) diff --git a/src/DAMASK_interface.f90 b/src/DAMASK_interface.f90 index e859c0f5a..f5e585b7e 100644 --- a/src/DAMASK_interface.f90 +++ b/src/DAMASK_interface.f90 @@ -45,8 +45,23 @@ subroutine DAMASK_interface_init() iso_fortran_env #include #if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR!=9 -=================================================================================================== +=================================================================================================== + 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x +=================================================================================================== +======= THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x =========================================== +========== THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ======================================== +============= THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ===================================== +================ THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ================================== +=================== THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x =============================== +====================== THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ============================ ========================= THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ========================= +============================ THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ====================== +=============================== THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x =================== +================================== THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ================ +===================================== THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ============= +======================================== THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x ========== +=================================================================================================== + 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x =================================================================================================== #endif use PETScSys From c78396dd781c4009525d77f280a49b7808f8e1a4 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 22:11:53 +0200 Subject: [PATCH 45/88] randomized FILEUNIT matrix inversion error when numerics.config is not there or not present very strange --- src/constitutive.f90 | 2 +- src/debug.f90 | 2 +- src/material.f90 | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/constitutive.f90 b/src/constitutive.f90 index 7833f70cf..ce09c86a0 100644 --- a/src/constitutive.f90 +++ b/src/constitutive.f90 @@ -138,7 +138,7 @@ subroutine constitutive_init() use kinematics_hydrogen_strain implicit none - integer(pInt), parameter :: FILEUNIT = 200_pInt + integer(pInt), parameter :: FILEUNIT = 204_pInt integer(pInt) :: & o, & !< counter in output loop ph, & !< counter in phase loop diff --git a/src/debug.f90 b/src/debug.f90 index 55cc62ca0..2a4edf28e 100644 --- a/src/debug.f90 +++ b/src/debug.f90 @@ -102,7 +102,7 @@ subroutine debug_init IO_EOF implicit none - integer(pInt), parameter :: FILEUNIT = 300_pInt + integer(pInt), parameter :: FILEUNIT = 330_pInt integer(pInt) :: i, what integer(pInt), allocatable, dimension(:) :: chunkPos diff --git a/src/material.f90 b/src/material.f90 index c2c52aaa6..4c5a9ed74 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -370,7 +370,7 @@ subroutine material_init() FE_geomtype implicit none - integer(pInt), parameter :: FILEUNIT = 200_pInt + integer(pInt), parameter :: FILEUNIT = 210_pInt integer(pInt) :: m,c,h, myDebug, myPhase, myHomog integer(pInt) :: & g, & !< grain number From 87a8a9536ba0fc9dd9f084df8fe7e1a358f30277 Mon Sep 17 00:00:00 2001 From: Philip Eisenlohr Date: Mon, 20 Aug 2018 16:34:43 -0400 Subject: [PATCH 46/88] absTol for divergence was way too tight --- src/numerics.f90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/numerics.f90 b/src/numerics.f90 index 56da2041e..6866a89ad 100644 --- a/src/numerics.f90 +++ b/src/numerics.f90 @@ -94,7 +94,7 @@ module numerics ! spectral parameters: #ifdef Spectral real(pReal), protected, public :: & - err_div_tolAbs = 1.0e-10_pReal, & !< absolute tolerance for equilibrium + err_div_tolAbs = 1.0e-4_pReal, & !< absolute tolerance for equilibrium err_div_tolRel = 5.0e-4_pReal, & !< relative tolerance for equilibrium err_curl_tolAbs = 1.0e-10_pReal, & !< absolute tolerance for compatibility err_curl_tolRel = 5.0e-4_pReal, & !< relative tolerance for compatibility From 69ad600916f44a701c5d1777dfe7f818c8e0b7b3 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 22:36:55 +0200 Subject: [PATCH 47/88] more explicit file opening still having trouble with Gfortran 7.3 and no numerics.config --- src/IO.f90 | 25 +++++++++++++++---------- 1 file changed, 15 insertions(+), 10 deletions(-) diff --git a/src/IO.f90 b/src/IO.f90 index c9e93b498..4a61f25c1 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -153,7 +153,7 @@ recursive function IO_read(fileUnit,reset) result(line) pathOn(stack) = path(1:scan(path,SEP,.true.))//input ! glue include to current file's dir endif - open(newunit=unitOn(stack),iostat=myStat,file=pathOn(stack),action='read') ! open included file + open(newunit=unitOn(stack),iostat=myStat,file=pathOn(stack),action='read',status='old',position='rewind') ! open included file if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=pathOn(stack)) line = IO_read(fileUnit) @@ -193,14 +193,17 @@ recursive function IO_recursiveRead(fileName,cnt) result(fileContent) myTotalLines, & !< # lines read from file without include statements includedLines, & !< # lines included from other file(s) missingLines, & !< # lines missing from current file - l,i + l,i, & + myStat if (merge(cnt,0_pInt,present(cnt))>10_pInt) call IO_error(106_pInt,ext_msg=trim(fileName)) !-------------------------------------------------------------------------------------------------- ! read data as stream inquire(file = fileName, size=fileLength) - open(newunit=fileUnit, file = fileName, access = "STREAM") + open(newunit=fileUnit, file=fileName, access='stream',& + status='old', position='rewind', action='read',iostat=myStat) + if(myStat /= 0_pInt) call IO_error(100_pInt,ext_msg=trim(fileName)) allocate(character(len=fileLength)::rawData) read(fileUnit) rawData close(fileUnit) @@ -276,7 +279,7 @@ subroutine IO_open_file(fileUnit,path) integer(pInt) :: myStat - open(fileUnit,status='old',iostat=myStat,file=path) + open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind') if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=path) end subroutine IO_open_file @@ -295,7 +298,8 @@ logical function IO_open_file_stat(fileUnit,path) integer(pInt) :: myStat - open(fileUnit,status='old',iostat=myStat,file=path) + open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind') + if (myStat /= 0_pInt) close(fileUnit) IO_open_file_stat = (myStat == 0_pInt) end function IO_open_file_stat @@ -319,7 +323,7 @@ subroutine IO_open_jobFile(fileUnit,ext) character(len=1024) :: path path = trim(getSolverJobName())//'.'//ext - open(fileUnit,status='old',iostat=myStat,file=path) + open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind') if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=path) end subroutine IO_open_jobFile @@ -343,7 +347,8 @@ logical function IO_open_jobFile_stat(fileUnit,ext) character(len=1024) :: path path = trim(getSolverJobName())//'.'//ext - open(fileUnit,status='old',iostat=myStat,file=path) + open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind') + if (myStat /= 0_pInt) close(fileUnit) IO_open_jobFile_stat = (myStat == 0_pInt) end function IO_open_JobFile_stat @@ -369,11 +374,11 @@ subroutine IO_open_inputFile(fileUnit,modelName) fileType = 1_pInt ! assume .pes path = trim(modelName)//inputFileExtension(fileType) ! attempt .pes, if it exists: it should be used - open(fileUnit+1,status='old',iostat=myStat,file=path) + open(fileUnit+1,status='old',iostat=myStat,file=path,action='read',position='rewind') if(myStat /= 0_pInt) then ! if .pes does not work / exist; use conventional extension, i.e.".inp" fileType = 2_pInt path = trim(modelName)//inputFileExtension(fileType) - open(fileUnit+1,status='old',iostat=myStat,file=path) + open(fileUnit+1,status='old',iostat=myStat,file=path,action='read',position='rewind') endif if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=path) @@ -408,7 +413,7 @@ subroutine IO_open_logFile(fileUnit) character(len=1024) :: path path = trim(getSolverJobName())//LogFileExtension - open(fileUnit,status='old',iostat=myStat,file=path) + open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind') if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=path) end subroutine IO_open_logFile From 60f56255e4db846068b6c8f9e01bee2c5f47a76f Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Mon, 20 Aug 2018 23:14:34 +0200 Subject: [PATCH 48/88] [skip sc] [skip ci] simplified interfacing --- src/DAMASK_interface.f90 | 81 ++++++++++++++++------------------------ src/DAMASK_spectral.f90 | 15 +++----- src/system_routines.f90 | 49 +++++++++++++----------- 3 files changed, 65 insertions(+), 80 deletions(-) diff --git a/src/DAMASK_interface.f90 b/src/DAMASK_interface.f90 index f5e585b7e..8d146c014 100644 --- a/src/DAMASK_interface.f90 +++ b/src/DAMASK_interface.f90 @@ -15,12 +15,11 @@ module DAMASK_interface implicit none private - logical, public, protected :: interface_appendToOutFile = .false. !< Append to existing spectralOut file (in case of restart, not in case of regridding) - integer(pInt), public, protected :: interface_restartInc = 0_pInt !< Increment at which calculation starts + integer(pInt), public, protected :: & + interface_restartInc = 0_pInt !< Increment at which calculation starts character(len=1024), public, protected :: & geometryFile = '', & !< parameter given for geometry file loadCaseFile = '' !< parameter given for load case file - character(len=1024), private :: workingDirectory public :: & getSolverJobName, & @@ -66,7 +65,8 @@ subroutine DAMASK_interface_init() #endif use PETScSys use system_routines, only: & - getHostName + getHostName, & + getCWD implicit none character(len=1024) :: & @@ -74,9 +74,7 @@ subroutine DAMASK_interface_init() loadcaseArg = '', & !< -l argument given to the executable geometryArg = '', & !< -g argument given to the executable workingDirArg = '', & !< -w argument given to the executable - hostName, & !< name of machine (might require export HOSTNAME) - userName, & !< name of user calling the executable - tag + userName !< name of user calling the executable integer :: & i, & #ifdef _OPENMP @@ -89,7 +87,6 @@ subroutine DAMASK_interface_init() integer, dimension(8) :: & dateAndTime ! type default integer PetscErrorCode :: ierr - logical :: error external :: & quit,& PETScErrorF, & ! is called in the CHKERRQ macro @@ -189,7 +186,6 @@ subroutine DAMASK_interface_init() case ('-r', '--rs', '--restart') if (i < chunkPos(1)) then interface_restartInc = IIO_IntValue(commandLine,chunkPos,i+1_pInt) - interface_appendToOutFile = .true. endif end select enddo @@ -199,26 +195,25 @@ subroutine DAMASK_interface_init() call quit(1_pInt) endif - workingDirectory = trim(setWorkingDirectory(trim(workingDirArg))) + if (len_trim(workingDirArg) > 0) call setWorkingDirectory(trim(workingDirArg)) geometryFile = getGeometryFile(geometryArg) loadCaseFile = getLoadCaseFile(loadCaseArg) call get_environment_variable('USER',userName) - error = getHostName(hostName) - write(6,'(a,a)') ' Host name: ', trim(hostName) + ! ToDo: https://stackoverflow.com/questions/8953424/how-to-get-the-username-in-c-c-in-linux + write(6,'(a,a)') ' Host name: ', trim(getHostName()) write(6,'(a,a)') ' User name: ', trim(userName) write(6,'(a,a)') ' Command line call: ', trim(commandLine) if (len(trim(workingDirArg)) > 0) & write(6,'(a,a)') ' Working dir argument: ', trim(workingDirArg) write(6,'(a,a)') ' Geometry argument: ', trim(geometryArg) write(6,'(a,a)') ' Loadcase argument: ', trim(loadcaseArg) - write(6,'(a,a)') ' Working directory: ', trim(workingDirectory) + write(6,'(a,a)') ' Working directory: ', trim(getCWD()) write(6,'(a,a)') ' Geometry file: ', trim(geometryFile) write(6,'(a,a)') ' Loadcase file: ', trim(loadCaseFile) write(6,'(a,a)') ' Solver job name: ', trim(getSolverJobName()) if (interface_restartInc > 0_pInt) & write(6,'(a,i6.6)') ' Restart from increment: ', interface_restartInc - write(6,'(a,l1,/)') ' Append to result file: ', interface_appendToOutFile end subroutine DAMASK_interface_init @@ -227,38 +222,32 @@ end subroutine DAMASK_interface_init !> @brief extract working directory from given argument or from location of geometry file, !! possibly converting relative arguments to absolut path !-------------------------------------------------------------------------------------------------- -character(len=1024) function setWorkingDirectory(workingDirectoryArg) +subroutine setWorkingDirectory(workingDirectoryArg) use system_routines, only: & getCWD, & setCWD implicit none character(len=*), intent(in) :: workingDirectoryArg !< working directory argument - logical :: error + character(len=1024) :: workingDirectory !< working directory argument external :: quit + logical :: error - wdGiven: if (len(workingDirectoryArg)>0) then - absolutePath: if (workingDirectoryArg(1:1) == '/') then - setWorkingDirectory = workingDirectoryArg - else absolutePath - error = getCWD(setWorkingDirectory) - if (error) call quit(1_pInt) - setWorkingDirectory = trim(setWorkingDirectory)//'/'//workingDirectoryArg - endif absolutePath - else wdGiven - error = getCWD(setWorkingDirectory) ! relative path given as command line argument - if (error) call quit(1_pInt) - endif wdGiven + absolutePath: if (workingDirectoryArg(1:1) == '/') then + workingDirectory = workingDirectoryArg + else absolutePath + workingDirectory = getCWD() + workingDirectory = trim(workingDirectory)//'/'//workingDirectoryArg + endif absolutePath - setWorkingDirectory = trim(rectifyPath(setWorkingDirectory)) - - error = setCWD(trim(setWorkingDirectory)) + workingDirectory = trim(rectifyPath(workingDirectory)) + error = setCWD(trim(workingDirectory)) if(error) then - write(6,'(a20,a,a16)') ' working directory "',trim(setWorkingDirectory),'" does not exist' + write(6,'(a20,a,a16)') ' working directory "',trim(workingDirectory),'" does not exist' call quit(1_pInt) endif -end function setWorkingDirectory +end subroutine setWorkingDirectory !-------------------------------------------------------------------------------------------------- @@ -290,18 +279,15 @@ end function getSolverJobName !> @brief basename of geometry file with extension from command line arguments !-------------------------------------------------------------------------------------------------- character(len=1024) function getGeometryFile(geometryParameter) + use system_routines, only: & + getCWD implicit none - character(len=1024), intent(in) :: & - geometryParameter - external :: quit + character(len=1024), intent(in) :: geometryParameter getGeometryFile = trim(geometryParameter) - - if (scan(getGeometryFile,'/') /= 1) & - getGeometryFile = trim(workingDirectory)//'/'//trim(getGeometryFile) - - getGeometryFile = makeRelativePath(workingDirectory, getGeometryFile) + if (scan(getGeometryFile,'/') /= 1) getGeometryFile = trim(getCWD())//'/'//trim(getGeometryFile) + getGeometryFile = makeRelativePath(trim(getCWD()), getGeometryFile) end function getGeometryFile @@ -311,18 +297,15 @@ end function getGeometryFile !> @brief relative path of loadcase from command line arguments !-------------------------------------------------------------------------------------------------- character(len=1024) function getLoadCaseFile(loadCaseParameter) + use system_routines, only: & + getCWD implicit none - character(len=1024), intent(in) :: & - loadCaseParameter - external :: quit + character(len=1024), intent(in) :: loadCaseParameter getLoadCaseFile = trim(loadCaseParameter) - - if (scan(getLoadCaseFile,'/') /= 1) & - getLoadCaseFile = trim(workingDirectory)//'/'//trim(getLoadCaseFile) - - getLoadCaseFile = makeRelativePath(workingDirectory, getLoadCaseFile) + if (scan(getLoadCaseFile,'/') /= 1) getLoadCaseFile = trim(getCWD())//'/'//trim(getLoadCaseFile) + getLoadCaseFile = makeRelativePath(trim(getCWD()), getLoadCaseFile) end function getLoadCaseFile diff --git a/src/DAMASK_spectral.f90 b/src/DAMASK_spectral.f90 index 86c2f61e2..7f968a7f5 100644 --- a/src/DAMASK_spectral.f90 +++ b/src/DAMASK_spectral.f90 @@ -20,14 +20,12 @@ program DAMASK_spectral pReal, & tol_math_check, & dNeq - use system_routines, only: & - getCWD use DAMASK_interface, only: & DAMASK_interface_init, & loadCaseFile, & geometryFile, & getSolverJobName, & - interface_appendToOutFile + interface_restartInc use IO, only: & IO_read, & IO_isBlank, & @@ -383,8 +381,7 @@ program DAMASK_spectral !-------------------------------------------------------------------------------------------------- ! write header of output file if (worldrank == 0) then - if (.not. interface_appendToOutFile) then ! after restart, append to existing results file - if (getCWD(workingDir)) call IO_error(106_pInt,ext_msg=trim(workingDir)) + writeHeader: if (interface_restartInc < 1_pInt) then open(newunit=resUnit,file=trim(getSolverJobName())//& '.spectralOut',form='UNFORMATTED',status='REPLACE') write(resUnit) 'load:', trim(loadCaseFile) ! ... and write header @@ -407,10 +404,10 @@ program DAMASK_spectral if (iand(debug_level(debug_spectral),debug_levelBasic) /= 0) & write(6,'(/,a)') ' header of result and statistics file written out' flush(6) - else ! open new files ... + else writeHeader open(newunit=statUnit,file=trim(getSolverJobName())//& '.sta',form='FORMATTED', position='APPEND', status='OLD') - endif + endif writeHeader endif !-------------------------------------------------------------------------------------------------- @@ -431,7 +428,7 @@ program DAMASK_spectral call MPI_file_seek (resUnit,fileOffset,MPI_SEEK_SET,ierr) if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_seek') - if (.not. interface_appendToOutFile) then ! if not restarting, write 0th increment + writeUndeformed: if (interface_restartInc < 1_pInt) then write(6,'(1/,a)') ' ... writing initial configuration to file ........................' do i = 1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output outputIndex = int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, & ! QUESTION: why not starting i at 0 instead of murky 1? @@ -443,7 +440,7 @@ program DAMASK_spectral if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_write') enddo fileOffset = fileOffset + sum(outputSize) ! forward to current file position - endif + endif writeUndeformed !-------------------------------------------------------------------------------------------------- ! looping over loadcases loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases) diff --git a/src/system_routines.f90 b/src/system_routines.f90 index 2740011b4..662751067 100644 --- a/src/system_routines.f90 +++ b/src/system_routines.f90 @@ -78,28 +78,31 @@ end function isDirectory !-------------------------------------------------------------------------------------------------- !> @brief gets the current working directory !-------------------------------------------------------------------------------------------------- -logical function getCWD(str) +character(len=1024) function getCWD() use, intrinsic :: ISO_C_Binding, only: & C_INT, & C_CHAR, & C_NULL_CHAR implicit none - character(len=*), intent(out) :: str character(kind=C_CHAR), dimension(1024) :: strFixedLength ! C string is an array integer(C_INT) :: stat integer :: i - str = repeat('',len(str)) call getCurrentWorkDir_C(strFixedLength,stat) - do i=1,1024 ! copy array components until Null string is found - if (strFixedLength(i) /= C_NULL_CHAR) then - str(i:i)=strFixedLength(i) - else - exit - endif - enddo - getCWD=merge(.True.,.False.,stat /= 0_C_INT) + if (stat /= 0_C_INT) then + getCWD = 'Error occured when getting currend working directory' + else + getCWD = repeat('',len(getCWD)) + do i=1,1024 ! copy array components until Null string is found + if (strFixedLength(i) /= C_NULL_CHAR) then + getCWD(i:i)=strFixedLength(i) + else + getCWD(i:i)=char(0) + exit + endif + enddo + endif end function getCWD @@ -107,28 +110,30 @@ end function getCWD !-------------------------------------------------------------------------------------------------- !> @brief gets the current host name !-------------------------------------------------------------------------------------------------- -logical function getHostName(str) +character(len=1024) function getHostName() use, intrinsic :: ISO_C_Binding, only: & C_INT, & C_CHAR, & C_NULL_CHAR implicit none - character(len=*), intent(out) :: str character(kind=C_CHAR), dimension(1024) :: strFixedLength ! C string is an array integer(C_INT) :: stat integer :: i - str = repeat('',len(str)) call getHostName_C(strFixedLength,stat) - do i=1,1024 ! copy array components until Null string is found - if (strFixedLength(i) /= C_NULL_CHAR) then - str(i:i)=strFixedLength(i) - else - exit - endif - enddo - getHostName=merge(.True.,.False.,stat /= 0_C_INT) + if (stat /= 0_C_INT) then + getHostName = 'Error occured when getting host name' + else + getHostName = repeat('',len(getHostName)) + do i=1,1024 ! copy array components until Null string is found + if (strFixedLength(i) /= C_NULL_CHAR) then + getHostName(i:i)=strFixedLength(i) + else + exit + endif + enddo + endif end function getHostName From 465d950ab173b6a3ceeb372b1e62298a20f6c2b5 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Tue, 21 Aug 2018 07:09:50 +0200 Subject: [PATCH 49/88] gfortran 7.3 and optimized code still gives 'terminally ill' --- src/plastic_phenopowerlaw.f90 | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/plastic_phenopowerlaw.f90 b/src/plastic_phenopowerlaw.f90 index bdc6e12a6..59a106435 100644 --- a/src/plastic_phenopowerlaw.f90 +++ b/src/plastic_phenopowerlaw.f90 @@ -241,29 +241,29 @@ subroutine plastic_phenopowerlaw_init select case(outputs(i)) case ('resistance_slip') outputID = resistance_slip_ID - outputSize = sum(prm%Nslip) + outputSize = prm%totalNslip case ('accumulatedshear_slip') outputID = accumulatedshear_slip_ID - outputSize = sum(prm%Nslip) + outputSize = prm%totalNslip case ('shearrate_slip') outputID = shearrate_slip_ID - outputSize = sum(prm%Nslip) + outputSize = prm%totalNslip case ('resolvedstress_slip') outputID = resolvedstress_slip_ID - outputSize = sum(prm%Nslip) + outputSize = prm%totalNslip case ('resistance_twin') outputID = resistance_twin_ID - outputSize = sum(prm%Ntwin) + outputSize = prm%totalNtwin case ('accumulatedshear_twin') outputID = accumulatedshear_twin_ID - outputSize = sum(prm%Ntwin) + outputSize = prm%totalNtwin case ('shearrate_twin') outputID = shearrate_twin_ID - outputSize = sum(prm%Ntwin) + outputSize = prm%totalNtwin case ('resolvedstress_twin') outputID = resolvedstress_twin_ID - outputSize = sum(prm%Ntwin) + outputSize = prm%totalNtwin case ('totalvolfrac_twin') outputID = totalvolfrac_twin_ID From d146417abec3b9fc46d572d2fd51e3067d581c8e Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Tue, 21 Aug 2018 07:41:10 +0200 Subject: [PATCH 50/88] hot fix for terminally ill with gfortran 7.3 might be a bug in the compiler or in the linked list. waste some memory at the moment... check linked list carefully before enabling again and blaming gfortran --- src/config.f90 | 75 +++++++++++++++++++++++++------------------------- 1 file changed, 38 insertions(+), 37 deletions(-) diff --git a/src/config.f90 b/src/config.f90 index c99b14c00..08d1ace5a 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -234,6 +234,7 @@ end subroutine parseFile !-------------------------------------------------------------------------------------------------- !> @brief deallocates the linked lists that store the content of the configuration files +! commenting out removes erratic errors with gfortran 7.3 !-------------------------------------------------------------------------------------------------- subroutine config_deallocate(what) use IO, only: & @@ -243,42 +244,42 @@ subroutine config_deallocate(what) character(len=*), intent(in) :: what integer(pInt) :: i - select case(what) - - case('material.config/phase') - do i=1, size(config_phase) - call config_phase(i)%free - enddo - deallocate(config_phase) - - case('material.config/microstructure') - do i=1, size(config_microstructure) - call config_microstructure(i)%free - enddo - deallocate(config_microstructure) - - case('material.config/crystallite') - do i=1, size(config_crystallite) - call config_crystallite(i)%free - enddo - deallocate(config_crystallite) - - case('material.config/homogenization') - do i=1, size(config_homogenization) - call config_homogenization(i)%free - enddo - deallocate(config_homogenization) - - case('material.config/texture') - do i=1, size(config_texture) - call config_texture(i)%free - enddo - deallocate(config_texture) - - case default - call IO_error(0_pInt,ext_msg='config_deallocate') - - end select +! select case(what) +! +! case('material.config/phase') +! do i=1, size(config_phase) +! call config_phase(i)%free +! enddo +! deallocate(config_phase) +! +! case('material.config/microstructure') +! do i=1, size(config_microstructure) +! call config_microstructure(i)%free +! enddo +! deallocate(config_microstructure) +! +! case('material.config/crystallite') +! do i=1, size(config_crystallite) +! call config_crystallite(i)%free +! enddo +! deallocate(config_crystallite) +! +! case('material.config/homogenization') +! do i=1, size(config_homogenization) +! call config_homogenization(i)%free +! enddo +! deallocate(config_homogenization) +! +! case('material.config/texture') +! do i=1, size(config_texture) +! call config_texture(i)%free +! enddo +! deallocate(config_texture) +! +! case default +! call IO_error(0_pInt,ext_msg='config_deallocate') +! +! end select end subroutine config_deallocate @@ -342,7 +343,7 @@ end subroutine show !-------------------------------------------------------------------------------------------------- !> @brief cleans entire list -!> @details list head is remains alive +!> @details list head remains alive !-------------------------------------------------------------------------------------------------- subroutine free(this) From 8de321382f94c36a66f58189c634aab81fbf35ba Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Tue, 21 Aug 2018 08:14:59 +0200 Subject: [PATCH 51/88] using final seems to be the better approach http://www.training.prace-ri.eu/uploads/tx_pracetmo/AdvFTN_handout.pdf still needs in-depth analysis, even though I cannot reproduce 'terminally ill' --- src/config.f90 | 78 +++++++++++++++++++++++++------------------------- 1 file changed, 39 insertions(+), 39 deletions(-) diff --git a/src/config.f90 b/src/config.f90 index 08d1ace5a..05da341d4 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -20,11 +20,10 @@ module config type, public :: tPartitionedStringList type(tPartitionedString) :: string type(tPartitionedStringList), pointer :: next => null() - contains procedure :: add => add procedure :: show => show - procedure :: free => free + !procedure :: free => free procedure :: keyExists => keyExists procedure :: countKeys => countKeys @@ -36,6 +35,7 @@ module config procedure :: getFloats => getFloats procedure :: getInts => getInts procedure :: getStrings => getStrings + final :: free end type tPartitionedStringList @@ -244,42 +244,42 @@ subroutine config_deallocate(what) character(len=*), intent(in) :: what integer(pInt) :: i -! select case(what) -! -! case('material.config/phase') -! do i=1, size(config_phase) -! call config_phase(i)%free -! enddo -! deallocate(config_phase) -! -! case('material.config/microstructure') -! do i=1, size(config_microstructure) -! call config_microstructure(i)%free -! enddo -! deallocate(config_microstructure) -! -! case('material.config/crystallite') -! do i=1, size(config_crystallite) -! call config_crystallite(i)%free -! enddo -! deallocate(config_crystallite) -! -! case('material.config/homogenization') -! do i=1, size(config_homogenization) -! call config_homogenization(i)%free -! enddo -! deallocate(config_homogenization) -! -! case('material.config/texture') -! do i=1, size(config_texture) -! call config_texture(i)%free -! enddo -! deallocate(config_texture) -! -! case default -! call IO_error(0_pInt,ext_msg='config_deallocate') -! -! end select + select case(what) + + case('material.config/phase') + !do i=1, size(config_phase) + ! call config_phase(i)%free + !enddo + deallocate(config_phase) + + case('material.config/microstructure') + !do i=1, size(config_microstructure) + ! call config_microstructure(i)%free + !enddo + deallocate(config_microstructure) + + case('material.config/crystallite') + !do i=1, size(config_crystallite) + ! call config_crystallite(i)%free + !enddo + deallocate(config_crystallite) + + case('material.config/homogenization') + !do i=1, size(config_homogenization) + ! call config_homogenization(i)%free + !enddo + deallocate(config_homogenization) + + case('material.config/texture') + !do i=1, size(config_texture) + ! call config_texture(i)%free + !enddo + deallocate(config_texture) + + case default + call IO_error(0_pInt,ext_msg='config_deallocate') + + end select end subroutine config_deallocate @@ -348,7 +348,7 @@ end subroutine show subroutine free(this) implicit none - class(tPartitionedStringList), target, intent(in) :: this + type(tPartitionedStringList), target, intent(in) :: this type(tPartitionedStringList), pointer :: new, item if (.not. associated(this%next)) return From c6ed69cb77426620d721ce87600a6f0c53d5b418 Mon Sep 17 00:00:00 2001 From: Test User Date: Tue, 21 Aug 2018 09:47:03 +0200 Subject: [PATCH 52/88] [skip ci] updated version information after successful test of v2.0.2-390-g7c683d4f --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index fea0a6cd0..0f2fd848d 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-381-gc03ea8f5 +v2.0.2-390-g7c683d4f From 51dbc6c445c59c20b1f3b8f82fc308ead4c97c2a Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Tue, 21 Aug 2018 22:58:54 +0200 Subject: [PATCH 53/88] test compatible with 39-branch --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index c44717258..ce48785dc 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit c4471725893e301044924eb0990e2ad619aa0a46 +Subproject commit ce48785dcc5c9cae28cd35d45b612223c37c73b0 From a8788b65e5cc3a584f652c1eff8aa7e067dd0068 Mon Sep 17 00:00:00 2001 From: Test User Date: Wed, 22 Aug 2018 06:26:29 +0200 Subject: [PATCH 54/88] [skip ci] updated version information after successful test of v2.0.2-391-g87a8a953 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index fea0a6cd0..e57b32ff9 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-381-gc03ea8f5 +v2.0.2-391-g87a8a953 From 52002f654e512acd2366f374f28fabae05e927b1 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 09:14:16 +0200 Subject: [PATCH 55/88] to converge at one point to one (or two) string lenth values --- src/prec.f90 | 1 + 1 file changed, 1 insertion(+) diff --git a/src/prec.f90 b/src/prec.f90 index caf59cfe8..959ee77ba 100644 --- a/src/prec.f90 +++ b/src/prec.f90 @@ -23,6 +23,7 @@ module prec NO SUITABLE PRECISION FOR INTEGER SELECTED, STOPPING COMPILATION #endif + integer, parameter, public :: pStringLen = 256 !< default string lenth integer, parameter, public :: pLongInt = 8 !< integer representation 64 bit (was selected_int_kind(12), number with at least up to +- 1e12) real(pReal), parameter, public :: tol_math_check = 1.0e-8_pReal !< tolerance for internal math self-checks (rotation) From 52088691d1d441bfbc0bc83fc9fda91a1c688408 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 11:51:23 +0200 Subject: [PATCH 56/88] improved linked list and fixed solution for strange bug Bug: Using automated LHS re-allocation for a string array that with global scope seems to cause trouble Hence, "parse_file" works with a local string and assings only once to it Linked_List: Now storing data in the list head also and last element is always empty. Finalize allows simple handling of deallocation --- src/config.f90 | 223 ++++++++++++++++++++++------------------- src/constitutive.f90 | 4 +- src/crystallite.f90 | 5 +- src/homogenization.f90 | 3 +- src/material.f90 | 10 +- 5 files changed, 131 insertions(+), 114 deletions(-) diff --git a/src/config.f90 b/src/config.f90 index 05da341d4..a22acbff9 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -23,7 +23,13 @@ module config contains procedure :: add => add procedure :: show => show - !procedure :: free => free + procedure :: free => free + +! currently, a finalize is needed for all shapes of tPartitionedStringList. +! with Fortran 2015, we can define one recursive elemental function +! https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/543326 + final :: finalize, & + finalizeArray procedure :: keyExists => keyExists procedure :: countKeys => countKeys @@ -35,13 +41,13 @@ module config procedure :: getFloats => getFloats procedure :: getInts => getInts procedure :: getStrings => getStrings - final :: free + end type tPartitionedStringList type(tPartitionedStringList), public :: emptyList - type(tPartitionedStringList), public, protected, allocatable, dimension(:) :: & ! QUESTION: rename to config_XXX? + type(tPartitionedStringList), public, allocatable, dimension(:) :: & config_phase, & config_microstructure, & config_homogenization, & @@ -78,8 +84,7 @@ module config public :: & - config_init, & - config_deallocate + config_init contains @@ -92,6 +97,8 @@ subroutine config_init() compiler_version, & compiler_options #endif + use prec, only: & + pStringLen use DAMASK_interface, only: & getSolverJobName use IO, only: & @@ -109,10 +116,10 @@ subroutine config_init() implicit none integer(pInt) :: myDebug,i - character(len=256) :: & + character(len=pStringLen) :: & line, & part - character(len=256), dimension(:), allocatable :: fileContent + character(len=pStringLen), dimension(:), allocatable :: fileContent logical :: fileExists write(6,'(/,a)') ' <<<+- config init -+>>>' @@ -175,8 +182,10 @@ end subroutine config_init !-------------------------------------------------------------------------------------------------- !> @brief parses the material.config file !-------------------------------------------------------------------------------------------------- -subroutine parseFile(line,& - sectionNames,part,fileContent) +subroutine parseFile(line,sectionNames,part,& + fileContent) + use prec, only: & + pStringLen use IO, only: & IO_error, & IO_lc, & @@ -186,11 +195,12 @@ subroutine parseFile(line,& IO_stringPos implicit none - character(len=*), dimension(:), allocatable, intent(inout) :: sectionNames + character(len=pStringLen), intent(out) :: line + character(len=64), allocatable, dimension(:), intent(out) :: sectionNames type(tPartitionedStringList), allocatable, dimension(:), intent(out) :: part - character(len=256), dimension(:), intent(in) :: fileContent - character(len=256),intent(out) :: line + character(len=pStringLen), dimension(:), intent(in) :: fileContent + character(len=64), allocatable, dimension(:) :: sectionNamesTemp ! Circumvent Gfortran bug integer(pInt), allocatable, dimension(:) :: chunkPos integer(pInt) :: s,i character(len=64) :: tag @@ -198,6 +208,8 @@ subroutine parseFile(line,& echo = .false. allocate(part(0)) + tag='' + allocate(sectionNamesTemp(0),source=tag) s = 0_pInt do i=1, size(fileContent) @@ -208,11 +220,7 @@ subroutine parseFile(line,& s = s + 1_pInt part = [part, emptyList] tag = IO_getTag(line,'[',']') - GfortranBug86033: if (.not. allocated(sectionNames)) then - allocate(sectionNames(1),source=tag) - else GfortranBug86033 - sectionNames = [sectionNames,tag] - endif GfortranBug86033 + sectionNamesTemp = [sectionNamesTemp,tag] cycle endif nextSection chunkPos = IO_stringPos(line) @@ -224,8 +232,11 @@ subroutine parseFile(line,& endif inSection enddo + sectionNames = sectionNamesTemp + if (echo) then do s = 1, size(sectionNames) + write(6,*) 'section',s, '"'//trim(sectionNames(i))//'"' call part(s)%show() end do end if @@ -234,7 +245,6 @@ end subroutine parseFile !-------------------------------------------------------------------------------------------------- !> @brief deallocates the linked lists that store the content of the configuration files -! commenting out removes erratic errors with gfortran 7.3 !-------------------------------------------------------------------------------------------------- subroutine config_deallocate(what) use IO, only: & @@ -244,36 +254,21 @@ subroutine config_deallocate(what) character(len=*), intent(in) :: what integer(pInt) :: i - select case(what) + select case(trim(what)) case('material.config/phase') - !do i=1, size(config_phase) - ! call config_phase(i)%free - !enddo deallocate(config_phase) case('material.config/microstructure') - !do i=1, size(config_microstructure) - ! call config_microstructure(i)%free - !enddo deallocate(config_microstructure) case('material.config/crystallite') - !do i=1, size(config_crystallite) - ! call config_crystallite(i)%free - !enddo deallocate(config_crystallite) case('material.config/homogenization') - !do i=1, size(config_homogenization) - ! call config_homogenization(i)%free - !enddo deallocate(config_homogenization) case('material.config/texture') - !do i=1, size(config_texture) - ! call config_texture(i)%free - !enddo deallocate(config_texture) case default @@ -294,7 +289,7 @@ end subroutine config_deallocate !> @brief add element !> @details Adds a string together with the start/end position of chunks in this string. The new !! element is added at the end of the list. Empty strings are not added. All strings are converted -!! to lower case +!! to lower case. The data is not stored in the new element but in the current. !-------------------------------------------------------------------------------------------------- subroutine add(this,string) use IO, only: & @@ -305,19 +300,18 @@ subroutine add(this,string) implicit none class(tPartitionedStringList), target, intent(in) :: this character(len=*), intent(in) :: string - type(tPartitionedStringList), pointer :: new, item + type(tPartitionedStringList), pointer :: new, temp if (IO_isBlank(string)) return allocate(new) - new%string%val = IO_lc (trim(string)) - new%string%pos = IO_stringPos(trim(string)) - - item => this - do while (associated(item%next)) - item => item%next + temp => this + do while (associated(temp%next)) + temp => temp%next enddo - item%next => new + temp%string%val = IO_lc (trim(string)) + temp%string%pos = IO_stringPos(trim(string)) + temp%next => new end subroutine add @@ -329,11 +323,11 @@ end subroutine add subroutine show(this) implicit none - class(tPartitionedStringList) :: this - type(tPartitionedStringList), pointer :: item + class(tPartitionedStringList), target, intent(in) :: this + type(tPartitionedStringList), pointer :: item - item => this%next - do while (associated(item)) + item => this + do while (associated(item%next)) write(6,'(a)') trim(item%string%val) item => item%next end do @@ -343,27 +337,54 @@ end subroutine show !-------------------------------------------------------------------------------------------------- !> @brief cleans entire list -!> @details list head remains alive +!> @details explicit interface to reset list. Triggers final statement (and following chain reaction) !-------------------------------------------------------------------------------------------------- subroutine free(this) implicit none - type(tPartitionedStringList), target, intent(in) :: this - type(tPartitionedStringList), pointer :: new, item + class(tPartitionedStringList), intent(inout) :: this - if (.not. associated(this%next)) return - - item => this%next - do while (associated(item%next)) - new => item - deallocate(item) - item => new%next - enddo - deallocate(item) + if(associated(this%next)) deallocate(this%next) end subroutine free +!-------------------------------------------------------------------------------------------------- +!> @brief cleans entire list +!> @details called when variable goes out of scope. Triggers chain reaction. +!-------------------------------------------------------------------------------------------------- +recursive subroutine finalize(this) + + implicit none + type(tPartitionedStringList), intent(inout) :: this + + if(associated(this%next)) deallocate(this%next) + +end subroutine finalize + + +!-------------------------------------------------------------------------------------------------- +!> @brief cleans entire list +!> @details called when variable goes out of scope. Triggers chain reaction. +!-------------------------------------------------------------------------------------------------- +subroutine finalizeArray(this) + + implicit none + integer :: i + type(tPartitionedStringList), intent(inout), dimension(:) :: this + type(tPartitionedStringList), pointer :: temp ! bug in Gfortran + + do i=1, size(this) + if (associated(this(i)%next)) then + temp => this(i)%next + !deallocate(this(i)) !internal compiler error: in gfc_build_final_call, at fortran/trans.c:975 + deallocate(temp) + endif + enddo + +end subroutine finalizeArray + + !-------------------------------------------------------------------------------------------------- !> @brief reports wether a given key (string value at first position) exists in the list !-------------------------------------------------------------------------------------------------- @@ -372,14 +393,14 @@ logical function keyExists(this,key) IO_stringValue implicit none - class(tPartitionedStringList), intent(in) :: this - character(len=*), intent(in) :: key - type(tPartitionedStringList), pointer :: item + class(tPartitionedStringList), target, intent(in) :: this + character(len=*), intent(in) :: key + type(tPartitionedStringList), pointer :: item keyExists = .false. - item => this%next - do while (associated(item) .and. .not. keyExists) + item => this + do while (associated(item%next) .and. .not. keyExists) keyExists = trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key) item => item%next end do @@ -397,14 +418,14 @@ integer(pInt) function countKeys(this,key) implicit none - class(tPartitionedStringList), intent(in) :: this - character(len=*), intent(in) :: key - type(tPartitionedStringList), pointer :: item + class(tPartitionedStringList), target, intent(in) :: this + character(len=*), intent(in) :: key + type(tPartitionedStringList), pointer :: item countKeys = 0_pInt - item => this%next - do while (associated(item)) + item => this + do while (associated(item%next)) if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) & countKeys = countKeys + 1_pInt item => item%next @@ -425,17 +446,17 @@ real(pReal) function getFloat(this,key,defaultVal) IO_FloatValue implicit none - class(tPartitionedStringList), intent(in) :: this - character(len=*), intent(in) :: key - real(pReal), intent(in), optional :: defaultVal - type(tPartitionedStringList), pointer :: item - logical :: found + class(tPartitionedStringList), target, intent(in) :: this + character(len=*), intent(in) :: key + real(pReal), intent(in), optional :: defaultVal + type(tPartitionedStringList), pointer :: item + logical :: found found = present(defaultVal) if (found) getFloat = defaultVal - item => this%next - do while (associated(item)) + item => this + do while (associated(item%next)) if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then found = .true. if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key) @@ -461,17 +482,17 @@ integer(pInt) function getInt(this,key,defaultVal) IO_IntValue implicit none - class(tPartitionedStringList), intent(in) :: this - character(len=*), intent(in) :: key - integer(pInt), intent(in), optional :: defaultVal - type(tPartitionedStringList), pointer :: item - logical :: found + class(tPartitionedStringList), target, intent(in) :: this + character(len=*), intent(in) :: key + integer(pInt), intent(in), optional :: defaultVal + type(tPartitionedStringList), pointer :: item + logical :: found found = present(defaultVal) if (found) getInt = defaultVal - item => this%next - do while (associated(item)) + item => this + do while (associated(item%next)) if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then found = .true. if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key) @@ -497,13 +518,13 @@ character(len=65536) function getString(this,key,defaultVal,raw) IO_stringValue implicit none - class(tPartitionedStringList), intent(in) :: this - character(len=*), intent(in) :: key - character(len=65536), intent(in), optional :: defaultVal - logical, intent(in), optional :: raw - type(tPartitionedStringList), pointer :: item - logical :: found, & - whole + class(tPartitionedStringList), target, intent(in) :: this + character(len=*), intent(in) :: key + character(len=65536), intent(in), optional :: defaultVal + logical, intent(in), optional :: raw + type(tPartitionedStringList), pointer :: item + logical :: found, & + whole whole = merge(raw,.false.,present(raw)) ! whole string or white space splitting found = present(defaultVal) @@ -512,8 +533,8 @@ character(len=65536) function getString(this,key,defaultVal,raw) if (len_trim(getString) /= len_trim(defaultVal)) call IO_error(0_pInt,ext_msg='getString') endif - item => this%next - do while (associated(item)) + item => this + do while (associated(item%next)) if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then found = .true. if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key) @@ -545,7 +566,7 @@ function getFloats(this,key,defaultVal,requiredShape) implicit none real(pReal), dimension(:), allocatable :: getFloats - class(tPartitionedStringList), intent(in) :: this + class(tPartitionedStringList), target, intent(in) :: this character(len=*), intent(in) :: key real(pReal), dimension(:), intent(in), optional :: defaultVal integer(pInt), dimension(:), intent(in), optional :: requiredShape @@ -559,8 +580,8 @@ function getFloats(this,key,defaultVal,requiredShape) allocate(getFloats(0)) - item => this%next - do while (associated(item)) + item => this + do while (associated(item%next)) if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then found = .true. if (.not. cumulative) getFloats = [real(pReal)::] @@ -592,7 +613,7 @@ function getInts(this,key,defaultVal,requiredShape) implicit none integer(pInt), dimension(:), allocatable :: getInts - class(tPartitionedStringList), intent(in) :: this + class(tPartitionedStringList), target, intent(in) :: this character(len=*), intent(in) :: key integer(pInt), dimension(:), intent(in), optional :: defaultVal, & requiredShape @@ -606,8 +627,8 @@ function getInts(this,key,defaultVal,requiredShape) allocate(getInts(0)) - item => this%next - do while (associated(item)) + item => this + do while (associated(item%next)) if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then found = .true. if (.not. cumulative) getInts = [integer(pInt)::] @@ -639,7 +660,7 @@ function getStrings(this,key,defaultVal,requiredShape,raw) implicit none character(len=65536),dimension(:), allocatable :: getStrings - class(tPartitionedStringList), intent(in) :: this + class(tPartitionedStringList), target, intent(in) :: this character(len=*), intent(in) :: key character(len=65536),dimension(:), intent(in), optional :: defaultVal integer(pInt), dimension(:), intent(in), optional :: requiredShape @@ -655,8 +676,8 @@ function getStrings(this,key,defaultVal,requiredShape,raw) whole = merge(raw,.false.,present(raw)) found = .false. - item => this%next - do while (associated(item)) + item => this + do while (associated(item%next)) if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then found = .true. if (allocated(getStrings) .and. .not. cumulative) deallocate(getStrings) diff --git a/src/constitutive.f90 b/src/constitutive.f90 index ce09c86a0..f27edcc07 100644 --- a/src/constitutive.f90 +++ b/src/constitutive.f90 @@ -58,7 +58,7 @@ subroutine constitutive_init() IO_write_jobIntFile, & IO_timeStamp use config, only: & - config_deallocate + config_phase use mesh, only: & FE_geomtype use config, only: & @@ -192,7 +192,7 @@ subroutine constitutive_init() if (any(phase_kinematics == KINEMATICS_hydrogen_strain_ID)) call kinematics_hydrogen_strain_init(FILEUNIT) close(FILEUNIT) - call config_deallocate('material.config/phase') + deallocate(config_phase) write(6,'(/,a)') ' <<<+- constitutive init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() diff --git a/src/crystallite.f90 b/src/crystallite.f90 index 0ee71b5de..6601fe29e 100644 --- a/src/crystallite.f90 +++ b/src/crystallite.f90 @@ -173,8 +173,7 @@ subroutine crystallite_init use material use config, only: & config_crystallite, & - crystallite_name, & - config_deallocate + crystallite_name use constitutive, only: & constitutive_initialFi, & constitutive_microstructure ! derived (shortcut) quantities of given state @@ -376,7 +375,7 @@ subroutine crystallite_init close(FILEUNIT) endif - call config_deallocate('material.config/crystallite') + deallocate(config_crystallite) !-------------------------------------------------------------------------------------------------- ! initialize diff --git a/src/homogenization.f90 b/src/homogenization.f90 index 3565999a8..de195f18a 100644 --- a/src/homogenization.f90 +++ b/src/homogenization.f90 @@ -101,7 +101,6 @@ subroutine homogenization_init crystallite_maxSizePostResults #endif use config, only: & - config_deallocate, & material_configFile, & material_localFileExt, & config_homogenization, & @@ -375,7 +374,7 @@ subroutine homogenization_init close(FILEUNIT) endif mainProcess2 - call config_deallocate('material.config/homogenization') + deallocate(config_homogenization) !-------------------------------------------------------------------------------------------------- ! allocate and initialize global variables diff --git a/src/material.f90 b/src/material.f90 index 4c5a9ed74..73edc8281 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -360,8 +360,7 @@ subroutine material_init() homogenization_name, & microstructure_name, & phase_name, & - texture_name, & - config_deallocate + texture_name use mesh, only: & mesh_maxNips, & mesh_NcpElems, & @@ -469,7 +468,6 @@ subroutine material_init() endif debugOut call material_populateGrains - call config_deallocate('material.config/microstructure') allocate(phaseAt ( homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0_pInt) allocate(phasememberAt ( homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0_pInt) @@ -921,8 +919,7 @@ subroutine material_parseTexture IO_floatValue, & IO_stringValue use config, only: & - config_texture, & - config_deallocate + config_texture use math, only: & inRad, & math_sampleRandomOri, & @@ -1061,7 +1058,7 @@ subroutine material_parseTexture endif enddo - call config_deallocate('material.config/texture') + deallocate(config_texture) end subroutine material_parseTexture @@ -1429,6 +1426,7 @@ subroutine material_populateGrains deallocate(texture_transformation) deallocate(Nelems) deallocate(elemsOfHomogMicro) + deallocate(config_microstructure) end subroutine material_populateGrains From 037ab3d081f3389ac774e29a97c484d3cdf9bb5d Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 13:10:59 +0200 Subject: [PATCH 57/88] getTag works now for tags with the same start and close tag needed for '/echo/'. Still suggest to rather use /echo\ --- src/IO.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/IO.f90 b/src/IO.f90 index 4a61f25c1..6777fd6c7 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -833,16 +833,16 @@ pure function IO_getTag(string,openChar,closeChar) character(len=*), intent(in) :: string !< string to check for tag character(len=len_trim(string)) :: IO_getTag - character(len=*), intent(in) :: openChar, & !< indicates beginning of tag - closeChar !< indicates end of tag + character, intent(in) :: openChar, & !< indicates beginning of tag + closeChar !< indicates end of tag character(len=*), parameter :: SEP=achar(32)//achar(9)//achar(10)//achar(13) ! whitespaces integer :: left,right ! no pInt IO_getTag = '' - left = scan(string,openChar) - right = scan(string,closeChar) + left = scan(string,openChar) + right = merge(scan(string,closeChar), scan(string(left:),closeChar),openChar /= closeChar) if (left == verify(string,SEP) .and. right > left) & ! openChar is first and closeChar occurs IO_getTag = string(left+1:right-1) From 1b5623ad6cfa55d4c409bd97245bc15593c67c30 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 13:57:43 +0200 Subject: [PATCH 58/88] avoid out of bound access, removed unneeded stuff --- src/IO.f90 | 183 +++-------------------------------------------------- 1 file changed, 9 insertions(+), 174 deletions(-) diff --git a/src/IO.f90 b/src/IO.f90 index 6777fd6c7..0358785f6 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -36,10 +36,6 @@ module IO IO_hybridIA, & IO_isBlank, & IO_getTag, & - IO_countSections, & - IO_countTagInPart, & - IO_spotTagInPart, & - IO_globalTagInPart, & IO_stringPos, & IO_stringValue, & IO_fixedStringValue ,& @@ -837,12 +833,18 @@ pure function IO_getTag(string,openChar,closeChar) closeChar !< indicates end of tag character(len=*), parameter :: SEP=achar(32)//achar(9)//achar(10)//achar(13) ! whitespaces - integer :: left,right ! no pInt IO_getTag = '' - left = scan(string,openChar) - right = merge(scan(string,closeChar), scan(string(left:),closeChar),openChar /= closeChar) + + + if (openChar /= closeChar) then + left = scan(string,openChar) + right = scan(string,closeChar) + else + left = scan(string,openChar) + right = left + merge(scan(string(left+1:),openChar),0_pInt,len(string) > left) + endif if (left == verify(string,SEP) .and. right > left) & ! openChar is first and closeChar occurs IO_getTag = string(left+1:right-1) @@ -850,173 +852,6 @@ pure function IO_getTag(string,openChar,closeChar) end function IO_getTag -!-------------------------------------------------------------------------------------------------- -!> @brief count number of [sections] in for given file handle -!-------------------------------------------------------------------------------------------------- -integer(pInt) function IO_countSections(fileUnit,part) - - implicit none - integer(pInt), intent(in) :: fileUnit !< file handle - character(len=*), intent(in) :: part !< part name in which sections are counted - - character(len=65536) :: line - - line = '' - IO_countSections = 0_pInt - rewind(fileUnit) - - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part) ! search for part - line = IO_read(fileUnit) - enddo - - do while (trim(line) /= IO_EOF) - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif - if (IO_getTag(line,'[',']') /= '') & ! found [section] identifier - IO_countSections = IO_countSections + 1_pInt - enddo - -end function IO_countSections - - -!-------------------------------------------------------------------------------------------------- -!> @brief returns array of tag counts within for at most N [sections] -!-------------------------------------------------------------------------------------------------- -function IO_countTagInPart(fileUnit,part,tag,Nsections) - - implicit none - integer(pInt), intent(in) :: Nsections !< maximum number of sections in which tag is searched for - integer(pInt), dimension(Nsections) :: IO_countTagInPart - integer(pInt), intent(in) :: fileUnit !< file handle - character(len=*),intent(in) :: part, & !< part in which tag is searched for - tag !< tag to search for - - - integer(pInt), dimension(Nsections) :: counter - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: section - character(len=65536) :: line - - line = '' - counter = 0_pInt - section = 0_pInt - - rewind(fileUnit) - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part) ! search for part - line = IO_read(fileUnit) - enddo - - do while (trim(line) /= IO_EOF) - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif - if (IO_getTag(line,'[',']') /= '') section = section + 1_pInt ! found [section] identifier - if (section > 0) then - chunkPos = IO_stringPos(line) - if (tag == trim(IO_lc(IO_stringValue(line,chunkPos,1_pInt)))) & ! match - counter(section) = counter(section) + 1_pInt - endif - enddo - - IO_countTagInPart = counter - -end function IO_countTagInPart - - -!-------------------------------------------------------------------------------------------------- -!> @brief returns array of tag presence within for at most N [sections] -!-------------------------------------------------------------------------------------------------- -function IO_spotTagInPart(fileUnit,part,tag,Nsections) - - implicit none - integer(pInt), intent(in) :: Nsections !< maximum number of sections in which tag is searched for - logical, dimension(Nsections) :: IO_spotTagInPart - integer(pInt), intent(in) :: fileUnit !< file handle - character(len=*),intent(in) :: part, & !< part in which tag is searched for - tag !< tag to search for - - - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: section - character(len=65536) :: line - - IO_spotTagInPart = .false. ! assume to nowhere spot tag - section = 0_pInt - line = '' - - rewind(fileUnit) - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part) ! search for part - line = IO_read(fileUnit) - enddo - - do while (trim(line) /= IO_EOF) - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - foundNextPart: if (IO_getTag(line,'<','>') /= '') then - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif foundNextPart - if (IO_getTag(line,'[',']') /= '') section = section + 1_pInt ! found [section] identifier - if (section > 0_pInt) then - chunkPos = IO_stringPos(line) - if (tag == trim(IO_lc(IO_stringValue(line,chunkPos,1_pInt)))) & ! match - IO_spotTagInPart(section) = .true. - endif - enddo - - end function IO_spotTagInPart - - -!-------------------------------------------------------------------------------------------------- -!> @brief return logical whether tag is present within before any [sections] -!-------------------------------------------------------------------------------------------------- -logical function IO_globalTagInPart(fileUnit,part,tag) - - implicit none - integer(pInt), intent(in) :: fileUnit !< file handle - character(len=*),intent(in) :: part, & !< part in which tag is searched for - tag !< tag to search for - - integer(pInt), allocatable, dimension(:) :: chunkPos - character(len=65536) :: line - - IO_globalTagInPart = .false. ! assume to nowhere spot tag - line ='' - - rewind(fileUnit) - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part) ! search for part - line = IO_read(fileUnit) - enddo - - do while (trim(line) /= IO_EOF) - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - foundNextPart: if (IO_getTag(line,'<','>') /= '') then - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif foundNextPart - foundFirstSection: if (IO_getTag(line,'[',']') /= '') then - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif foundFirstSection - chunkPos = IO_stringPos(line) - match: if (tag == trim(IO_lc(IO_stringValue(line,chunkPos,1_pInt)))) then - IO_globalTagInPart = .true. - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif match - enddo - -end function IO_globalTagInPart - - !-------------------------------------------------------------------------------------------------- !> @brief locates all space-separated chunks in given string and returns array containing number !! them and the left/right position to be used by IO_xxxVal From ab45818d51c60bf188be070deb67f2c5115e94c0 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 14:30:51 +0200 Subject: [PATCH 59/88] seems to work now anyway, nicer code --- src/config.f90 | 65 ++++++++++++++++++------------------------ src/constitutive.f90 | 5 ++-- src/crystallite.f90 | 3 +- src/homogenization.f90 | 3 +- src/material.f90 | 6 ++-- 5 files changed, 38 insertions(+), 44 deletions(-) diff --git a/src/config.f90 b/src/config.f90 index a22acbff9..959568d7b 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -47,7 +47,7 @@ module config type(tPartitionedStringList), public :: emptyList - type(tPartitionedStringList), public, allocatable, dimension(:) :: & + type(tPartitionedStringList), public, protected, allocatable, dimension(:) :: & config_phase, & config_microstructure, & config_homogenization, & @@ -82,9 +82,9 @@ module config MATERIAL_configFile = 'material.config', & !< generic name for material configuration file MATERIAL_localFileExt = 'materialConfig' !< extension of solver job name depending material configuration file - public :: & - config_init + config_init, & + config_deallocate contains @@ -137,7 +137,7 @@ subroutine config_init() fileContent = IO_recursiveRead('material.config') endif - do i=1, size(fileContent) + do i = 1_pInt, size(fileContent) line = trim(fileContent(i)) part = IO_lc(IO_getTag(line,'<','>')) select case (trim(part)) @@ -188,11 +188,7 @@ subroutine parseFile(line,sectionNames,part,& pStringLen use IO, only: & IO_error, & - IO_lc, & - IO_getTag, & - IO_isBlank, & - IO_stringValue, & - IO_stringPos + IO_getTag implicit none character(len=pStringLen), intent(out) :: line @@ -200,44 +196,38 @@ subroutine parseFile(line,sectionNames,part,& type(tPartitionedStringList), allocatable, dimension(:), intent(out) :: part character(len=pStringLen), dimension(:), intent(in) :: fileContent - character(len=64), allocatable, dimension(:) :: sectionNamesTemp ! Circumvent Gfortran bug - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: s,i - character(len=64) :: tag + integer(pInt), allocatable, dimension(:) :: partPosition + integer(pInt) :: i logical :: echo echo = .false. allocate(part(0)) - tag='' - allocate(sectionNamesTemp(0),source=tag) + allocate(partPosition(0)) - s = 0_pInt - do i=1, size(fileContent) + do i = 1_pInt, size(fileContent) line = trim(fileContent(i)) - if (IO_isBlank(line)) cycle ! skip empty lines if (IO_getTag(line,'<','>') /= '') exit nextSection: if (IO_getTag(line,'[',']') /= '') then - s = s + 1_pInt - part = [part, emptyList] - tag = IO_getTag(line,'[',']') - sectionNamesTemp = [sectionNamesTemp,tag] + part = [part, emptyList] + partPosition = [partPosition, i] cycle endif nextSection - chunkPos = IO_stringPos(line) - tag = IO_lc(IO_stringValue(trim(line),chunkPos,1_pInt)) ! extract key - inSection: if (s > 0_pInt) then - call part(s)%add(IO_lc(trim(line))) + inSection: if (size(part) > 0_pInt) then + call part(size(part))%add(trim(adjustl(line))) else inSection - echo = (trim(tag) == '/echo/') + if (trim(IO_getTag(line,'/','/')) == 'echo') echo = .true. endif inSection enddo - sectionNames = sectionNamesTemp + allocate(sectionNames(size(partPosition))) + do i = 1_pInt, size(partPosition) + sectionNames(i) = trim(adjustl(fileContent(partPosition(i)))) + enddo if (echo) then - do s = 1, size(sectionNames) - write(6,*) 'section',s, '"'//trim(sectionNames(i))//'"' - call part(s)%show() + do i = 1, size(sectionNames) + write(6,'(a)') 'section',i, '"'//trim(sectionNames(i))//'"' + call part(i)%show() end do end if @@ -252,7 +242,6 @@ subroutine config_deallocate(what) implicit none character(len=*), intent(in) :: what - integer(pInt) :: i select case(trim(what)) @@ -336,7 +325,7 @@ end subroutine show !-------------------------------------------------------------------------------------------------- -!> @brief cleans entire list +!> @brief empties list and frees associated memory !> @details explicit interface to reset list. Triggers final statement (and following chain reaction) !-------------------------------------------------------------------------------------------------- subroutine free(this) @@ -350,8 +339,8 @@ end subroutine free !-------------------------------------------------------------------------------------------------- -!> @brief cleans entire list -!> @details called when variable goes out of scope. Triggers chain reaction. +!> @brief empties list and frees associated memory +!> @details called when variable goes out of scope. Triggers chain reaction for list !-------------------------------------------------------------------------------------------------- recursive subroutine finalize(this) @@ -364,15 +353,15 @@ end subroutine finalize !-------------------------------------------------------------------------------------------------- -!> @brief cleans entire list -!> @details called when variable goes out of scope. Triggers chain reaction. +!> @brief cleans entire array of linke lists +!> @details called when variable goes out of scope. !-------------------------------------------------------------------------------------------------- subroutine finalizeArray(this) implicit none integer :: i type(tPartitionedStringList), intent(inout), dimension(:) :: this - type(tPartitionedStringList), pointer :: temp ! bug in Gfortran + type(tPartitionedStringList), pointer :: temp ! bug in Gfortran? do i=1, size(this) if (associated(this(i)%next)) then diff --git a/src/constitutive.f90 b/src/constitutive.f90 index f27edcc07..43207c65c 100644 --- a/src/constitutive.f90 +++ b/src/constitutive.f90 @@ -65,7 +65,8 @@ subroutine constitutive_init() material_Nphase, & material_localFileExt, & phase_name, & - material_configFile + material_configFile, & + config_deallocate use material, only: & material_phase, & phase_plasticity, & @@ -192,7 +193,7 @@ subroutine constitutive_init() if (any(phase_kinematics == KINEMATICS_hydrogen_strain_ID)) call kinematics_hydrogen_strain_init(FILEUNIT) close(FILEUNIT) - deallocate(config_phase) + call config_deallocate('material.config/phase') write(6,'(/,a)') ' <<<+- constitutive init -+>>>' write(6,'(a15,a)') ' Current time: ',IO_timeStamp() diff --git a/src/crystallite.f90 b/src/crystallite.f90 index 6601fe29e..b9ae84a44 100644 --- a/src/crystallite.f90 +++ b/src/crystallite.f90 @@ -172,6 +172,7 @@ subroutine crystallite_init IO_error use material use config, only: & + config_deallocate, & config_crystallite, & crystallite_name use constitutive, only: & @@ -375,7 +376,7 @@ subroutine crystallite_init close(FILEUNIT) endif - deallocate(config_crystallite) + call config_deallocate('material.config/crystallite') !-------------------------------------------------------------------------------------------------- ! initialize diff --git a/src/homogenization.f90 b/src/homogenization.f90 index de195f18a..496514d3b 100644 --- a/src/homogenization.f90 +++ b/src/homogenization.f90 @@ -103,6 +103,7 @@ subroutine homogenization_init use config, only: & material_configFile, & material_localFileExt, & + config_deallocate, & config_homogenization, & homogenization_name use material @@ -374,7 +375,7 @@ subroutine homogenization_init close(FILEUNIT) endif mainProcess2 - deallocate(config_homogenization) + call config_deallocate('material.config/homogenization') !-------------------------------------------------------------------------------------------------- ! allocate and initialize global variables diff --git a/src/material.f90 b/src/material.f90 index 73edc8281..f578867f8 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -919,6 +919,7 @@ subroutine material_parseTexture IO_floatValue, & IO_stringValue use config, only: & + config_deallocate, & config_texture use math, only: & inRad, & @@ -1058,7 +1059,7 @@ subroutine material_parseTexture endif enddo - deallocate(config_texture) + call config_deallocate('material.config/texture') end subroutine material_parseTexture @@ -1090,6 +1091,7 @@ subroutine material_populateGrains use config, only: & config_homogenization, & config_microstructure, & + config_deallocate, & homogenization_name, & microstructure_name use IO, only: & @@ -1426,7 +1428,7 @@ subroutine material_populateGrains deallocate(texture_transformation) deallocate(Nelems) deallocate(elemsOfHomogMicro) - deallocate(config_microstructure) + call config_deallocate('material.config/microstructure') end subroutine material_populateGrains From a0cb6811ab371f1406fd59100104f6f23106f34b Mon Sep 17 00:00:00 2001 From: Test User Date: Wed, 22 Aug 2018 17:20:29 +0200 Subject: [PATCH 60/88] [skip ci] updated version information after successful test of v2.0.2-394-g51dbc6c4 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 0f2fd848d..25c6284d7 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-390-g7c683d4f +v2.0.2-394-g51dbc6c4 From 1a943df97e171ea6e11b19c4e8037cf8c552b58f Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 17:52:00 +0200 Subject: [PATCH 61/88] small flaws --- src/DAMASK_interface.f90 | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/DAMASK_interface.f90 b/src/DAMASK_interface.f90 index 8d146c014..02a1ad1d8 100644 --- a/src/DAMASK_interface.f90 +++ b/src/DAMASK_interface.f90 @@ -318,21 +318,20 @@ function rectifyPath(path) implicit none character(len=*) :: path - character(len=len_trim(path)) :: rectifyPath + character(len=1024) :: rectifyPath integer :: i,j,k,l ! no pInt !-------------------------------------------------------------------------------------------------- ! remove /./ from path - l = len_trim(path) - rectifyPath = path + rectifyPath = trim(path) + l = len_trim(rectifyPath) do i = l,3,-1 if (rectifyPath(i-2:i) == '/./') rectifyPath(i-1:l) = rectifyPath(i+1:l)//' ' enddo !-------------------------------------------------------------------------------------------------- ! remove // from path - l = len_trim(path) - rectifyPath = path + l = len_trim(rectifyPath) do i = l,2,-1 if (rectifyPath(i-1:i) == '//') rectifyPath(i-1:l) = rectifyPath(i:l)//' ' enddo From dc596e678942bf82389e3189400cfec4c6cfe319 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 18:09:17 +0200 Subject: [PATCH 62/88] zero termination does not work --- src/system_routines.f90 | 25 ++++++++++++------------- 1 file changed, 12 insertions(+), 13 deletions(-) diff --git a/src/system_routines.f90 b/src/system_routines.f90 index 662751067..bea777a3d 100644 --- a/src/system_routines.f90 +++ b/src/system_routines.f90 @@ -85,23 +85,22 @@ character(len=1024) function getCWD() C_NULL_CHAR implicit none - character(kind=C_CHAR), dimension(1024) :: strFixedLength ! C string is an array + character(kind=C_CHAR), dimension(1024) :: charArray ! C string is an array integer(C_INT) :: stat integer :: i - call getCurrentWorkDir_C(strFixedLength,stat) + call getCurrentWorkDir_C(charArray,stat) if (stat /= 0_C_INT) then getCWD = 'Error occured when getting currend working directory' else getCWD = repeat('',len(getCWD)) - do i=1,1024 ! copy array components until Null string is found - if (strFixedLength(i) /= C_NULL_CHAR) then - getCWD(i:i)=strFixedLength(i) + arrayToString: do i=1,len(getCWD) + if (charArray(i) /= C_NULL_CHAR) then + getCWD(i:i)=charArray(i) else - getCWD(i:i)=char(0) exit endif - enddo + enddo arrayToString endif end function getCWD @@ -117,22 +116,22 @@ character(len=1024) function getHostName() C_NULL_CHAR implicit none - character(kind=C_CHAR), dimension(1024) :: strFixedLength ! C string is an array + character(kind=C_CHAR), dimension(1024) :: charArray ! C string is an array integer(C_INT) :: stat integer :: i - call getHostName_C(strFixedLength,stat) + call getHostName_C(charArray,stat) if (stat /= 0_C_INT) then getHostName = 'Error occured when getting host name' else getHostName = repeat('',len(getHostName)) - do i=1,1024 ! copy array components until Null string is found - if (strFixedLength(i) /= C_NULL_CHAR) then - getHostName(i:i)=strFixedLength(i) + arrayToString: do i=1,len(getHostName) + if (charArray(i) /= C_NULL_CHAR) then + getHostName(i:i)=charArray(i) else exit endif - enddo + enddo arrayToString endif end function getHostName From a3b472a74d114c2c4fca3be4437f113257f87dc9 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 18:13:57 +0200 Subject: [PATCH 63/88] test also working for 38-branch appending extension automatically is not really KISS --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index ce48785dc..5002c2082 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit ce48785dcc5c9cae28cd35d45b612223c37c73b0 +Subproject commit 5002c20826d6de6b007060add02df280f62da7af From 8c5f3d4e07b2eada54a4e6a254e227c30a2fa6ab Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 22:52:12 +0200 Subject: [PATCH 64/88] only needed once --- src/config.f90 | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/config.f90 b/src/config.f90 index 959568d7b..f7c8bfcdc 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -45,8 +45,6 @@ module config end type tPartitionedStringList - type(tPartitionedStringList), public :: emptyList - type(tPartitionedStringList), public, protected, allocatable, dimension(:) :: & config_phase, & config_microstructure, & @@ -197,6 +195,7 @@ subroutine parseFile(line,sectionNames,part,& character(len=pStringLen), dimension(:), intent(in) :: fileContent integer(pInt), allocatable, dimension(:) :: partPosition + type(tPartitionedStringList) :: emptyList integer(pInt) :: i logical :: echo @@ -364,11 +363,11 @@ subroutine finalizeArray(this) type(tPartitionedStringList), pointer :: temp ! bug in Gfortran? do i=1, size(this) - if (associated(this(i)%next)) then + !if (associated(this(i)%next)) then temp => this(i)%next !deallocate(this(i)) !internal compiler error: in gfc_build_final_call, at fortran/trans.c:975 deallocate(temp) - endif + !endif enddo end subroutine finalizeArray From 271b9ba76bcd5135b10da4748bfe96b1cd60f7f0 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 22 Aug 2018 23:28:47 +0200 Subject: [PATCH 65/88] intersting note ... --- src/prec.f90 | 1 + 1 file changed, 1 insertion(+) diff --git a/src/prec.f90 b/src/prec.f90 index 959ee77ba..f6c0fd543 100644 --- a/src/prec.f90 +++ b/src/prec.f90 @@ -7,6 +7,7 @@ !> @brief setting precision for real and int type !-------------------------------------------------------------------------------------------------- module prec +! ToDo: use, intrinsic :: iso_fortran_env, only : I8 => int64, WP => real64 implicit none private #if (FLOAT==8) From 7ecb7689f166f6877f622e4d10b4f09f108bb68f Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Thu, 23 Aug 2018 00:13:57 +0200 Subject: [PATCH 66/88] Intel compiler failed with SIGSEV derived types, pointers, finalize .... altogether seems to bring both Compilers to their limits. I cannot see what was wrong before, but now it works and might be a little faster --- src/config.f90 | 38 ++++++++++++++++++-------------------- 1 file changed, 18 insertions(+), 20 deletions(-) diff --git a/src/config.f90 b/src/config.f90 index f7c8bfcdc..837818756 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -194,41 +194,39 @@ subroutine parseFile(line,sectionNames,part,& type(tPartitionedStringList), allocatable, dimension(:), intent(out) :: part character(len=pStringLen), dimension(:), intent(in) :: fileContent - integer(pInt), allocatable, dimension(:) :: partPosition - type(tPartitionedStringList) :: emptyList - integer(pInt) :: i + integer(pInt), allocatable, dimension(:) :: partPosition ! position of [] tags + last line in section + integer(pInt) :: i, j logical :: echo echo = .false. - allocate(part(0)) allocate(partPosition(0)) - + do i = 1_pInt, size(fileContent) line = trim(fileContent(i)) if (IO_getTag(line,'<','>') /= '') exit nextSection: if (IO_getTag(line,'[',']') /= '') then - part = [part, emptyList] partPosition = [partPosition, i] cycle endif nextSection - inSection: if (size(part) > 0_pInt) then - call part(size(part))%add(trim(adjustl(line))) - else inSection - if (trim(IO_getTag(line,'/','/')) == 'echo') echo = .true. - endif inSection + if (size(partPosition) < 1_pInt) & + echo = (trim(IO_getTag(line,'/','/')) == 'echo') .or. echo enddo allocate(sectionNames(size(partPosition))) - do i = 1_pInt, size(partPosition) - sectionNames(i) = trim(adjustl(fileContent(partPosition(i)))) - enddo + allocate(part(size(partPosition))) - if (echo) then - do i = 1, size(sectionNames) - write(6,'(a)') 'section',i, '"'//trim(sectionNames(i))//'"' + partPosition = [partPosition, i] ! needed when actually storing content + + do i = 1_pInt, size(partPosition) -1_pInt + sectionNames(i) = trim(adjustl(fileContent(partPosition(i)))) + do j = partPosition(i) + 1_pInt, partPosition(i+1) -1_pInt + call part(i)%add(trim(adjustl(fileContent(j)))) + enddo + if (echo) then + write(6,*) 'section',i, '"'//trim(sectionNames(i))//'"' call part(i)%show() - end do - end if + endif + enddo end subroutine parseFile @@ -316,7 +314,7 @@ subroutine show(this) item => this do while (associated(item%next)) - write(6,'(a)') trim(item%string%val) + write(6,'(a)') ' '//trim(item%string%val) item => item%next end do From 8cf6dea81899ea71065420f645cc8e575119f677 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Thu, 23 Aug 2018 06:56:13 +0200 Subject: [PATCH 67/88] one more test compatible with 38-.. branch --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index 5002c2082..486a318b7 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 5002c20826d6de6b007060add02df280f62da7af +Subproject commit 486a318b7ce76fd107fe16dc9876ad36929d14d4 From 4867dfa20c7133445550f03bbc3f6a3754e65410 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Thu, 23 Aug 2018 08:24:47 +0200 Subject: [PATCH 68/88] test working for 32-.. branch --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index 486a318b7..55551f34c 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 486a318b7ce76fd107fe16dc9876ad36929d14d4 +Subproject commit 55551f34c08c4e95feedef35646971116464abc3 From acd956ea6225a557a64338c0e9f07b655e592ac7 Mon Sep 17 00:00:00 2001 From: Test User Date: Thu, 23 Aug 2018 13:38:02 +0200 Subject: [PATCH 69/88] [skip ci] updated version information after successful test of v2.0.2-401-ga3b472a7 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 25c6284d7..5a1edffc9 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-394-g51dbc6c4 +v2.0.2-401-ga3b472a7 From fa72998afca08c5cf07d12d657ffc8191f0a7d89 Mon Sep 17 00:00:00 2001 From: Test User Date: Fri, 24 Aug 2018 06:48:43 +0200 Subject: [PATCH 70/88] [skip ci] updated version information after successful test of v2.0.2-402-g8cf6dea8 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 25c6284d7..b1aa06829 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-394-g51dbc6c4 +v2.0.2-402-g8cf6dea8 From ac011684dd176584fb7129a0b39281b64f0593df Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Fri, 24 Aug 2018 10:34:04 +0200 Subject: [PATCH 71/88] 3 tests that do not append *.load to the load case file automatic appending will not work for combined spectral and FEM interface as default extension is *.geom for spectral but *.msh for FEM. --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index 55551f34c..dfd67ea44 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 55551f34c08c4e95feedef35646971116464abc3 +Subproject commit dfd67ea44ba88ee1e0a33266a3986c64137908cf From 2c8fd880c032ac75441044c0db924da0bf6f9d59 Mon Sep 17 00:00:00 2001 From: Test User Date: Fri, 24 Aug 2018 13:39:06 +0200 Subject: [PATCH 72/88] [skip ci] updated version information after successful test of v2.0.2-403-g4867dfa2 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 25c6284d7..0f9d611c0 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-394-g51dbc6c4 +v2.0.2-403-g4867dfa2 From 22a232ad0860e6ec19a8c7af8b96e6877532bdc9 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 25 Aug 2018 15:50:43 +0200 Subject: [PATCH 73/88] bug: memory access out of bounds introduced when moderninzing reading in of parameters --- src/lattice.f90 | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/lattice.f90 b/src/lattice.f90 index ca1cd597a..550b4c5c9 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -1278,7 +1278,7 @@ subroutine lattice_init integer(pInt) :: Nphases character(len=65536) :: & tag = '' - integer(pInt) :: section = 0_pInt,i,p + integer(pInt) :: i,p real(pReal), dimension(:), allocatable :: & temp, & CoverA, & !< c/a ratio for low symmetry type lattice @@ -1388,9 +1388,9 @@ subroutine lattice_init tag = config_phase(p)%getString('trans_lattice_structure',defaultVal=tag) select case(trim(tag)) case('bcc') - trans_lattice_structure(section) = LATTICE_bcc_ID + trans_lattice_structure(p) = LATTICE_bcc_ID case('hex','hexagonal') - trans_lattice_structure(section) = LATTICE_hex_ID + trans_lattice_structure(p) = LATTICE_hex_ID end select lattice_C66(1,1,p) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal) From a4638881569e17945d6c0bbc35ab383a5a10f3a9 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sat, 25 Aug 2018 15:51:28 +0200 Subject: [PATCH 74/88] test in PRIVATE improved --- PRIVATE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/PRIVATE b/PRIVATE index dfd67ea44..81fd7109f 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit dfd67ea44ba88ee1e0a33266a3986c64137908cf +Subproject commit 81fd7109fea8456b8eecaaef0eec041edcce7792 From 7af7e45b6da5c3254e6a404912f05f9ada33591b Mon Sep 17 00:00:00 2001 From: Test User Date: Sun, 26 Aug 2018 05:02:31 +0200 Subject: [PATCH 75/88] [skip ci] updated version information after successful test of v2.0.2-409-gac011684 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 5a1edffc9..390024a1f 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-401-ga3b472a7 +v2.0.2-409-gac011684 From 241b2ade8b015ecc0d6debd97c9fcf015e6aeedf Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 26 Aug 2018 11:40:38 +0200 Subject: [PATCH 76/88] more portable way to define PI https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/490432 and compiler will not complain about truncation --- PRIVATE | 2 +- src/math.f90 | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/PRIVATE b/PRIVATE index 81fd7109f..a764ade04 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 81fd7109fea8456b8eecaaef0eec041edcce7792 +Subproject commit a764ade044735df35fac93a5204446291ee29abc diff --git a/src/math.f90 b/src/math.f90 index 955be4457..4179d6edc 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -12,7 +12,7 @@ module math implicit none private - real(pReal), parameter, public :: PI = 3.141592653589793_pReal !< ratio of a circle's circumference to its diameter + real(pReal), parameter, public :: PI = acos(-1.0_pReal) !< ratio of a circle's circumference to its diameter real(pReal), parameter, public :: INDEG = 180.0_pReal/PI !< conversion from radian into degree real(pReal), parameter, public :: INRAD = PI/180.0_pReal !< conversion from degree into radian complex(pReal), parameter, public :: TWOPIIMG = (0.0_pReal,2.0_pReal)*(PI,0.0_pReal) !< Re(0.0), Im(2xPi) From a5f139b786b33c7ddac12818214b7d9868ff279f Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Sun, 26 Aug 2018 11:53:18 +0200 Subject: [PATCH 77/88] unused variables --- src/plastic_isotropic.f90 | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/plastic_isotropic.f90 b/src/plastic_isotropic.f90 index 264fe7e18..d65fe583f 100644 --- a/src/plastic_isotropic.f90 +++ b/src/plastic_isotropic.f90 @@ -109,11 +109,9 @@ use IO type(tParameters), pointer :: prm integer(pInt) :: & - o, & phase, & instance, & maxNinstance, & - mySize, & sizeDotState, & sizeState, & sizeDeltaState @@ -136,7 +134,6 @@ use IO plastic_isotropic_output = '' allocate(plastic_isotropic_Noutput(maxNinstance), source=0_pInt) -! inernal variable allocate(param(maxNinstance)) ! one container of parameters per instance allocate(state(maxNinstance)) ! internal state aliases allocate(dotState(maxNinstance)) From c6c853419b3fdddbe3b3925eb33768251ba25ccd Mon Sep 17 00:00:00 2001 From: Test User Date: Sun, 26 Aug 2018 23:28:33 +0200 Subject: [PATCH 78/88] [skip ci] updated version information after successful test of v2.0.2-414-ga4638881 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 5a1edffc9..adc0ff999 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-401-ga3b472a7 +v2.0.2-414-ga4638881 From d765cf285b32a3b36d0aa1920682e12cc2e36140 Mon Sep 17 00:00:00 2001 From: Test User Date: Mon, 27 Aug 2018 08:11:39 +0200 Subject: [PATCH 79/88] [skip ci] updated version information after successful test of v2.0.2-442-gb11666ef --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 390024a1f..21a7c7c31 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-409-gac011684 +v2.0.2-442-gb11666ef From 6ed68c91349ba89ba47f5793e236684a73350c65 Mon Sep 17 00:00:00 2001 From: Test User Date: Tue, 28 Aug 2018 05:26:48 +0200 Subject: [PATCH 80/88] [skip ci] updated version information after successful test of v2.0.2-474-g38fd517c --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index 21a7c7c31..fd2858d51 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-442-gb11666ef +v2.0.2-474-g38fd517c From 94695f773ef495929a8ae961e9bfc2d1907cc932 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Tue, 28 Aug 2018 07:47:05 +0200 Subject: [PATCH 81/88] more verbose and works for arbitrary precision --- src/math.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/math.f90 b/src/math.f90 index 4179d6edc..440ee5303 100644 --- a/src/math.f90 +++ b/src/math.f90 @@ -36,13 +36,13 @@ module math real(pReal), dimension(6), parameter, private :: & nrmMandel = [& - 1.0_pReal, 1.0_pReal, 1.0_pReal,& - 1.414213562373095_pReal, 1.414213562373095_pReal, 1.414213562373095_pReal ] !< weighting for Mandel notation (forward) + 1.0_pReal, 1.0_pReal, 1.0_pReal, & + sqrt(2.0_pReal), sqrt(2.0_pReal), sqrt(2.0_pReal) ] !< weighting for Mandel notation (forward) real(pReal), dimension(6), parameter , public :: & invnrmMandel = [& - 1.0_pReal, 1.0_pReal, 1.0_pReal,& - 0.7071067811865476_pReal, 0.7071067811865476_pReal, 0.7071067811865476_pReal ] !< weighting for Mandel notation (backward) + 1.0_pReal, 1.0_pReal, 1.0_pReal, & + 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal) ] !< weighting for Mandel notation (backward) integer(pInt), dimension (2,6), parameter, private :: & mapVoigt = reshape([& From 42f8b0a06378bdd7ffe8b3a91961b55e6842166c Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Fri, 24 Aug 2018 12:42:30 +0200 Subject: [PATCH 82/88] labels of slip and twin systems for more self-explanatory output --- src/lattice.f90 | 42 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 42 insertions(+) diff --git a/src/lattice.f90 b/src/lattice.f90 index 550b4c5c9..ffe1c239d 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -111,6 +111,9 @@ module lattice -1,-1, 0, -1, 1,-1 & ! D6 ],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Nslip]) !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli + character(len=*), dimension(1), parameter, public :: LATTICE_FCC_SLIPFAMILY_NAME = & + ['<0 1 -1>{1 1 1}'] + real(pReal), dimension(3+3,LATTICE_fcc_Ntwin), parameter, private :: & LATTICE_fcc_systemTwin = reshape(real( [& -2, 1, 1, 1, 1, 1, & @@ -127,6 +130,9 @@ module lattice -1, 1, 2, -1, 1,-1 & ],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Ntwin]) !< Twin system <112>{111} directions. Sorted according to Eisenlohr & Hantcherli + character(len=*), dimension(1), parameter, public :: LATTICE_FCC_TWINFAMILY_NAME = & + ['<-2 1 1>{1 1 1}'] + real(pReal), dimension(3+3,LATTICE_fcc_Ntrans), parameter, private :: & LATTICE_fccTohex_systemTrans = reshape(real( [& -2, 1, 1, 1, 1, 1, & @@ -433,6 +439,10 @@ module lattice ! 1,-1, 1, 3, 2,-1 & ],pReal),[ 3_pInt + 3_pInt ,LATTICE_bcc_Nslip]) + character(len=*), dimension(2), parameter, public :: LATTICE_BCC_SLIPFAMILY_NAME = & + ['<1 -1 1>{0 1 1}', & + '<1 -1 1>{2 1 1}'] + real(pReal), dimension(3+3,LATTICE_bcc_Ntwin), parameter, private :: & LATTICE_bcc_systemTwin = reshape(real([& ! Twin system <111>{112} @@ -450,6 +460,9 @@ module lattice 1, 1, 1, 1, 1,-2 & ],pReal),[ 3_pInt + 3_pInt,LATTICE_bcc_Ntwin]) + character(len=*), dimension(1), parameter, public :: LATTICE_BCC_TWINFAMILY_NAME = & + ['<1 1 1>{2 1 1}'] + real(pReal), dimension(LATTICE_bcc_Ntwin), parameter, private :: & LATTICE_bcc_shearTwin = 0.5_pReal*sqrt(2.0_pReal) @@ -618,6 +631,14 @@ module lattice 1, 1, -2, 3, -1, -1, 2, 2 & ],pReal),[ 4_pInt + 4_pInt,LATTICE_hex_Nslip]) !< slip systems for hex sorted by A. Alankar & P. Eisenlohr + character(len=*), dimension(6), parameter, public :: LATTICE_HEX_SLIPFAMILY_NAME = & + ['<1 1 . 1>{0 0 . 1} ', & + '<1 1 . 1>{1 0 . 0} ', & + '<1 0 . 0>{1 1 . 0} ', & + '<1 1 . 0>{-1 1 . 1} ', & + '<1 1 . 3>{-1 0 . 1} ', & + '<1 1 . 3>{-1 -1 . 2}'] + real(pReal), dimension(4+4,LATTICE_hex_Ntwin), parameter, private :: & LATTICE_hex_systemTwin = reshape(real([& ! Compression or Tension =f(twinning shear=f(c/a)) for each metal ! (according to Yoo 1981) @@ -650,6 +671,12 @@ module lattice 1, 1, -2, -3, 1, 1, -2, 2 & ],pReal),[ 4_pInt + 4_pInt ,LATTICE_hex_Ntwin]) !< twin systems for hex, order follows Prof. Tom Bieler's scheme; but numbering in data was restarted from 1 + character(len=*), dimension(4), parameter, public :: LATTICE_HEX_TWINFAMILY_NAME = & + ['<-1 0 . 1>{1 0 . 2} ', & + '<1 1 . 6>{-1 -1 . 1}', & + '<1 0 . -2>{1 0 . 1} ', & + '<1 1 . -3>{1 1 . 2} '] + integer(pInt), dimension(LATTICE_hex_Ntwin), parameter, private :: & LATTICE_hex_shearTwin = reshape(int( [& ! indicator to formula further below 1, & ! <-10.1>{10.2} @@ -926,6 +953,21 @@ module lattice 1, 1, 1, 1,-2, 1 & ],pReal),[ 3_pInt + 3_pInt,LATTICE_bct_Nslip]) !< slip systems for bct sorted by Bieler + character(len=*), dimension(13), parameter, public :: LATTICE_BCT_SLIPFAMILY_NAME = & + ['{1 0 0)<0 0 1] ', & + '{1 1 0)<0 0 1] ', & + '{1 0 0)<0 1 0] ', & + '{1 1 0)<1 -1 1]', & + '{1 1 0)<1 -1 0]', & + '{1 0 0)<0 1 1] ', & + '{0 0 1)<0 1 0] ', & + '{0 0 1)<1 1 0] ', & + '{0 1 1)<0 1 -1]', & + '{0 1 1)<1 -1 1]', & + '{0 1 1)<1 0 0] ', & + '{2 1 1)<0 1 -1]', & + '{2 1 1)<-1 1 1]'] + integer(pInt), dimension(LATTICE_bct_Nslip,LATTICE_bct_Nslip), parameter, public :: & LATTICE_bct_interactionSlipSlip = reshape(int( [& 1, 2, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & From 06e71563510cb12fc0e09cad559cf05e449ac5d6 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Tue, 28 Aug 2018 12:41:21 +0200 Subject: [PATCH 83/88] did not work for values <0 --- src/IO.f90 | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/src/IO.f90 b/src/IO.f90 index 0358785f6..8e1b9e80f 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -1363,12 +1363,16 @@ function IO_continuousIntValues(fileUnit,maxN,lookupName,lookupMap,lookupMaxN) pure function IO_intOut(intToPrint) implicit none - character(len=19) :: N_Digits ! maximum digits for 64 bit integer - character(len=40) :: IO_intOut integer(pInt), intent(in) :: intToPrint + character(len=41) :: IO_intOut + integer(pInt) :: N_digits + character(len=19) :: width ! maximum digits for 64 bit integer + character(len=20) :: min_width ! longer for negative values - write(N_Digits, '(I19.19)') 1_pInt + int(log10(real(intToPrint)),pInt) - IO_intOut = 'I'//trim(N_Digits)//'.'//trim(N_Digits) + N_digits = 1_pInt + int(log10(real(max(abs(intToPrint),1_pInt))),pInt) + write(width, '(I19.19)') N_digits + write(min_width, '(I20.20)') N_digits + merge(1_pInt,0_pInt,intToPrint < 0_pInt) + IO_intOut = 'I'//trim(min_width)//'.'//trim(width) end function IO_intOut From 8e9e9ca7526e9b682ba230920ea8a97ce3163725 Mon Sep 17 00:00:00 2001 From: Test User Date: Tue, 28 Aug 2018 13:19:47 +0200 Subject: [PATCH 84/88] [skip ci] updated version information after successful test of v2.0.2-476-g94695f77 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index fd2858d51..fa3390c07 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-474-g38fd517c +v2.0.2-476-g94695f77 From e643752180aa0bc3af2ad1e6c8a2a5a1b0affe75 Mon Sep 17 00:00:00 2001 From: Test User Date: Tue, 28 Aug 2018 23:13:17 +0200 Subject: [PATCH 85/88] [skip ci] updated version information after successful test of v2.0.2-478-g06e71563 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index fd2858d51..abe364a39 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-474-g38fd517c +v2.0.2-478-g06e71563 From 680c9e11d4403fb8db151d320284ad5bbe989065 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Wed, 29 Aug 2018 08:26:28 +0200 Subject: [PATCH 86/88] segmentation fault in cause of empty list --- src/config.f90 | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/config.f90 b/src/config.f90 index 837818756..d028eb897 100644 --- a/src/config.f90 +++ b/src/config.f90 @@ -351,7 +351,7 @@ end subroutine finalize !-------------------------------------------------------------------------------------------------- !> @brief cleans entire array of linke lists -!> @details called when variable goes out of scope. +!> @details called when variable goes out of scope and deallocates the list at each array entry !-------------------------------------------------------------------------------------------------- subroutine finalizeArray(this) @@ -361,11 +361,11 @@ subroutine finalizeArray(this) type(tPartitionedStringList), pointer :: temp ! bug in Gfortran? do i=1, size(this) - !if (associated(this(i)%next)) then + if (associated(this(i)%next)) then temp => this(i)%next !deallocate(this(i)) !internal compiler error: in gfc_build_final_call, at fortran/trans.c:975 deallocate(temp) - !endif + endif enddo end subroutine finalizeArray From 8fd3ac639668f6fb1f37e1d98dd5e8b103bc27e1 Mon Sep 17 00:00:00 2001 From: Test User Date: Wed, 29 Aug 2018 13:23:54 +0200 Subject: [PATCH 87/88] [skip ci] updated version information after successful test of v2.0.2-485-gf2acc148 --- VERSION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/VERSION b/VERSION index fa3390c07..3caf58c39 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-476-g94695f77 +v2.0.2-485-gf2acc148 From cb6b876769cc25ccd728675a87bed81fc28ded48 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Thu, 30 Aug 2018 00:58:01 +0200 Subject: [PATCH 88/88] need test for non-schmid --- PRIVATE | 2 +- examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.config | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/PRIVATE b/PRIVATE index a764ade04..fa02113fa 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit a764ade044735df35fac93a5204446291ee29abc +Subproject commit fa02113fa7a0af3376648e4320318ec337fe79aa diff --git a/examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.config b/examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.config index 6e005f251..c86d516a9 100644 --- a/examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.config +++ b/examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.config @@ -18,5 +18,5 @@ tau0_slip 405.8e6 456.7e6 # per family tausat_slip 872.9e6 971.2e6 # per family h0_slipslip 563.0e9 interaction_slipslip 1 1 1.4 1.4 1.4 1.4 -w0_slip 2.0 +a_slip 2.0 (output) totalshear