Merge branch 'structure-improvements' into 'development'

Directory layout and filename improvements

See merge request damask/DAMASK!567

.gitlab-ci.yml

@@ -164,8 +164,8 @@ setup_Marc:
     - cd $(mktemp -d)
     - cp ${CI_PROJECT_DIR}/examples/Marc/* .
     - python3 -c "import damask;damask.solver.Marc().submit_job('r-value','texture',True,'h')"
-    - mkdir ${TESTROOT}/src
+    - mkdir -p ${TESTROOT}/src/Marc
-    - mv ${CI_PROJECT_DIR}/src/DAMASK_Marc.marc ${TESTROOT}/src
+    - mv ${CI_PROJECT_DIR}/src/Marc/DAMASK_Marc.marc ${TESTROOT}/src/Marc
 
 
 ###################################################################################################

examples/config/debug.yaml

@@ -1,5 +1,5 @@
 phase: [basic, extensive, selective]
-CPFEM: [basic, extensive, selective]
+materialpoint: [basic, extensive, selective]
 
 # options for selective debugging
 element: 1

install/MarcMentat/2020/Marc_tools/include_linux64.patch

@@ -56,15 +56,15 @@
 +
 +# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
 +DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 +DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 +DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
  

install/MarcMentat/2021.2/Marc_tools/include_linux64.patch

@@ -56,15 +56,15 @@
 +
 +# DAMASK compiler calls
 +DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.2 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.2 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.2 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
  

install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch

@@ -55,15 +55,15 @@
 +
 +# DAMASK compiler calls
 +DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.3.1 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.3.1 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.3.1 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +

python/README

@@ -1 +0,0 @@
-../README

python/README.md

@@ -0,0 +1 @@
+../README.md

python/damask/solver/_marc.py

@@ -64,7 +64,7 @@ class Marc:
             Defaults to ''.
 
         """
-        usersub = (self.damask_root/'src/DAMASK_Marc').with_suffix('.f90' if compile else '.marc')
+        usersub = (self.damask_root/'src/Marc/DAMASK_Marc').with_suffix('.f90' if compile else '.marc')
         if not usersub.is_file():
             raise FileNotFoundError(f'subroutine ({"source" if compile else "binary"}) "{usersub}" not found')
 

src/CMakeLists.txt

@@ -6,12 +6,6 @@ endif()
 
 file(GLOB damask-sources CONFIGURE_DEPENDS *.f90 *.c)
 
-# probably we should have a subfolder for MSC.Marc
-list(FILTER damask-sources EXCLUDE REGEX ".*CPFEM.f90")
-list(FILTER damask-sources EXCLUDE REGEX ".*DAMASK_Marc.*.f90")
-list(FILTER damask-sources EXCLUDE REGEX ".*commercialFEM_fileList.*.f90")
-
-
 if(PROJECT_NAME STREQUAL "damask-grid")
     set(executable-name "DAMASK_grid")
     file(GLOB solver-sources CONFIGURE_DEPENDS grid/*.f90)

src/Marc/DAMASK_Marc.f90

@@ -15,7 +15,7 @@
 #define MARC4DAMASK Marc4DAMASK
 #endif
 
-#include "prec.f90"
+#include "../prec.f90"
 
 module DAMASK_interface
   use prec
@@ -46,7 +46,7 @@ subroutine DAMASK_interface_init
   integer                 :: ierr
   character(len=pPathLen) :: wd
 
-  print'(/,1x,a)', '<<<+-  DAMASK_marc init -+>>>'
+  print'(/,1x,a)', '<<<+-  DAMASK_Marc init -+>>>'
 
   print*, 'Roters et al., Computational Materials Science 158:420–478, 2019'
   print*, 'https://doi.org/10.1016/j.commatsci.2018.04.030'
@@ -139,8 +139,55 @@ end function solverIsSymmetric
 
 end module DAMASK_interface
 
-
+#include "../parallelization.f90"
-#include "commercialFEM_fileList.f90"
+#include "../constants.f90"
+#include "../IO.f90"
+#include "../YAML_types.f90"
+#include "../YAML_parse.f90"
+#include "../HDF5_utilities.f90"
+#include "../results.f90"
+#include "../config.f90"
+#include "../LAPACK_interface.f90"
+#include "../math.f90"
+#include "../rotations.f90"
+#include "../polynomials.f90"
+#include "../lattice.f90"
+#include "../element.f90"
+#include "../geometry_plastic_nonlocal.f90"
+#include "../discretization.f90"
+#include "discretization_Marc.f90"
+#include "../material.f90"
+#include "../phase.f90"
+#include "../phase_mechanical.f90"
+#include "../phase_mechanical_elastic.f90"
+#include "../phase_mechanical_plastic.f90"
+#include "../phase_mechanical_plastic_none.f90"
+#include "../phase_mechanical_plastic_isotropic.f90"
+#include "../phase_mechanical_plastic_phenopowerlaw.f90"
+#include "../phase_mechanical_plastic_kinehardening.f90"
+#include "../phase_mechanical_plastic_dislotwin.f90"
+#include "../phase_mechanical_plastic_dislotungsten.f90"
+#include "../phase_mechanical_plastic_nonlocal.f90"
+#include "../phase_mechanical_eigen.f90"
+#include "../phase_mechanical_eigen_cleavageopening.f90"
+#include "../phase_mechanical_eigen_thermalexpansion.f90"
+#include "../phase_thermal.f90"
+#include "../phase_thermal_dissipation.f90"
+#include "../phase_thermal_externalheat.f90"
+#include "../phase_damage.f90"
+#include "../phase_damage_isobrittle.f90"
+#include "../phase_damage_anisobrittle.f90"
+#include "../homogenization.f90"
+#include "../homogenization_mechanical.f90"
+#include "../homogenization_mechanical_pass.f90"
+#include "../homogenization_mechanical_isostrain.f90"
+#include "../homogenization_mechanical_RGC.f90"
+#include "../homogenization_thermal.f90"
+#include "../homogenization_thermal_pass.f90"
+#include "../homogenization_thermal_isotemperature.f90"
+#include "../homogenization_damage.f90"
+#include "../homogenization_damage_pass.f90"
+#include "materialpoint_Marc.f90"
 
 !--------------------------------------------------------------------------------------------------
 !> @brief This is the MSC.Marc user subroutine for defining material behavior
@@ -158,9 +205,9 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   use DAMASK_interface
   use config
   use YAML_types
-  use discretization_marc
+  use discretization_Marc
   use homogenization
-  use CPFEM
+  use materialpoint_Marc
 
   implicit none
   include "omp_lib.h"                                                                               ! the openMP function library
@@ -214,8 +261,8 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
 ! Marc common blocks are in fixed format so they have to be reformated to free format (f90)
 ! Beware of changes in newer Marc versions
 
-#include QUOTE(PASTE(./Marc/include/concom,MARC4DAMASK))                                            ! concom is needed for inc, lovl
+#include QUOTE(PASTE(include/concom,MARC4DAMASK))                                                   ! concom is needed for inc, lovl
-#include QUOTE(PASTE(./Marc/include/creeps,MARC4DAMASK))                                            ! creeps is needed for timinc (time increment)
+#include QUOTE(PASTE(include/creeps,MARC4DAMASK))                                                   ! creeps is needed for timinc (time increment)
 
   logical :: cutBack
   real(pReal), dimension(6) ::   stress
@@ -232,7 +279,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   logical, save :: &
     lastIncConverged  = .false., &                                                                  !< needs description
     outdatedByNewInc  = .false., &                                                                  !< needs description
-    CPFEM_init_done   = .false., &                                                                  !< remember whether init has been done already
+    materialpoint_init_done   = .false., &                                                          !< remember whether init has been done already
     debug_basic       = .true.
   class(tNode), pointer :: &
     debug_Marc                                                                                      ! pointer to Marc debug options
@@ -255,9 +302,9 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   defaultNumThreadsInt = omp_get_num_threads()                                                      ! remember number of threads set by Marc
   call omp_set_num_threads(1_pI32)                                                                  ! no openMP
 
-  if (.not. CPFEM_init_done) then
+  if (.not. materialpoint_init_done) then
-    CPFEM_init_done = .true.
+    materialpoint_init_done = .true.
-    call CPFEM_initAll
+    call materialpoint_initAll
     debug_Marc => config_debug%get('Marc',defaultVal=emptyList)
     debug_basic = debug_Marc%contains('basic')
   endif
@@ -265,9 +312,9 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   computationMode = 0                                                                               ! save initialization value, since it does not result in any calculation
   if (lovl == 4 ) then                                                                              ! jacobian requested by marc
     if (timinc < theDelta .and. theInc == inc .and. lastLovl /= lovl) &                             ! first after cutback
-      computationMode = CPFEM_RESTOREJACOBIAN
+      computationMode = materialpoint_RESTOREJACOBIAN
   elseif (lovl == 6) then                                                                           ! stress requested by marc
-    computationMode = CPFEM_CALCRESULTS
+    computationMode = materialpoint_CALCRESULTS
     if (cptim > theTime .or. inc /= theInc) then                                                    ! reached "convergence"
       terminallyIll = .false.
       cycleCounter = -1                                                                             ! first calc step increments this to cycle = 0
@@ -300,11 +347,11 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
       !call mesh_build_ipCoordinates()                                                              ! update ip coordinates
     endif
     if (outdatedByNewInc) then
-      computationMode = ior(computationMode,CPFEM_AGERESULTS)
+      computationMode = ior(computationMode,materialpoint_AGERESULTS)
       outdatedByNewInc = .false.
     endif
     if (lastIncConverged) then
-      computationMode = ior(computationMode,CPFEM_BACKUPJACOBIAN)
+      computationMode = ior(computationMode,materialpoint_BACKUPJACOBIAN)
       lastIncConverged = .false.
     endif
 
@@ -315,7 +362,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   endif
   lastLovl = lovl
 
-  call CPFEM_general(computationMode,ffn,ffn1,t(1),timinc,m(1),nn,stress,ddsdde)
+  call materialpoint_general(computationMode,ffn,ffn1,t(1),timinc,m(1),nn,stress,ddsdde)
 
   d = ddsdde(1:ngens,1:ngens)
   s = stress(1:ndi+nshear)
@@ -333,7 +380,7 @@ end subroutine hypela2
 subroutine flux(f,ts,n,time)
   use prec
   use homogenization
-  use discretization_marc
+  use discretization_Marc
 
   implicit none
   real(pReal), dimension(6),           intent(in) :: &
@@ -359,15 +406,15 @@ subroutine flux(f,ts,n,time)
 !--------------------------------------------------------------------------------------------------
 subroutine uedinc(inc,incsub)
   use prec
-  use CPFEM
+  use materialpoint_Marc
-  use discretization_marc
+  use discretization_Marc
 
   implicit none
   integer, intent(in) :: inc, incsub
   integer :: n, nqncomp, nqdatatype
   integer, save :: inc_written
   real(pReal), allocatable, dimension(:,:) :: d_n
-#include QUOTE(PASTE(./Marc/include/creeps,MARC4DAMASK))                                            ! creeps is needed for timinc (time increment)
+#include QUOTE(PASTE(include/creeps,MARC4DAMASK))                                                   ! creeps is needed for timinc (time increment)
 
 
   if (inc > inc_written) then
@@ -379,8 +426,8 @@ subroutine uedinc(inc,incsub)
       endif
     enddo
 
-    call discretization_marc_UpdateNodeAndIpCoords(d_n)
+    call discretization_Marc_UpdateNodeAndIpCoords(d_n)
-    call CPFEM_results(inc,cptim)
+    call materialpoint_results(inc,cptim)
 
     inc_written = inc
   endif

src/Marc/discretization_Marc.f90

@@ -136,7 +136,7 @@ end subroutine discretization_Marc_updateNodeAndIpCoords
 !--------------------------------------------------------------------------------------------------
 !> @brief Calculate and set current nodal and IP positions (including cell nodes)
 !--------------------------------------------------------------------------------------------------
-function discretization_marc_FEM2DAMASK_cell(IP_FEM,elem_FEM) result(cell)
+function discretization_Marc_FEM2DAMASK_cell(IP_FEM,elem_FEM) result(cell)
 
   integer, intent(in) :: IP_FEM, elem_FEM
   integer :: cell
@@ -147,7 +147,7 @@ function discretization_marc_FEM2DAMASK_cell(IP_FEM,elem_FEM) result(cell)
   cell = (discretization_Marc_FEM2DAMASK_elem(elem_FEM)-1)*discretization_nIPs + IP_FEM
 
 
-end function discretization_marc_FEM2DAMASK_cell
+end function discretization_Marc_FEM2DAMASK_cell
 
 
 !--------------------------------------------------------------------------------------------------
@@ -1212,5 +1212,4 @@ logical function containsRange(str,chunkPos)
 
 end function containsRange
 
-
 end module discretization_Marc

src/Marc/materialpoint_Marc.f90

@@ -1,9 +1,9 @@
 !--------------------------------------------------------------------------------------------------
 !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief CPFEM engine
+!> @brief materialpoint engine
 !--------------------------------------------------------------------------------------------------
-module CPFEM
+module materialpoint_Marc
   use DAMASK_interface
   use prec
   use IO
@@ -21,30 +21,30 @@ module CPFEM
   use homogenization
 
   use discretization
-  use discretization_marc
+  use discretization_Marc
 
   implicit none
   private
 
   real(pReal), dimension (:,:,:),   allocatable, private :: &
-    CPFEM_cs                                                                                        !< Cauchy stress
+    materialpoint_cs                                                                                !< Cauchy stress
   real(pReal), dimension (:,:,:,:), allocatable, private :: &
-    CPFEM_dcsdE                                                                                     !< Cauchy stress tangent
+    materialpoint_dcsdE                                                                             !< Cauchy stress tangent
   real(pReal), dimension (:,:,:,:), allocatable, private :: &
-    CPFEM_dcsdE_knownGood                                                                           !< known good tangent
+    materialpoint_dcsdE_knownGood                                                                   !< known good tangent
 
   integer,                                       public :: &
     cycleCounter = 0                                                                                !< needs description
 
   integer, parameter,                            public :: &
-    CPFEM_CALCRESULTS     = 2**0, &
+    materialpoint_CALCRESULTS     = 2**0, &
-    CPFEM_AGERESULTS      = 2**1, &
+    materialpoint_AGERESULTS      = 2**1, &
-    CPFEM_BACKUPJACOBIAN  = 2**2, &
+    materialpoint_BACKUPJACOBIAN  = 2**2, &
-    CPFEM_RESTOREJACOBIAN = 2**3
+    materialpoint_RESTOREJACOBIAN = 2**3
 
   type, private :: tNumerics
     integer :: &
-      iJacoStiffness                                                                                 !< frequency of stiffness update
+      iJacoStiffness                                                                                !< frequency of stiffness update
   end type tNumerics
 
   type(tNumerics), private :: num
@@ -59,12 +59,12 @@ module CPFEM
       ip
   end type tDebugOptions
 
-  type(tDebugOptions), private :: debugCPFEM
+  type(tDebugOptions), private :: debugmaterialpoint
 
   public :: &
-    CPFEM_general, &
+    materialpoint_general, &
-    CPFEM_initAll, &
+    materialpoint_initAll, &
-    CPFEM_results
+    materialpoint_results
 
 contains
 
@@ -72,7 +72,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Initialize all modules.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_initAll
+subroutine materialpoint_initAll
 
   call DAMASK_interface_init
   call prec_init
@@ -86,54 +86,54 @@ subroutine CPFEM_initAll
   call rotations_init
   call polynomials_init
   call lattice_init
-  call discretization_marc_init
+  call discretization_Marc_init
   call material_init(.false.)
   call phase_init
   call homogenization_init
-  call CPFEM_init
+  call materialpoint_init
   call config_deallocate
 
-end subroutine CPFEM_initAll
+end subroutine materialpoint_initAll
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief allocate the arrays defined in module CPFEM and initialize them
+!> @brief allocate the arrays defined in module materialpoint and initialize them
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_init
+subroutine materialpoint_init
 
   class(tNode), pointer :: &
-    debug_CPFEM
+    debug_materialpoint
 
-  print'(/,1x,a)', '<<<+-  CPFEM init  -+>>>'; flush(IO_STDOUT)
+  print'(/,1x,a)', '<<<+-  materialpoint init  -+>>>'; flush(IO_STDOUT)
 
-  allocate(CPFEM_cs(               6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
+  allocate(materialpoint_cs(               6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
-  allocate(CPFEM_dcsdE(          6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
+  allocate(materialpoint_dcsdE(          6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
-  allocate(CPFEM_dcsdE_knownGood(6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
+  allocate(materialpoint_dcsdE_knownGood(6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
 
 !------------------------------------------------------------------------------
 ! read debug options
 
-  debug_CPFEM => config_debug%get('CPFEM',defaultVal=emptyList)
+  debug_materialpoint => config_debug%get('materialpoint',defaultVal=emptyList)
-  debugCPFEM%basic     = debug_CPFEM%contains('basic')
+  debugmaterialpoint%basic     = debug_materialpoint%contains('basic')
-  debugCPFEM%extensive = debug_CPFEM%contains('extensive')
+  debugmaterialpoint%extensive = debug_materialpoint%contains('extensive')
-  debugCPFEM%selective = debug_CPFEM%contains('selective')
+  debugmaterialpoint%selective = debug_materialpoint%contains('selective')
-  debugCPFEM%element   = config_debug%get_asInt('element',defaultVal = 1)
+  debugmaterialpoint%element   = config_debug%get_asInt('element',defaultVal = 1)
-  debugCPFEM%ip        = config_debug%get_asInt('integrationpoint',defaultVal = 1)
+  debugmaterialpoint%ip        = config_debug%get_asInt('integrationpoint',defaultVal = 1)
 
-  if(debugCPFEM%basic) then
+  if(debugmaterialpoint%basic) then
-    print'(a32,1x,6(i8,1x))',   'CPFEM_cs:              ', shape(CPFEM_cs)
+    print'(a32,1x,6(i8,1x))',   'materialpoint_cs:              ', shape(materialpoint_cs)
-    print'(a32,1x,6(i8,1x))',   'CPFEM_dcsdE:           ', shape(CPFEM_dcsdE)
+    print'(a32,1x,6(i8,1x))',   'materialpoint_dcsdE:           ', shape(materialpoint_dcsdE)
-    print'(a32,1x,6(i8,1x),/)', 'CPFEM_dcsdE_knownGood: ', shape(CPFEM_dcsdE_knownGood)
+    print'(a32,1x,6(i8,1x),/)', 'materialpoint_dcsdE_knownGood: ', shape(materialpoint_dcsdE_knownGood)
     flush(IO_STDOUT)
   endif
 
-end subroutine CPFEM_init
+end subroutine materialpoint_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief perform initialization at first call, update variables and call the actual material model
+!> @brief Update variables and call the material model.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyStress, jacobian)
+subroutine materialpoint_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyStress, jacobian)
 
   integer, intent(in) ::                              elFE, &                                       !< FE element number
                                                       ip                                            !< integration point number
@@ -161,7 +161,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
   elCP = discretization_Marc_FEM2DAMASK_elem(elFE)
   ce   = discretization_Marc_FEM2DAMASK_cell(ip,elFE)
 
-  if (debugCPFEM%basic .and. elCP == debugCPFEM%element .and. ip == debugCPFEM%ip) then
+  if (debugmaterialpoint%basic .and. elCP == debugmaterialpoint%element .and. ip == debugmaterialpoint%ip) then
     print'(/,a)', '#############################################'
     print'(a1,a22,1x,i8,a13)',   '#','element',        elCP,         '#'
     print'(a1,a22,1x,i8,a13)',   '#','ip',             ip,           '#'
@@ -172,26 +172,26 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
     print'(a,/)', '#############################################'; flush (6)
   endif
 
-  if (iand(mode, CPFEM_BACKUPJACOBIAN) /= 0) &
+  if (iand(mode, materialpoint_BACKUPJACOBIAN) /= 0) &
-    CPFEM_dcsde_knownGood = CPFEM_dcsde
+    materialpoint_dcsde_knownGood = materialpoint_dcsde
-  if (iand(mode, CPFEM_RESTOREJACOBIAN) /= 0) &
+  if (iand(mode, materialpoint_RESTOREJACOBIAN) /= 0) &
-    CPFEM_dcsde = CPFEM_dcsde_knownGood
+    materialpoint_dcsde = materialpoint_dcsde_knownGood
 
-  if (iand(mode, CPFEM_AGERESULTS) /= 0) call CPFEM_forward
+  if (iand(mode, materialpoint_AGERESULTS) /= 0) call materialpoint_forward
 
     homogenization_F0(1:3,1:3,ce) = ffn
     homogenization_F(1:3,1:3,ce) = ffn1
 
-  if (iand(mode, CPFEM_CALCRESULTS) /= 0) then
+  if (iand(mode, materialpoint_CALCRESULTS) /= 0) then
 
     validCalculation: if (terminallyIll) then
       call random_number(rnd)
       if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal
-      CPFEM_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
+      materialpoint_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
-      CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
+      materialpoint_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
 
     else validCalculation
-      if (debugCPFEM%extensive)  print'(a,i8,1x,i2)', '<< CPFEM >> calculation for elFE ip ',elFE,ip
+      if (debugmaterialpoint%extensive)  print'(a,i8,1x,i2)', '<< materialpoint >> calculation for elFE ip ',elFE,ip
       call homogenization_mechanical_response(dt,(elCP-1)*discretization_nIPs + ip,(elCP-1)*discretization_nIPs + ip)
       if (.not. terminallyIll) &
         call homogenization_mechanical_response2(dt,[ip,ip],[elCP,elCP])
@@ -200,15 +200,15 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
 
         call random_number(rnd)
         if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal
-        CPFEM_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
+        materialpoint_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
-        CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
+        materialpoint_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
 
       else terminalIllness
 
         ! translate from P to sigma
         Kirchhoff = matmul(homogenization_P(1:3,1:3,ce), transpose(homogenization_F(1:3,1:3,ce)))
         J_inverse  = 1.0_pReal / math_det33(homogenization_F(1:3,1:3,ce))
-        CPFEM_cs(1:6,ip,elCP) = math_sym33to6(J_inverse * Kirchhoff,weighted=.false.)
+        materialpoint_cs(1:6,ip,elCP) = math_sym33to6(J_inverse * Kirchhoff,weighted=.false.)
 
         !  translate from dP/dF to dCS/dE
         H = 0.0_pReal
@@ -224,45 +224,45 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
         forall(i=1:3, j=1:3,k=1:3,l=1:3) &
           H_sym(i,j,k,l) = 0.25_pReal * (H(i,j,k,l) + H(j,i,k,l) + H(i,j,l,k) + H(j,i,l,k))
 
-        CPFEM_dcsde(1:6,1:6,ip,elCP) = math_sym3333to66(J_inverse * H_sym,weighted=.false.)
+        materialpoint_dcsde(1:6,1:6,ip,elCP) = math_sym3333to66(J_inverse * H_sym,weighted=.false.)
 
       endif terminalIllness
     endif validCalculation
 
-    if (debugCPFEM%extensive &
+    if (debugmaterialpoint%extensive &
-         .and. ((debugCPFEM%element == elCP .and. debugCPFEM%ip == ip) .or. .not. debugCPFEM%selective)) then
+        .and. ((debugmaterialpoint%element == elCP .and. debugmaterialpoint%ip == ip) .or. .not. debugmaterialpoint%selective)) then
         print'(a,i8,1x,i2,/,12x,6(f10.3,1x)/)', &
-          '<< CPFEM >> stress/MPa at elFE ip ',   elFE, ip, CPFEM_cs(1:6,ip,elCP)*1.0e-6_pReal
+          '<< materialpoint >> stress/MPa at elFE ip ',   elFE, ip, materialpoint_cs(1:6,ip,elCP)*1.0e-6_pReal
         print'(a,i8,1x,i2,/,6(12x,6(f10.3,1x)/))', &
-          '<< CPFEM >> Jacobian/GPa at elFE ip ', elFE, ip, transpose(CPFEM_dcsdE(1:6,1:6,ip,elCP))*1.0e-9_pReal
+          '<< materialpoint >> Jacobian/GPa at elFE ip ', elFE, ip, transpose(materialpoint_dcsdE(1:6,1:6,ip,elCP))*1.0e-9_pReal
         flush(IO_STDOUT)
     endif
 
   endif
 
-  if (all(abs(CPFEM_dcsdE(1:6,1:6,ip,elCP)) < 1e-10_pReal)) call IO_warning(601,elCP,ip)
+  if (all(abs(materialpoint_dcsdE(1:6,1:6,ip,elCP)) < 1e-10_pReal)) call IO_warning(601,elCP,ip)
 
-  cauchyStress = CPFEM_cs   (1:6,    ip,elCP)
+  cauchyStress = materialpoint_cs   (1:6,    ip,elCP)
-  jacobian     = CPFEM_dcsdE(1:6,1:6,ip,elCP)
+  jacobian     = materialpoint_dcsdE(1:6,1:6,ip,elCP)
 
-end subroutine CPFEM_general
+end subroutine materialpoint_general
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Forward data for new time increment.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_forward
+subroutine materialpoint_forward
 
   call homogenization_forward
   call phase_forward
 
-end subroutine CPFEM_forward
+end subroutine materialpoint_forward
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Trigger writing of results.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_results(inc,time)
+subroutine materialpoint_results(inc,time)
 
   integer,     intent(in) :: inc
   real(pReal), intent(in) :: time
@@ -275,6 +275,6 @@ subroutine CPFEM_results(inc,time)
   call results_finalizeIncrement
   call results_closeJobFile
 
-end subroutine CPFEM_results
+end subroutine materialpoint_results
 
-end module CPFEM
+end module materialpoint_Marc

src/commercialFEM_fileList.f90

@@ -1,54 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief all DAMASK files without solver
-!> @details List of files needed by MSC.Marc
-!--------------------------------------------------------------------------------------------------
-#include "parallelization.f90"
-#include "constants.f90"
-#include "IO.f90"
-#include "YAML_types.f90"
-#include "YAML_parse.f90"
-#include "HDF5_utilities.f90"
-#include "results.f90"
-#include "config.f90"
-#include "LAPACK_interface.f90"
-#include "math.f90"
-#include "rotations.f90"
-#include "polynomials.f90"
-#include "lattice.f90"
-#include "element.f90"
-#include "geometry_plastic_nonlocal.f90"
-#include "discretization.f90"
-#include "Marc/discretization_Marc.f90"
-#include "material.f90"
-#include "phase.f90"
-#include "phase_mechanical.f90"
-#include "phase_mechanical_elastic.f90"
-#include "phase_mechanical_plastic.f90"
-#include "phase_mechanical_plastic_none.f90"
-#include "phase_mechanical_plastic_isotropic.f90"
-#include "phase_mechanical_plastic_phenopowerlaw.f90"
-#include "phase_mechanical_plastic_kinehardening.f90"
-#include "phase_mechanical_plastic_dislotwin.f90"
-#include "phase_mechanical_plastic_dislotungsten.f90"
-#include "phase_mechanical_plastic_nonlocal.f90"
-#include "phase_mechanical_eigen.f90"
-#include "phase_mechanical_eigen_cleavageopening.f90"
-#include "phase_mechanical_eigen_thermalexpansion.f90"
-#include "phase_thermal.f90"
-#include "phase_thermal_dissipation.f90"
-#include "phase_thermal_externalheat.f90"
-#include "phase_damage.f90"
-#include "phase_damage_isobrittle.f90"
-#include "phase_damage_anisobrittle.f90"
-#include "homogenization.f90"
-#include "homogenization_mechanical.f90"
-#include "homogenization_mechanical_pass.f90"
-#include "homogenization_mechanical_isostrain.f90"
-#include "homogenization_mechanical_RGC.f90"
-#include "homogenization_thermal.f90"
-#include "homogenization_thermal_pass.f90"
-#include "homogenization_thermal_isotemperature.f90"
-#include "homogenization_damage.f90"
-#include "homogenization_damage_pass.f90"
-#include "CPFEM.f90"

src/grid/DAMASK_grid.f90

@@ -20,7 +20,7 @@ program DAMASK_grid
   use IO
   use config
   use math
-  use CPFEM2
+  use materialpoint
   use material
   use spectral_utilities
   use grid_mechanical_spectral_basic
@@ -117,7 +117,7 @@ program DAMASK_grid
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
 
-  call CPFEM_initAll
+  call materialpoint_initAll()
   print'(/,1x,a)', '<<<+-  DAMASK_grid init  -+>>>'; flush(IO_STDOUT)
 
   print'(/,1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
@@ -327,7 +327,7 @@ program DAMASK_grid
   writeUndeformed: if (CLI_restartInc < 1) then
     print'(/,1x,a)', '... writing initial configuration to file .................................'
     flush(IO_STDOUT)
-    call CPFEM_results(0,0.0_pReal)
+    call materialpoint_results(0,0.0_pReal)
   endif writeUndeformed
 
   loadCaseLooping: do l = 1, size(loadCases)
@@ -387,7 +387,7 @@ program DAMASK_grid
               case(FIELD_DAMAGE_ID);  call grid_damage_spectral_forward(cutBack)
             end select
           enddo
-          if (.not. cutBack) call CPFEM_forward
+          if (.not. cutBack) call materialpoint_forward
 
 !--------------------------------------------------------------------------------------------------
 ! solve fields
@@ -454,7 +454,7 @@ program DAMASK_grid
         if (mod(inc,loadCases(l)%f_out) == 0 .or. signal) then
           print'(/,1x,a)', '... writing results to file ...............................................'
           flush(IO_STDOUT)
-          call CPFEM_results(totalIncsCounter,t)
+          call materialpoint_results(totalIncsCounter,t)
         endif
         if (signal) call signals_setSIGUSR1(.false.)
         call MPI_Allreduce(signals_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
@@ -468,7 +468,7 @@ program DAMASK_grid
                 call grid_thermal_spectral_restartWrite
             end select
           end do
-          call CPFEM_restartWrite
+          call materialpoint_restartWrite
         endif
         if (signal) call signals_setSIGUSR2(.false.)
         call MPI_Allreduce(signals_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)

src/materialpoint.f90

@@ -3,7 +3,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief needs a good name and description
 !--------------------------------------------------------------------------------------------------
-module CPFEM2
+module materialpoint
   use parallelization
   use signals
   use CLI
@@ -40,7 +40,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Initialize all modules.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_initAll
+subroutine materialpoint_initAll
 
   call parallelization_init
   call CLI_init                                                                        ! Spectral and FEM interface to commandline
@@ -69,21 +69,21 @@ subroutine CPFEM_initAll
   call material_init(restart=CLI_restartInc>0)
   call phase_init
   call homogenization_init
-  call CPFEM_init
+  call materialpoint_init
   call config_deallocate
 
-end subroutine CPFEM_initAll
+end subroutine materialpoint_initAll
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Read restart information if needed.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_init
+subroutine materialpoint_init
 
   integer(HID_T) :: fileHandle
 
 
-  print'(/,1x,a)', '<<<+-  CPFEM init  -+>>>'; flush(IO_STDOUT)
+  print'(/,1x,a)', '<<<+-  materialpoint init  -+>>>'; flush(IO_STDOUT)
 
 
   if (CLI_restartInc > 0) then
@@ -97,13 +97,13 @@ subroutine CPFEM_init
     call HDF5_closeFile(fileHandle)
   endif
 
-end subroutine CPFEM_init
+end subroutine materialpoint_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Write restart information.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_restartWrite
+subroutine materialpoint_restartWrite
 
   integer(HID_T) :: fileHandle
 
@@ -117,24 +117,24 @@ subroutine CPFEM_restartWrite
 
   call HDF5_closeFile(fileHandle)
 
-end subroutine CPFEM_restartWrite
+end subroutine materialpoint_restartWrite
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Forward data for new time increment.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_forward
+subroutine materialpoint_forward
 
   call homogenization_forward
   call phase_forward
 
-end subroutine CPFEM_forward
+end subroutine materialpoint_forward
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Trigger writing of results.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_results(inc,time)
+subroutine materialpoint_results(inc,time)
 
   integer,     intent(in) :: inc
   real(pReal), intent(in) :: time
@@ -147,6 +147,6 @@ subroutine CPFEM_results(inc,time)
   call results_finalizeIncrement
   call results_closeJobFile
 
-end subroutine CPFEM_results
+end subroutine materialpoint_results
 
-end module CPFEM2
+end module materialpoint

src/mesh/DAMASK_mesh.f90

@@ -14,7 +14,7 @@ program DAMASK_mesh
   use parallelization
   use IO
   use math
-  use CPFEM2
+  use materialpoint
   use config
   use discretization_mesh
   use FEM_Utilities
@@ -85,7 +85,7 @@ program DAMASK_mesh
 
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
-  call CPFEM_initAll
+  call materialpoint_initAll()
   print'(/,1x,a)', '<<<+-  DAMASK_mesh init  -+>>>'; flush(IO_STDOUT)
 
 !---------------------------------------------------------------------
@@ -239,7 +239,7 @@ program DAMASK_mesh
 
   print'(/,1x,a)', '... writing initial configuration to file .................................'
   flush(IO_STDOUT)
-  call CPFEM_results(0,0.0_pReal)
+  call materialpoint_results(0,0.0_pReal)
 
   loadCaseLooping: do currentLoadCase = 1, size(loadCases)
     time0 = time                                                                                    ! load case start time
@@ -325,7 +325,7 @@ program DAMASK_mesh
       if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0) then                            ! at output frequency
         print'(/,1x,a)', '... writing results to file ...............................................'
         call FEM_mechanical_updateCoords
-        call CPFEM_results(totalIncsCounter,time)
+        call materialpoint_results(totalIncsCounter,time)
       end if