Merge branch 'development' into 38-introduce-rudimentary-PETSc-based-FEM-solver

PRIVATE

@@ -1 +1 @@
-Subproject commit 737427a967e098e1cc82f69f5447fd1a02ffa855
+Subproject commit c4471725893e301044924eb0990e2ad619aa0a46

VERSION

@@ -1 +1 @@
-v2.0.2-374-g3e4f6598
+v2.0.2-381-gc03ea8f5

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)

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)

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)

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}

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

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)

src/material.f90

@@ -16,8 +16,8 @@ module material
    tSourceState, &
    tHomogMapping, &
    tPhaseMapping, &
-   p_vec, &
+   group_scalar, &
-   p_intvec
+   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
+ 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
+ type(group_int), dimension (:,:), allocatable :: elemsOfHomogMicro                                ! lists element number in homog, micro array
 
  myDebug = debug_level(debug_material)
 

src/prec.f90

@@ -28,21 +28,21 @@ 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
    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
+     offsetDeltaState = 0_pInt, &                                                                   !< index offset of delta state
-     sizeDeltaState   = 0_pInt, &                                                                   !< size of delta state, i.e. state(offset+1:offset+sizeDot) follows time evolution by deltaState increments
+     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

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, 
+!>           by DAMASK. Interpretating the command line arguments to get load case, geometry file, 
-!>           the arguments parsed to the init routine to get load case, geometry file, working 
+!>           and working directory.
-!>           directory, etc.
 !--------------------------------------------------------------------------------------------------
 module DAMASK_interface
  use prec, only: &

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

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 :: &