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DAMASK_EICMD
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Merge remote-tracking branch 'origin/development' into consistent-damage-parameter-names

This commit is contained in:
Martin Diehl 2022-05-22 23:35:42 +02:00
parent f9c43e9db7 4d17adb1bf
commit 77f586b1d7
93 changed files with 4543 additions and 1001 deletions
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2
.github/workflows/Fortran.yml vendored
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@ -2,7 +2,7 @@ name: Grid and Mesh Solver
on: [push]
env:
PETSC_VERSION: '3.17.0'
PETSC_VERSION: '3.17.1'
HOMEBREW_NO_ANALYTICS: 'ON' # Make Homebrew installation a little quicker
HOMEBREW_NO_AUTO_UPDATE: 'ON'
HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'

18
.github/workflows/Python.yml vendored
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@ -11,6 +11,7 @@ jobs:
matrix:
python-version: ['3.8', '3.9'] #, '3.10']
os: [ubuntu-latest, macos-latest, windows-latest]
fail-fast: false
steps:
- uses: actions/checkout@v2
@ -25,16 +26,29 @@ jobs:
python -m pip install --upgrade pip
pip install pytest pandas scipy h5py vtk matplotlib pyyaml
- name: Strip git hash (Unix)
if: runner.os != 'Windows'
run: |
export VERSION=$(cat VERSION)
echo ${VERSION%-*} > VERSION
- name: Strip git hash (Windows)
if: runner.os == 'Windows'
run: |
$VERSION = Get-Content VERSION -first 1
$VERSION,$_ = $VERSION -Split '-g',2,"simplematch"
$VERSION | Out-File VERSION
- name: Install and run unit tests (Unix)
if: runner.os != 'Windows'
run: |
python -m pip install ./python --no-deps -vv --use-feature=in-tree-build
python -m pip install ./python --no-deps -vv
COLUMNS=256 pytest python
- name: Install and run unit tests (Windows)
if: runner.os == 'Windows'
run: |
python -m pip install ./python --no-deps -vv --use-feature=in-tree-build
python -m pip install ./python --no-deps -vv
pytest python -k 'not XDMF'
apt:

10
.gitlab-ci.yml
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@ -47,7 +47,7 @@ variables:
PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
# ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
MSC: "FEM/MSC/2021.3.1"
MSC: "FEM/MSC/2022.1"
IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
HDF5Marc: "HDF5/1.12.1/Intel-19.1.2"
@ -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
- mv ${CI_PROJECT_DIR}/src/DAMASK_Marc.marc ${TESTROOT}/src
- mkdir -p ${TESTROOT}/src/Marc
- mv ${CI_PROJECT_DIR}/src/Marc/DAMASK_Marc.marc ${TESTROOT}/src/Marc
###################################################################################################
@ -234,10 +234,10 @@ update_revision:
- git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
- git pull
- export VERSION=$(git describe ${CI_COMMIT_SHA})
- echo ${VERSION} > python/damask/VERSION
- echo ${VERSION:1} > VERSION
- >
git diff-index --quiet HEAD ||
git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION"
git commit VERSION -m "[skip ci] updated version information after successful test of $VERSION"
- if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
only:
- development

2
CMakeLists.txt
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@ -41,7 +41,7 @@ message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
add_definitions(-DPETSC)
add_definitions(-DDAMASKVERSION="${DAMASK_VERSION}")
add_definitions(-DCMAKE_SYSTEM="${CMAKE_SYSTEM}")
if(PETSC_VERSION VERSION_GREATER_EQUAL 3.17.0)
if(PETSC_VERSION VERSION_EQUAL 3.17.0)
add_definitions("-DCHKERRQ=PetscCall")
endif()

2
PRIVATE

@ -1 +1 @@
Subproject commit dd7f4efd64ebadac74cab84f713a738c71d8b737
Subproject commit 935a1d92a3d124ceaaf8729ad9bff4279fa5447b

13
README
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@ -1,13 +0,0 @@
DAMASK - The Düsseldorf Advanced Material Simulation Kit
Visit damask.mpie.de for installation and usage instructions
CONTACT INFORMATION
Max-Planck-Institut für Eisenforschung GmbH
Max-Planck-Str. 1
40237 Düsseldorf
Germany
damask@mpie.de
https://damask.mpie.de
https://git.damask.mpie.de

15
README.md Normal file
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@ -0,0 +1,15 @@
# DAMASK - The Düsseldorf Advanced Material Simulation Kit
Visit [damask.mpie.de](https://damask.mpie.de) for installation and usage instructions
## Contact Information
Max-Planck-Institut für Eisenforschung GmbH
Max-Planck-Str. 1
40237 Düsseldorf
Germany
damask@mpie.de
https://damask.mpie.de
https://git.damask.mpie.de

1
VERSION
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@ -1 +0,0 @@
python/damask/VERSION

1
VERSION Normal file
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@ -0,0 +1 @@
3.0.0-alpha6-381-gd2c072604

2
examples/config/debug.yaml
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@ -1,5 +1,5 @@
phase: [basic, extensive, selective]
CPFEM: [basic, extensive, selective]
materialpoint: [basic, extensive, selective]
# options for selective debugging
element: 1

5
examples/config/phase/Pt.yaml Normal file
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@ -0,0 +1,5 @@
references:
- https://en.wikipedia.org/wiki/Platinum
lattice: cF
rho: 21450.0

21
examples/config/phase/mechanical/elastic/Hooke_IN625.yaml Normal file
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@ -0,0 +1,21 @@
type: Hooke
references:
- Wang et al.,
Materials Science and Engineering:A 674:406-412, 2016,
https://doi.org/10.1016/j.msea.2016.08.010,
fitted to Tab. 2 (last 3 rows)
C_11: 243.3e+9
C_11,T: -6.380e+5
C_11,T^2: -8.362e+4
C_12: 156.7e+9
C_12,T: 2.091e+7
C_12,T^2: -4.675e+4
C_44: 117.8e+9
C_44,T: -3.800e+7
C_44,T^2: 1.587e+4
T_ref: 293.15

26
examples/config/phase/mechanical/elastic/Hooke_Pt.yaml Normal file
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@ -0,0 +1,26 @@
type: Hooke
references:
- S.M. Collard and R.B. McLellan,
Acta Metallurgica et Materialia 40:699-702, 1992,
https://doi.org/10.1016/0956-7151(92)90011-3
C_11: 373.42e+9
C_11,T: -8.929e+7
C_11,T^2: -1.298e+5
C_11,T^3: 1.2807e+2
C_11,T^4: -4.6114e-2
C_12: 241.74e+9
C_12,T: 5.705e+7
C_12,T^2: 0.4511e+5
C_12,T^3: -0.4860e+2
C_12,T^4: 1.446e-2
C_44: 77.65e+9
C_44,T: -1.342e+7
C_44,T^2: -0.1493e+5
C_44,T^3: 0.1260e+2
C_44,T^4: -0.6470e-2
T_ref: 0

20
examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml Normal file
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@ -0,0 +1,20 @@
type: phenopowerlaw
references:
- K.M. Jackson and C. Lang,
Platinum Metals Review 50:15-19, 2006,
https://doi.org/10.1595/147106705X93359,
fitted from Fig. 5 (Pt-5% Cu recrystallised)
- U.F. Kocks,
Metallurgical and Materials Transactions B 1:1121–1143, 1970,
https://doi.org/10.1007/BF02900224
N_sl: [12]
n_sl: 1.6
a_sl: 0.8
h_0_sl-sl: 300.0e+6
xi_0_sl: [150.0e+6]
xi_inf_sl: [500.0e+6]
h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
dot_gamma_0_sl: 0.0001

6
install/MarcMentat/2020/Marc_tools/include_linux64.patch vendored
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@ -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"

6
install/MarcMentat/2021.2/Marc_tools/include_linux64.patch vendored
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@ -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"

7
install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch vendored
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@ -21,6 +21,7 @@
I8DEFINES="-DI64"
I8CDEFINES="-U_DOUBLE -D_SINGLE"
fi
@@ -556,7 +561,7 @@ then
PROFILE=" $PROFILE -pg"
fi
@ -55,15 +56,15 @@
+
+# DAMASK compiler calls
+DFORTLOWMP="$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=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.3.1 -DDAMASKVERSION=$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"
+

49
install/MarcMentat/2022.1/Marc_tools/comp_damask_hmp.patch vendored Normal file
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@ -0,0 +1,49 @@
---
+++
@@ -6,18 +6,27 @@
DIR=$1
user=$3
program=$4
+usernoext=$user
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+
+# add BLAS options for linking
+ BLAS="%BLAS%"
+
. $DIR/tools/include
DIRJOB=$2
cd $DIRJOB
-echo "Compiling and linking user subroutine $user.f on host `hostname`"
+echo "Compiling and linking user subroutine $user on host `hostname`"
echo "program: $program"
- $FORTRAN $user.f || \
+ $DFORTHIGHMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
- userobj=$user.o
+ userobj=$usernoext.o
$LOAD ${program} $DIR/lib/main.o\
@@ -33,9 +42,13 @@ echo "program: $program"
$TKLIBS \
$MRCLIBS \
$METISLIBS \
+ $BLAS \
$SYSLIBS || \
{
- echo "$0: link failed for $user.o on host `hostname`"
+ echo "$0: link failed for $usernoext.o on host `hostname`"
exit 1
}
/bin/rm $userobj
+ /bin/rm $DIRJOB/*.mod
+ /bin/rm $DIRJOB/*.smod
+ /bin/rm $DIRJOB/*_genmod.f90

49
install/MarcMentat/2022.1/Marc_tools/comp_damask_lmp.patch vendored Normal file
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@ -0,0 +1,49 @@
---
+++
@@ -6,18 +6,27 @@
DIR=$1
user=$3
program=$4
+usernoext=$user
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+
+# add BLAS options for linking
+ BLAS="%BLAS%"
+
. $DIR/tools/include
DIRJOB=$2
cd $DIRJOB
-echo "Compiling and linking user subroutine $user.f on host `hostname`"
+echo "Compiling and linking user subroutine $user on host `hostname`"
echo "program: $program"
- $FORTRAN $user.f || \
+ $DFORTRANLOWMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
- userobj=$user.o
+ userobj=$usernoext.o
$LOAD ${program} $DIR/lib/main.o\
@@ -33,9 +42,13 @@ echo "program: $program"
$TKLIBS \
$MRCLIBS \
$METISLIBS \
+ $BLAS \
$SYSLIBS || \
{
- echo "$0: link failed for $user.o on host `hostname`"
+ echo "$0: link failed for $usernoext.o on host `hostname`"
exit 1
}
/bin/rm $userobj
+ /bin/rm $DIRJOB/*.mod
+ /bin/rm $DIRJOB/*.smod
+ /bin/rm $DIRJOB/*_genmod.f90

49
install/MarcMentat/2022.1/Marc_tools/comp_damask_mp.patch vendored Normal file
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@ -0,0 +1,49 @@
---
+++
@@ -6,18 +6,27 @@
DIR=$1
user=$3
program=$4
+usernoext=$user
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+
+# add BLAS options for linking
+ BLAS="%BLAS%"
+
. $DIR/tools/include
DIRJOB=$2
cd $DIRJOB
-echo "Compiling and linking user subroutine $user.f on host `hostname`"
+echo "Compiling and linking user subroutine $user on host `hostname`"
echo "program: $program"
- $FORTRAN $user.f || \
+ $DFORTRANMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
- userobj=$user.o
+ userobj=$usernoext.o
$LOAD ${program} $DIR/lib/main.o\
@@ -33,9 +42,13 @@ echo "program: $program"
$TKLIBS \
$MRCLIBS \
$METISLIBS \
+ $BLAS \
$SYSLIBS || \
{
- echo "$0: link failed for $user.o on host `hostname`"
+ echo "$0: link failed for $usernoext.o on host `hostname`"
exit 1
}
/bin/rm $userobj
+ /bin/rm $DIRJOB/*.mod
+ /bin/rm $DIRJOB/*.smod
+ /bin/rm $DIRJOB/*_genmod.f90

99
install/MarcMentat/2022.1/Marc_tools/include_linux64.patch vendored Normal file
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@ -0,0 +1,99 @@
---
+++
@@ -166,6 +166,11 @@ if test -n "$MSCCOSIM_HOME"; then
MARC_COSIM_LIB="$MSCCOSIM_HOME/Cosim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
fi
+# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
+H5FC="$(h5fc -shlib -show)"
+HDF5_LIB=${H5FC//ifort/}
+FCOMP="$H5FC"
+
# AEM
if test "$MARCDLLOUTDIR" = ""; then
DLLOUTDIR="$MARC_LIB"
@@ -477,8 +482,8 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
I8DEFINES=
I8CDEFINES=
else
- I8FFLAGS="-i8"
+ I8FFLAGS="-i8 -integer-size 64"
I8DEFINES="-DI64"
I8CDEFINES="-U_DOUBLE -D_SINGLE"
fi
@@ -594,7 +599,7 @@ then
PROFILE=" $PROFILE -pg"
fi
-FORT_OPT="-c -assume byterecl -safe_cray_ptr -mp1 -WB -fp-model source"
+FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source"
if test "$MTHREAD" = "OPENMP"
then
FORT_OPT=" $FORT_OPT -qopenmp"
@@ -607,7 +612,7 @@ else
FORT_OPT=" $FORT_OPT -save -zero"
fi
if test "$MARCHDF_HDF" = "HDF"; then
- FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
+ FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
fi
FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
@@ -621,6 +626,29 @@ FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
# for compiling free form f90 files. high opt, integer(4)
FORTF90="$FCOMP -c -O3"
+# determine DAMASK version
+if test -n "$DAMASK_USER"; then
+ DAMASKROOT=`dirname $DAMASK_USER`/..
+ read DAMASKVERSION < $DAMASKROOT/VERSION
+ DAMASKVERSION="'"$DAMASKVERSION"'"
+else
+ DAMASKVERSION="'N/A'"
+fi
+
+# 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=2022.1 -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=2022.1 -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=2022.1 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
+
if test "$MARCDEBUG" = "ON"
then
FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
@@ -778,7 +806,7 @@ SECLIBS="-L$MARC_LIB -llapi"
SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
-L$MARC_MKL \
- $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs $HDF_LIBS $SOLVER2LIBS"
+ $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs $HDF5_LIB $SOLVER2LIBS"
SOLVERLIBS_DLL=${SOLVERLIBS}
if test "$AEM_DLL" -eq 1
@@ -802,7 +830,7 @@ then
OPENSSL=NONE
fi
-SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib $MARC_RPC_LIB"
+SYSLIBS=" $OPENMP -lpthread -cxxlib $MARC_RPC_LIB"
# Uncomment the following lines to turn on the trace and comment out the next 4 lines
# if test $MPITYPE = intelmpi
@@ -812,7 +840,7 @@ SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib $MARC_RPC_LIB"
# fi
if test $MPITYPE = intelmpi
then
- SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -shared-intel -cxxlib $MARC_RPC_LIB"
+ SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -cxxlib $MARC_RPC_LIB"
fi
if test "$ZLIB" = "ZLIB"; then

710
install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch vendored Normal file
View File

@ -0,0 +1,710 @@
---
+++
@@ -302,7 +302,23 @@ fi
. "$DIR/getarch"
+
+# getting user subroutine file name
+found=0
+for i in "$@"; do
+ if test $found = 1; then
+ DAMASK_USER=$i
+ found=0
+ fi
+ case $i in
+ -u* | -U*)
+ found=1
+ ;;
+ esac
+done
+# sourcing include_linux64 (needs DAMASK_USER to be set)
. $MARC_INCLUDE
+
#
#
@@ -405,7 +421,7 @@ sid=
did=
vid=
user=
-usersubname=
+usernoext=
objs=
qid=background
cpu=
@@ -573,7 +589,7 @@ do
justlist=yes
;;
-fe* | -FE*)
- feature=$value
+ feature=$value
;;
-pr* | -PR*)
@@ -676,50 +692,19 @@ do
esac
;;
-u* | -U*)
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user
- basefile=`$BASENAME $value`
- if test ${basefile##*.} = f
- then
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user.f
- elif test ${basefile##*.} = F
- then
- user=`dirname $value`/`$BASENAME $value .F`
- usersubname=$user.F
- elif test ${basefile##*.} = f90
- then
- user=`dirname $value`/`$BASENAME $value .f90`
- usersubname=$user.f90
- elif test ${basefile##*.} = F90
- then
- user=`dirname $value`/`$BASENAME $value .F90`
- usersubname=$user.F90
- fi
+ user=$value
case $user in
\/*)
;;
*)
user=`pwd`/$user
- usersubname=`pwd`/$usersubname
;;
esac
- if test ! -f $usersubname
- then
- if test -f $usersubname.f
- then
- usersubname=$usersubname.f
- elif test -f $usersubname.F
- then
- usersubname=$usersubname.F
- elif test -f $usersubname.f90
- then
- usersubname=$usersubname.f90
- elif test -f $usersubname.F90
- then
- usersubname=$usersubname.F90
- fi
- fi
+ usernoext=$user
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
;;
-obj | -OBJ)
objs="$value"
@@ -739,19 +724,19 @@ do
;;
esac
;;
- -dl | -DL)
- case $value in
- y* | Y*)
- deletelog=yes
- ;;
- n* | N*)
- deletelog=no
- ;;
- *)
- ;;
- esac
+ -dl | -DL)
+ case $value in
+ y* | Y*)
+ deletelog=yes
+ ;;
+ n* | N*)
+ deletelog=no
+ ;;
+ *)
+ ;;
+ esac
- ;;
+ ;;
-at | -AT)
att=$value
;;
@@ -1207,12 +1192,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 or $DIRPID/$pid.h5 not accessible
fi
fi
fi
- if test "$usersubname"
+ if test "$user"
then
- if test ! -f $usersubname
+ if test ! -f $user
then
error="$error
-user subroutine file $usersubname not accessible"
+user subroutine file $user not accessible"
fi
fi
if test "$objs"
@@ -1386,7 +1371,7 @@ else
else
error="$error
job id required"
- fi
+fi
fi
case $qid in
@@ -1531,7 +1516,7 @@ Program name : $prog
Marc shared lib : $progdll
Version type : $mode
Job ID : $DIRJID/$jid$extra_job_info
-User subroutine name : $usersubname
+User subroutine name : $user
User objects/libs : $objs
Restart file job ID : $rid
Substructure file ID : $sid
@@ -1564,7 +1549,7 @@ Program name : $prog
Marc shared lib : $progdll
Version type : $mode
Job ID : $DIRJID/$jid$extra_job_info
-User subroutine name : $usersubname
+User subroutine name : $user
User objects/libs : $objs
Restart file job ID : $rid
Substructure file ID : $sid
@@ -1687,7 +1672,7 @@ Program name ($prog)? $ECHOTXT"
;;
esac
fi
- $ECHO "User subroutine name ($usersubname)? $ECHOTXT"
+ $ECHO "User subroutine name ($user)? $ECHOTXT"
read value
if test "$value"
then
@@ -1696,50 +1681,19 @@ Program name ($prog)? $ECHOTXT"
user=
;;
*)
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user
- basefile=`$BASENAME $value`
- if test ${basefile##*.} = f
- then
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user.f
- elif test ${basefile##*.} = F
- then
- user=`dirname $value`/`$BASENAME $value .F`
- usersubname=$user.F
- elif test ${basefile##*.} = f90
- then
- user=`dirname $value`/`$BASENAME $value .f90`
- usersubname=$user.f90
- elif test ${basefile##*.} = F90
- then
- user=`dirname $value`/`$BASENAME $value .F90`
- usersubname=$user.F90
- fi
+ user=$value
case $user in
- \/*)
- ;;
- *)
+ \/*)
+ ;;
+ *)
user=`pwd`/$user
- usersubname=`pwd`/$usersubname
- ;;
- esac
- if test ! -f $usersubname
- then
- if test -f $usersubname.f
- then
- usersubname=$usersubname.f
- elif test -f $usersubname.F
- then
- usersubname=$usersubname.F
- elif test -f $usersubname.f90
- then
- usersubname=$usersubname.f90
- elif test -f $usersubname.F90
- then
- usersubname=$usersubname.F90
- fi
- fi
+ ;;
+ esac
+ usernoext=$user
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
;;
esac
fi
@@ -2274,11 +2228,12 @@ fi
#
# user subroutine used
#
+# add DAMASK options for linking
+ DAMASK="-lstdc++"
if test "$user"
then
-# program=$user.marc
- program=$DIRJOB/`$BASENAME $user .f`.marc
+ program=$usernoext.marc
case $program in
\/* | \.\/*)
bd=
@@ -2391,7 +2346,7 @@ fi
fi
if test "$user"
then
- execpath=$DIRJOB/`$BASENAME $user .f`.marc
+ execpath=$usernoext.marc
usersub=1
fi
export execpath
@@ -3274,44 +3229,27 @@ then
echo
if test "$user"
then
- userobj=$DIRJOB/`$BASENAME $user .f`.o
- basefile=`$BASENAME $usersubname`
- if test ${basefile##*.} = f
- then
- usersub=$DIRJOB/`$BASENAME $user .f`.F
- ln -sf "$user.f" "$usersub"
- else
- usersub=$usersubname
- fi
-
+ userobj=$usermoext.o
fi
cat > $jid.runmarcscript << END4
if test "$user"
then
- if test ${basefile##*.} = f
- then
- ln -sf "$user.f" "$usersub"
- fi
if test $MACHINENAME = "CRAY"
then
- $FORTRAN $usersub || \
+ $DFORTHIGHMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
else
- $FORTRAN $usersub -o $userobj || \
+ $DFORTHIGHMP $user -o $userobj || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
fi
- if test ${basefile##*.} = f
- then
- /bin/rm -f "$usersub"
- fi
fi
@@ -3331,10 +3269,11 @@ then
$TKLIBS \
$MRCLIBS \
$METISLIBS \
- $SFLIB \
+ $DAMASK \
+ $SFLIB \
$OPENSSL_LIB \
$SYSLIBS \
- $SECLIBS || \
+ $SECLIBS || \
{
echo "$0: link failed for ${user:+$userobj }$objs"
exit 1
@@ -3344,6 +3283,9 @@ else
prgsav=yes
fi
/bin/rm $userobj 2>/dev/null
+/bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
#
# run marc
@@ -3390,7 +3332,7 @@ if test $dllrun -eq 0; then
fi
else
if test $cpdll = yes; then
- filename=`basename $usersubname .f`
+ filename=$usernoext
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
fi
if test $rmdll = yes
@@ -3556,7 +3498,7 @@ then
# first copy over the user sub if local directories
if test ${dirstatus[$counter]} = "local"
then
- $RCP $user.f $i:$DIR1/
+ $RCP $user $i:$DIR1/
fi
# do the compilation on the other machine
if test ${dirstatus[$counter]} = "shared"
@@ -3569,21 +3511,21 @@ then
remoteuser=$DIR1/`$BASENAME $user`
$RSH $i /bin/rm $remoteprog 2> /dev/null
echo
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
+ $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
# check if successful, the new executable should be there
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
if test "$line"
then
echo compilation and linking successful on host $i
else
- echo "$0: compile failed for $user.f on host $i"
+ echo "$0: compile failed for $user on host $i"
echo " $PRODUCT Exit number 3"
exit 1
fi
# remove the user subroutine on remote machine
if test ${dirstatus[$counter]} = "local"
then
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
fi
fi
fi
@@ -3593,39 +3535,27 @@ then
if test "$userhost"
then
echo
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
- fi
- userobj=$DIRJOB/`$BASENAME $user .f`.o
- basefile=`$BASENAME $usersubname`
- if test ${basefile##*.} = f
- then
- usersub=$DIRJOB/`$BASENAME $user .f`.F
- ln -sf "$user.f" "$usersub"
- else
- usersub=$usersubname
+ echo "Compiling and linking user subroutine $user on host `hostname`"
fi
+ userobj=$usernoext.o
if test $MACHINENAME = "CRAY"
then
- $FORTRAN $usersub || \
+ $DFORTHIGHMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
echo " $PRODUCT Exit number 3"
exit 1
}
/bin/rm $program 2>/dev/null
else
- $FORTRAN $usersub -o $userobj || \
+ $DFORTHIGHMP $user -o $userobj || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
echo " $PRODUCT Exit number 3"
exit 1
}
/bin/rm $program 2>/dev/null
fi
- if test ${basefile##*.} = f
- then
- /bin/rm -f "$usersub"
- fi
fi # if test $user
@@ -3645,10 +3575,11 @@ then
$TKLIBS \
$MRCLIBS \
$METISLIBS \
- $SFLIB \
+ $DAMASK \
+ $SFLIB \
$OPENSSL_LIB \
$SYSLIBS \
- $SECLIBS || \
+ $SECLIBS || \
{
echo "$0: link failed for ${user:+$userobj }$objs"
echo " $PRODUCT Exit number 3"
@@ -3686,6 +3617,9 @@ else # if test $link
prgsav=yes
fi # if test $link
/bin/rm $userobj 2>/dev/null
+/bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
#
# run marc
@@ -3744,42 +3678,42 @@ then
counter=0
if test -f "$host_filt"
then
- for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
- do
- ibase=${i%%.*}
- if test $ibase != $thishost
+ for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+ do
+ ibase=${i%%.*}
+ if test $ibase != $thishost
+ then
+ counter=$((counter+1))
+ DIR1=$DIRJOB
+ line=`grep -v '^#' $userhost | grep "^$ibase "`
+ workdir=`echo $line | $AWK '{print $3}'`
+ if test -n "$workdir"
then
- counter=$((counter+1))
- DIR1=$DIRJOB
- line=`grep -v '^#' $userhost | grep "^$ibase "`
- workdir=`echo $line | $AWK '{print $3}'`
- if test -n "$workdir"
- then
- DIR1=$workdir
- fi
- # if an incompatible host uses shared directory,
- # then the root machine deletes the executable
- if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
- then
- hname=_$ibase
- /bin/rm ${execname}$hname
- fi
- # if local directory used, the remote machine
- # deletes the executable
- if test ${dirstatus[$counter]} = "local"
- then
- $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
- fi
+ DIR1=$workdir
fi
- done
- fi
+ # if an incompatible host uses shared directory,
+ # then the root machine deletes the executable
+ if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
+ then
+ hname=_$ibase
+ /bin/rm ${execname}$hname
+ fi
+ # if local directory used, the remote machine
+ # deletes the executable
+ if test ${dirstatus[$counter]} = "local"
+ then
+ $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+ fi
+ fi
+ done
fi
fi
fi
+fi
else
#dllrun >0
if test $cpdll = yes; then
- filename=`basename $usersubname .f`
+ filename=$usernoext
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
fi
if test $rmdll = yes;then
@@ -3904,7 +3838,7 @@ then
# first copy over the user sub if local directories
if test ${dirstatus[$counter]} = "local"
then
- $RCP $user.f $i:$DIR1/
+ $RCP $user $i:$DIR1/
fi
# do the compilation on the other machine
if test ${dirstatus[$counter]} = "shared"
@@ -3917,20 +3851,20 @@ then
remoteuser=$DIR1/`$BASENAME $user`
$RSH $i /bin/rm $remoteprog 2> /dev/null
echo
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
+ $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
# check if successful, the new executable should be there
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
if test "$line"
then
echo compilation and linking successful on host $i
else
- echo "$0: compile failed for $user.f on host $i"
+ echo "$0: compile failed for $user on host $i"
exit 1
fi
# remove the user subroutine on remote machine
if test ${dirstatus[$counter]} = "local"
then
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
fi
fi
fi
@@ -3940,37 +3874,25 @@ then
if test "$userhost"
then
echo
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
- fi
- userobj=$DIRJOB/`$BASENAME $user .f`.o
- basefile=`$BASENAME $usersubname`
- if test ${basefile##*.} = f
- then
- usersub=$DIRJOB/`$BASENAME $user .f`.F
- ln -sf "$user.f" "$usersub"
- else
- usersub=$usersubname
+ echo "Compiling and linking user subroutine $user on host `hostname`"
fi
+ userobj=$usernoext.o
if test $MACHINENAME = "CRAY"
then
- $FORTRAN $usersub || \
+ $DFORTHIGHMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
else
- $FORTRAN $usersub -o $userobj || \
+ $DFORTHIGHMP $user -o $userobj || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
fi
- if test ${basefile##*.} = f
- then
- /bin/rm -f "$usersub"
- fi
fi # if test $user
@@ -3990,10 +3912,11 @@ then
$TKLIBS \
$MRCLIBS \
$METISLIBS \
+ $DAMASK \
$SFLIB \
$OPENSSL_LIB \
$SYSLIBS \
- $SECLIBS || \
+ $SECLIBS || \
{
echo "$0: link failed for ${user:+$userobj }$objs"
exit 1
@@ -4030,7 +3953,9 @@ else # if test $link
prgsav=yes
fi # if test $link
/bin/rm $userobj 2>/dev/null
-
+/bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
# done if no job id given
if test -z "$jid"
then
@@ -4070,7 +3995,7 @@ if test $ddm_arc -gt 0; then
RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
fi
-$RUN_JOB
+ $RUN_JOB
if test $nprocd -gt 1
then
@@ -4114,42 +4039,42 @@ then
counter=0
if test -f "$host_filt"
then
- for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
- do
- ibase=${i%%.*}
- if test $ibase != $thishost
+ for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+ do
+ ibase=${i%%.*}
+ if test $ibase != $thishost
+ then
+ counter=$((counter+1))
+ DIR1=$DIRJOB
+ line=`grep -v '^#' $userhost | grep "^$ibase "`
+ workdir=`echo $line | $AWK '{print $3}'`
+ if test -n "$workdir"
then
- counter=$((counter+1))
- DIR1=$DIRJOB
- line=`grep -v '^#' $userhost | grep "^$ibase "`
- workdir=`echo $line | $AWK '{print $3}'`
- if test -n "$workdir"
- then
- DIR1=$workdir
- fi
- # if an incompatible host uses shared directory,
- # then the root machine deletes the executable
- if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
- then
- hname=_$ibase
- /bin/rm ${execname}$hname
- fi
- # if local directory used, the remote machine
- # deletes the executable
- if test ${dirstatus[$counter]} = "local"
- then
- $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
- fi
+ DIR1=$workdir
fi
- done
- fi
+ # if an incompatible host uses shared directory,
+ # then the root machine deletes the executable
+ if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
+ then
+ hname=_$ibase
+ /bin/rm ${execname}$hname
+ fi
+ # if local directory used, the remote machine
+ # deletes the executable
+ if test ${dirstatus[$counter]} = "local"
+ then
+ $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+ fi
+ fi
+ done
fi
fi
fi
+fi
else
#dllrun >0
if test $cpdll = yes; then
- filename=`basename $usersubname .f`
+ filename=$usernoext
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
fi
if test $rmdll = yes;then

710
install/MarcMentat/2022.1/Marc_tools/run_damask_lmp.patch vendored Normal file
View File

@ -0,0 +1,710 @@
---
+++
@@ -302,7 +302,23 @@ fi
. "$DIR/getarch"
+
+# getting user subroutine file name
+found=0
+for i in "$@"; do
+ if test $found = 1; then
+ DAMASK_USER=$i
+ found=0
+ fi
+ case $i in
+ -u* | -U*)
+ found=1
+ ;;
+ esac
+done
+# sourcing include_linux64 (needs DAMASK_USER to be set)
. $MARC_INCLUDE
+
#
#
@@ -405,7 +421,7 @@ sid=
did=
vid=
user=
-usersubname=
+usernoext=
objs=
qid=background
cpu=
@@ -573,7 +589,7 @@ do
justlist=yes
;;
-fe* | -FE*)
- feature=$value
+ feature=$value
;;
-pr* | -PR*)
@@ -676,50 +692,19 @@ do
esac
;;
-u* | -U*)
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user
- basefile=`$BASENAME $value`
- if test ${basefile##*.} = f
- then
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user.f
- elif test ${basefile##*.} = F
- then
- user=`dirname $value`/`$BASENAME $value .F`
- usersubname=$user.F
- elif test ${basefile##*.} = f90
- then
- user=`dirname $value`/`$BASENAME $value .f90`
- usersubname=$user.f90
- elif test ${basefile##*.} = F90
- then
- user=`dirname $value`/`$BASENAME $value .F90`
- usersubname=$user.F90
- fi
+ user=$value
case $user in
\/*)
;;
*)
user=`pwd`/$user
- usersubname=`pwd`/$usersubname
;;
esac
- if test ! -f $usersubname
- then
- if test -f $usersubname.f
- then
- usersubname=$usersubname.f
- elif test -f $usersubname.F
- then
- usersubname=$usersubname.F
- elif test -f $usersubname.f90
- then
- usersubname=$usersubname.f90
- elif test -f $usersubname.F90
- then
- usersubname=$usersubname.F90
- fi
- fi
+ usernoext=$user
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
;;
-obj | -OBJ)
objs="$value"
@@ -739,19 +724,19 @@ do
;;
esac
;;
- -dl | -DL)
- case $value in
- y* | Y*)
- deletelog=yes
- ;;
- n* | N*)
- deletelog=no
- ;;
- *)
- ;;
- esac
+ -dl | -DL)
+ case $value in
+ y* | Y*)
+ deletelog=yes
+ ;;
+ n* | N*)
+ deletelog=no
+ ;;
+ *)
+ ;;
+ esac
- ;;
+ ;;
-at | -AT)
att=$value
;;
@@ -1207,12 +1192,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 or $DIRPID/$pid.h5 not accessible
fi
fi
fi
- if test "$usersubname"
+ if test "$user"
then
- if test ! -f $usersubname
+ if test ! -f $user
then
error="$error
-user subroutine file $usersubname not accessible"
+user subroutine file $user not accessible"
fi
fi
if test "$objs"
@@ -1386,7 +1371,7 @@ else
else
error="$error
job id required"
- fi
+fi
fi
case $qid in
@@ -1531,7 +1516,7 @@ Program name : $prog
Marc shared lib : $progdll
Version type : $mode
Job ID : $DIRJID/$jid$extra_job_info
-User subroutine name : $usersubname
+User subroutine name : $user
User objects/libs : $objs
Restart file job ID : $rid
Substructure file ID : $sid
@@ -1564,7 +1549,7 @@ Program name : $prog
Marc shared lib : $progdll
Version type : $mode
Job ID : $DIRJID/$jid$extra_job_info
-User subroutine name : $usersubname
+User subroutine name : $user
User objects/libs : $objs
Restart file job ID : $rid
Substructure file ID : $sid
@@ -1687,7 +1672,7 @@ Program name ($prog)? $ECHOTXT"
;;
esac
fi
- $ECHO "User subroutine name ($usersubname)? $ECHOTXT"
+ $ECHO "User subroutine name ($user)? $ECHOTXT"
read value
if test "$value"
then
@@ -1696,50 +1681,19 @@ Program name ($prog)? $ECHOTXT"
user=
;;
*)
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user
- basefile=`$BASENAME $value`
- if test ${basefile##*.} = f
- then
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user.f
- elif test ${basefile##*.} = F
- then
- user=`dirname $value`/`$BASENAME $value .F`
- usersubname=$user.F
- elif test ${basefile##*.} = f90
- then
- user=`dirname $value`/`$BASENAME $value .f90`
- usersubname=$user.f90
- elif test ${basefile##*.} = F90
- then
- user=`dirname $value`/`$BASENAME $value .F90`
- usersubname=$user.F90
- fi
+ user=$value
case $user in
- \/*)
- ;;
- *)
+ \/*)
+ ;;
+ *)
user=`pwd`/$user
- usersubname=`pwd`/$usersubname
- ;;
- esac
- if test ! -f $usersubname
- then
- if test -f $usersubname.f
- then
- usersubname=$usersubname.f
- elif test -f $usersubname.F
- then
- usersubname=$usersubname.F
- elif test -f $usersubname.f90
- then
- usersubname=$usersubname.f90
- elif test -f $usersubname.F90
- then
- usersubname=$usersubname.F90
- fi
- fi
+ ;;
+ esac
+ usernoext=$user
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
;;
esac
fi
@@ -2274,11 +2228,12 @@ fi
#
# user subroutine used
#
+# add DAMASK options for linking
+ DAMASK="-lstdc++"
if test "$user"
then
-# program=$user.marc
- program=$DIRJOB/`$BASENAME $user .f`.marc
+ program=$usernoext.marc
case $program in
\/* | \.\/*)
bd=
@@ -2391,7 +2346,7 @@ fi
fi
if test "$user"
then
- execpath=$DIRJOB/`$BASENAME $user .f`.marc
+ execpath=$usernoext.marc
usersub=1
fi
export execpath
@@ -3274,44 +3229,27 @@ then
echo
if test "$user"
then
- userobj=$DIRJOB/`$BASENAME $user .f`.o
- basefile=`$BASENAME $usersubname`
- if test ${basefile##*.} = f
- then
- usersub=$DIRJOB/`$BASENAME $user .f`.F
- ln -sf "$user.f" "$usersub"
- else
- usersub=$usersubname
- fi
-
+ userobj=$usermoext.o
fi
cat > $jid.runmarcscript << END4
if test "$user"
then
- if test ${basefile##*.} = f
- then
- ln -sf "$user.f" "$usersub"
- fi
if test $MACHINENAME = "CRAY"
then
- $FORTRAN $usersub || \
+ $DFORTLOWMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
else
- $FORTRAN $usersub -o $userobj || \
+ $DFORTLOWMP $user -o $userobj || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
fi
- if test ${basefile##*.} = f
- then
- /bin/rm -f "$usersub"
- fi
fi
@@ -3331,10 +3269,11 @@ then
$TKLIBS \
$MRCLIBS \
$METISLIBS \
- $SFLIB \
+ $DAMASK \
+ $SFLIB \
$OPENSSL_LIB \
$SYSLIBS \
- $SECLIBS || \
+ $SECLIBS || \
{
echo "$0: link failed for ${user:+$userobj }$objs"
exit 1
@@ -3344,6 +3283,9 @@ else
prgsav=yes
fi
/bin/rm $userobj 2>/dev/null
+/bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
#
# run marc
@@ -3390,7 +3332,7 @@ if test $dllrun -eq 0; then
fi
else
if test $cpdll = yes; then
- filename=`basename $usersubname .f`
+ filename=$usernoext
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
fi
if test $rmdll = yes
@@ -3556,7 +3498,7 @@ then
# first copy over the user sub if local directories
if test ${dirstatus[$counter]} = "local"
then
- $RCP $user.f $i:$DIR1/
+ $RCP $user $i:$DIR1/
fi
# do the compilation on the other machine
if test ${dirstatus[$counter]} = "shared"
@@ -3569,21 +3511,21 @@ then
remoteuser=$DIR1/`$BASENAME $user`
$RSH $i /bin/rm $remoteprog 2> /dev/null
echo
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
+ $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
# check if successful, the new executable should be there
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
if test "$line"
then
echo compilation and linking successful on host $i
else
- echo "$0: compile failed for $user.f on host $i"
+ echo "$0: compile failed for $user on host $i"
echo " $PRODUCT Exit number 3"
exit 1
fi
# remove the user subroutine on remote machine
if test ${dirstatus[$counter]} = "local"
then
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
fi
fi
fi
@@ -3593,39 +3535,27 @@ then
if test "$userhost"
then
echo
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
- fi
- userobj=$DIRJOB/`$BASENAME $user .f`.o
- basefile=`$BASENAME $usersubname`
- if test ${basefile##*.} = f
- then
- usersub=$DIRJOB/`$BASENAME $user .f`.F
- ln -sf "$user.f" "$usersub"
- else
- usersub=$usersubname
+ echo "Compiling and linking user subroutine $user on host `hostname`"
fi
+ userobj=$usernoext.o
if test $MACHINENAME = "CRAY"
then
- $FORTRAN $usersub || \
+ $DFORTLOWMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
echo " $PRODUCT Exit number 3"
exit 1
}
/bin/rm $program 2>/dev/null
else
- $FORTRAN $usersub -o $userobj || \
+ $DFORTLOWMP $user -o $userobj || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
echo " $PRODUCT Exit number 3"
exit 1
}
/bin/rm $program 2>/dev/null
fi
- if test ${basefile##*.} = f
- then
- /bin/rm -f "$usersub"
- fi
fi # if test $user
@@ -3645,10 +3575,11 @@ then
$TKLIBS \
$MRCLIBS \
$METISLIBS \
- $SFLIB \
+ $DAMASK \
+ $SFLIB \
$OPENSSL_LIB \
$SYSLIBS \
- $SECLIBS || \
+ $SECLIBS || \
{
echo "$0: link failed for ${user:+$userobj }$objs"
echo " $PRODUCT Exit number 3"
@@ -3686,6 +3617,9 @@ else # if test $link
prgsav=yes
fi # if test $link
/bin/rm $userobj 2>/dev/null
+/bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
#
# run marc
@@ -3744,42 +3678,42 @@ then
counter=0
if test -f "$host_filt"
then
- for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
- do
- ibase=${i%%.*}
- if test $ibase != $thishost
+ for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+ do
+ ibase=${i%%.*}
+ if test $ibase != $thishost
+ then
+ counter=$((counter+1))
+ DIR1=$DIRJOB
+ line=`grep -v '^#' $userhost | grep "^$ibase "`
+ workdir=`echo $line | $AWK '{print $3}'`
+ if test -n "$workdir"
then
- counter=$((counter+1))
- DIR1=$DIRJOB
- line=`grep -v '^#' $userhost | grep "^$ibase "`
- workdir=`echo $line | $AWK '{print $3}'`
- if test -n "$workdir"
- then
- DIR1=$workdir
- fi
- # if an incompatible host uses shared directory,
- # then the root machine deletes the executable
- if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
- then
- hname=_$ibase
- /bin/rm ${execname}$hname
- fi
- # if local directory used, the remote machine
- # deletes the executable
- if test ${dirstatus[$counter]} = "local"
- then
- $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
- fi
+ DIR1=$workdir
fi
- done
- fi
+ # if an incompatible host uses shared directory,
+ # then the root machine deletes the executable
+ if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
+ then
+ hname=_$ibase
+ /bin/rm ${execname}$hname
+ fi
+ # if local directory used, the remote machine
+ # deletes the executable
+ if test ${dirstatus[$counter]} = "local"
+ then
+ $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+ fi
+ fi
+ done
fi
fi
fi
+fi
else
#dllrun >0
if test $cpdll = yes; then
- filename=`basename $usersubname .f`
+ filename=$usernoext
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
fi
if test $rmdll = yes;then
@@ -3904,7 +3838,7 @@ then
# first copy over the user sub if local directories
if test ${dirstatus[$counter]} = "local"
then
- $RCP $user.f $i:$DIR1/
+ $RCP $user $i:$DIR1/
fi
# do the compilation on the other machine
if test ${dirstatus[$counter]} = "shared"
@@ -3917,20 +3851,20 @@ then
remoteuser=$DIR1/`$BASENAME $user`
$RSH $i /bin/rm $remoteprog 2> /dev/null
echo
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
+ $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
# check if successful, the new executable should be there
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
if test "$line"
then
echo compilation and linking successful on host $i
else
- echo "$0: compile failed for $user.f on host $i"
+ echo "$0: compile failed for $user on host $i"
exit 1
fi
# remove the user subroutine on remote machine
if test ${dirstatus[$counter]} = "local"
then
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
fi
fi
fi
@@ -3940,37 +3874,25 @@ then
if test "$userhost"
then
echo
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
- fi
- userobj=$DIRJOB/`$BASENAME $user .f`.o
- basefile=`$BASENAME $usersubname`
- if test ${basefile##*.} = f
- then
- usersub=$DIRJOB/`$BASENAME $user .f`.F
- ln -sf "$user.f" "$usersub"
- else
- usersub=$usersubname
+ echo "Compiling and linking user subroutine $user on host `hostname`"
fi
+ userobj=$usernoext.o
if test $MACHINENAME = "CRAY"
then
- $FORTRAN $usersub || \
+ $DFORTLOWMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
else
- $FORTRAN $usersub -o $userobj || \
+ $DFORTLOWMP $user -o $userobj || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
fi
- if test ${basefile##*.} = f
- then
- /bin/rm -f "$usersub"
- fi
fi # if test $user
@@ -3990,10 +3912,11 @@ then
$TKLIBS \
$MRCLIBS \
$METISLIBS \
+ $DAMASK \
$SFLIB \
$OPENSSL_LIB \
$SYSLIBS \
- $SECLIBS || \
+ $SECLIBS || \
{
echo "$0: link failed for ${user:+$userobj }$objs"
exit 1
@@ -4030,7 +3953,9 @@ else # if test $link
prgsav=yes
fi # if test $link
/bin/rm $userobj 2>/dev/null
-
+/bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
# done if no job id given
if test -z "$jid"
then
@@ -4070,7 +3995,7 @@ if test $ddm_arc -gt 0; then
RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
fi
-$RUN_JOB
+ $RUN_JOB
if test $nprocd -gt 1
then
@@ -4114,42 +4039,42 @@ then
counter=0
if test -f "$host_filt"
then
- for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
- do
- ibase=${i%%.*}
- if test $ibase != $thishost
+ for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+ do
+ ibase=${i%%.*}
+ if test $ibase != $thishost
+ then
+ counter=$((counter+1))
+ DIR1=$DIRJOB
+ line=`grep -v '^#' $userhost | grep "^$ibase "`
+ workdir=`echo $line | $AWK '{print $3}'`
+ if test -n "$workdir"
then
- counter=$((counter+1))
- DIR1=$DIRJOB
- line=`grep -v '^#' $userhost | grep "^$ibase "`
- workdir=`echo $line | $AWK '{print $3}'`
- if test -n "$workdir"
- then
- DIR1=$workdir
- fi
- # if an incompatible host uses shared directory,
- # then the root machine deletes the executable
- if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
- then
- hname=_$ibase
- /bin/rm ${execname}$hname
- fi
- # if local directory used, the remote machine
- # deletes the executable
- if test ${dirstatus[$counter]} = "local"
- then
- $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
- fi
+ DIR1=$workdir
fi
- done
- fi
+ # if an incompatible host uses shared directory,
+ # then the root machine deletes the executable
+ if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
+ then
+ hname=_$ibase
+ /bin/rm ${execname}$hname
+ fi
+ # if local directory used, the remote machine
+ # deletes the executable
+ if test ${dirstatus[$counter]} = "local"
+ then
+ $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+ fi
+ fi
+ done
fi
fi
fi
+fi
else
#dllrun >0
if test $cpdll = yes; then
- filename=`basename $usersubname .f`
+ filename=$usernoext
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
fi
if test $rmdll = yes;then

730
install/MarcMentat/2022.1/Marc_tools/run_damask_mp.patch vendored Normal file
View File

@ -0,0 +1,730 @@
diff --git "a/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_marc.original" "b/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_damask_mp"
index 88a3027..85beabe 100644
--- "a/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_marc.original"
+++ "b/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_damask_mp"
@@ -302,7 +302,23 @@ fi
. "$DIR/getarch"
+
+# getting user subroutine file name
+found=0
+for i in "$@"; do
+ if test $found = 1; then
+ DAMASK_USER=$i
+ found=0
+ fi
+ case $i in
+ -u* | -U*)
+ found=1
+ ;;
+ esac
+done
+# sourcing include_linux64 (needs DAMASK_USER to be set)
. $MARC_INCLUDE
+
#
#
@@ -405,7 +421,7 @@ sid=
did=
vid=
user=
-usersubname=
+usernoext=
objs=
qid=background
cpu=
@@ -573,7 +589,7 @@ do
justlist=yes
;;
-fe* | -FE*)
- feature=$value
+ feature=$value
;;
-pr* | -PR*)
@@ -676,50 +692,19 @@ do
esac
;;
-u* | -U*)
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user
- basefile=`$BASENAME $value`
- if test ${basefile##*.} = f
- then
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user.f
- elif test ${basefile##*.} = F
- then
- user=`dirname $value`/`$BASENAME $value .F`
- usersubname=$user.F
- elif test ${basefile##*.} = f90
- then
- user=`dirname $value`/`$BASENAME $value .f90`
- usersubname=$user.f90
- elif test ${basefile##*.} = F90
- then
- user=`dirname $value`/`$BASENAME $value .F90`
- usersubname=$user.F90
- fi
+ user=$value
case $user in
\/*)
;;
*)
user=`pwd`/$user
- usersubname=`pwd`/$usersubname
;;
esac
- if test ! -f $usersubname
- then
- if test -f $usersubname.f
- then
- usersubname=$usersubname.f
- elif test -f $usersubname.F
- then
- usersubname=$usersubname.F
- elif test -f $usersubname.f90
- then
- usersubname=$usersubname.f90
- elif test -f $usersubname.F90
- then
- usersubname=$usersubname.F90
- fi
- fi
+ usernoext=$user
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
;;
-obj | -OBJ)
objs="$value"
@@ -739,19 +724,19 @@ do
;;
esac
;;
- -dl | -DL)
- case $value in
- y* | Y*)
- deletelog=yes
- ;;
- n* | N*)
- deletelog=no
- ;;
- *)
- ;;
- esac
+ -dl | -DL)
+ case $value in
+ y* | Y*)
+ deletelog=yes
+ ;;
+ n* | N*)
+ deletelog=no
+ ;;
+ *)
+ ;;
+ esac
- ;;
+ ;;
-at | -AT)
att=$value
;;
@@ -1207,12 +1192,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 or $DIRPID/$pid.h5 not accessible
fi
fi
fi
- if test "$usersubname"
+ if test "$user"
then
- if test ! -f $usersubname
+ if test ! -f $user
then
error="$error
-user subroutine file $usersubname not accessible"
+user subroutine file $user not accessible"
fi
fi
if test "$objs"
@@ -1386,7 +1371,7 @@ else
else
error="$error
job id required"
- fi
+fi
fi
case $qid in
@@ -1531,7 +1516,7 @@ Program name : $prog
Marc shared lib : $progdll
Version type : $mode
Job ID : $DIRJID/$jid$extra_job_info
-User subroutine name : $usersubname
+User subroutine name : $user
User objects/libs : $objs
Restart file job ID : $rid
Substructure file ID : $sid
@@ -1548,8 +1533,6 @@ GPGPU option : $gpuids
Host file name : $host" > $jid.log
if test "$iprintsimufact" = true ; then
echo "DDM with ARC Mapper : $ddm_arc" >> $jid.log
- echo "Mapper directory : $MESHERDIR" >> $jid.log
- echo "Meshing directory : $MESHERDIR" >> $jid.log
fi
echo \
"Message passing type : $itree
@@ -1564,7 +1547,7 @@ Program name : $prog
Marc shared lib : $progdll
Version type : $mode
Job ID : $DIRJID/$jid$extra_job_info
-User subroutine name : $usersubname
+User subroutine name : $user
User objects/libs : $objs
Restart file job ID : $rid
Substructure file ID : $sid
@@ -1579,6 +1562,8 @@ Solver processes : $nsolverprint
Solver threads : $ntsprint"
if test "$iprintsimufact" = true ; then
echo "DDM with ARC Mapper : $ddm_arc"
+ echo "Mapper directory : $MESHERDIR" >> $jid.log
+ echo "Meshing directory : $MESHERDIR" >> $jid.log
fi
echo \
"GPGPU option : $gpuids
@@ -1687,7 +1672,7 @@ Program name ($prog)? $ECHOTXT"
;;
esac
fi
- $ECHO "User subroutine name ($usersubname)? $ECHOTXT"
+ $ECHO "User subroutine name ($user)? $ECHOTXT"
read value
if test "$value"
then
@@ -1696,50 +1681,19 @@ Program name ($prog)? $ECHOTXT"
user=
;;
*)
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user
- basefile=`$BASENAME $value`
- if test ${basefile##*.} = f
- then
- user=`dirname $value`/`$BASENAME $value .f`
- usersubname=$user.f
- elif test ${basefile##*.} = F
- then
- user=`dirname $value`/`$BASENAME $value .F`
- usersubname=$user.F
- elif test ${basefile##*.} = f90
- then
- user=`dirname $value`/`$BASENAME $value .f90`
- usersubname=$user.f90
- elif test ${basefile##*.} = F90
- then
- user=`dirname $value`/`$BASENAME $value .F90`
- usersubname=$user.F90
- fi
+ user=$value
case $user in
- \/*)
- ;;
- *)
+ \/*)
+ ;;
+ *)
user=`pwd`/$user
- usersubname=`pwd`/$usersubname
- ;;
- esac
- if test ! -f $usersubname
- then
- if test -f $usersubname.f
- then
- usersubname=$usersubname.f
- elif test -f $usersubname.F
- then
- usersubname=$usersubname.F
- elif test -f $usersubname.f90
- then
- usersubname=$usersubname.f90
- elif test -f $usersubname.F90
- then
- usersubname=$usersubname.F90
- fi
- fi
+ ;;
+ esac
+ usernoext=$user
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
;;
esac
fi
@@ -2274,11 +2228,12 @@ fi
#
# user subroutine used
#
+# add DAMASK options for linking
+ DAMASK="-lstdc++"
if test "$user"
then
-# program=$user.marc
- program=$DIRJOB/`$BASENAME $user .f`.marc
+ program=$usernoext.marc
case $program in
\/* | \.\/*)
bd=
@@ -2391,7 +2346,7 @@ fi
fi
if test "$user"
then
- execpath=$DIRJOB/`$BASENAME $user .f`.marc
+ execpath=$usernoext.marc
usersub=1
fi
export execpath
@@ -3274,44 +3229,27 @@ then
echo
if test "$user"
then
- userobj=$DIRJOB/`$BASENAME $user .f`.o
- basefile=`$BASENAME $usersubname`
- if test ${basefile##*.} = f
- then
- usersub=$DIRJOB/`$BASENAME $user .f`.F
- ln -sf "$user.f" "$usersub"
- else
- usersub=$usersubname
- fi
-
+ userobj=$usermoext.o
fi
cat > $jid.runmarcscript << END4
if test "$user"
then
- if test ${basefile##*.} = f
- then
- ln -sf "$user.f" "$usersub"
- fi
if test $MACHINENAME = "CRAY"
then
- $FORTRAN $usersub || \
+ $DFORTRANMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
else
- $FORTRAN $usersub -o $userobj || \
+ $DFORTRANMP $user -o $userobj || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
fi
- if test ${basefile##*.} = f
- then
- /bin/rm -f "$usersub"
- fi
fi
@@ -3331,10 +3269,11 @@ then
$TKLIBS \
$MRCLIBS \
$METISLIBS \
- $SFLIB \
+ $DAMASK \
+ $SFLIB \
$OPENSSL_LIB \
$SYSLIBS \
- $SECLIBS || \
+ $SECLIBS || \
{
echo "$0: link failed for ${user:+$userobj }$objs"
exit 1
@@ -3344,6 +3283,9 @@ else
prgsav=yes
fi
/bin/rm $userobj 2>/dev/null
+/bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
#
# run marc
@@ -3390,7 +3332,7 @@ if test $dllrun -eq 0; then
fi
else
if test $cpdll = yes; then
- filename=`basename $usersubname .f`
+ filename=$usernoext
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
fi
if test $rmdll = yes
@@ -3556,7 +3498,7 @@ then
# first copy over the user sub if local directories
if test ${dirstatus[$counter]} = "local"
then
- $RCP $user.f $i:$DIR1/
+ $RCP $user $i:$DIR1/
fi
# do the compilation on the other machine
if test ${dirstatus[$counter]} = "shared"
@@ -3569,21 +3511,21 @@ then
remoteuser=$DIR1/`$BASENAME $user`
$RSH $i /bin/rm $remoteprog 2> /dev/null
echo
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
+ $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
# check if successful, the new executable should be there
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
if test "$line"
then
echo compilation and linking successful on host $i
else
- echo "$0: compile failed for $user.f on host $i"
+ echo "$0: compile failed for $user on host $i"
echo " $PRODUCT Exit number 3"
exit 1
fi
# remove the user subroutine on remote machine
if test ${dirstatus[$counter]} = "local"
then
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
fi
fi
fi
@@ -3593,39 +3535,27 @@ then
if test "$userhost"
then
echo
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
- fi
- userobj=$DIRJOB/`$BASENAME $user .f`.o
- basefile=`$BASENAME $usersubname`
- if test ${basefile##*.} = f
- then
- usersub=$DIRJOB/`$BASENAME $user .f`.F
- ln -sf "$user.f" "$usersub"
- else
- usersub=$usersubname
+ echo "Compiling and linking user subroutine $user on host `hostname`"
fi
+ userobj=$usernoext.o
if test $MACHINENAME = "CRAY"
then
- $FORTRAN $usersub || \
+ $DFORTRANMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
echo " $PRODUCT Exit number 3"
exit 1
}
/bin/rm $program 2>/dev/null
else
- $FORTRAN $usersub -o $userobj || \
+ $DFORTRANMP $user -o $userobj || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
echo " $PRODUCT Exit number 3"
exit 1
}
/bin/rm $program 2>/dev/null
fi
- if test ${basefile##*.} = f
- then
- /bin/rm -f "$usersub"
- fi
fi # if test $user
@@ -3645,10 +3575,11 @@ then
$TKLIBS \
$MRCLIBS \
$METISLIBS \
- $SFLIB \
+ $DAMASK \
+ $SFLIB \
$OPENSSL_LIB \
$SYSLIBS \
- $SECLIBS || \
+ $SECLIBS || \
{
echo "$0: link failed for ${user:+$userobj }$objs"
echo " $PRODUCT Exit number 3"
@@ -3686,6 +3617,9 @@ else # if test $link
prgsav=yes
fi # if test $link
/bin/rm $userobj 2>/dev/null
+/bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
#
# run marc
@@ -3744,42 +3678,42 @@ then
counter=0
if test -f "$host_filt"
then
- for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
- do
- ibase=${i%%.*}
- if test $ibase != $thishost
+ for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+ do
+ ibase=${i%%.*}
+ if test $ibase != $thishost
+ then
+ counter=$((counter+1))
+ DIR1=$DIRJOB
+ line=`grep -v '^#' $userhost | grep "^$ibase "`
+ workdir=`echo $line | $AWK '{print $3}'`
+ if test -n "$workdir"
then
- counter=$((counter+1))
- DIR1=$DIRJOB
- line=`grep -v '^#' $userhost | grep "^$ibase "`
- workdir=`echo $line | $AWK '{print $3}'`
- if test -n "$workdir"
- then
- DIR1=$workdir
- fi
- # if an incompatible host uses shared directory,
- # then the root machine deletes the executable
- if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
- then
- hname=_$ibase
- /bin/rm ${execname}$hname
- fi
- # if local directory used, the remote machine
- # deletes the executable
- if test ${dirstatus[$counter]} = "local"
- then
- $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
- fi
+ DIR1=$workdir
fi
- done
- fi
+ # if an incompatible host uses shared directory,
+ # then the root machine deletes the executable
+ if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
+ then
+ hname=_$ibase
+ /bin/rm ${execname}$hname
+ fi
+ # if local directory used, the remote machine
+ # deletes the executable
+ if test ${dirstatus[$counter]} = "local"
+ then
+ $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+ fi
+ fi
+ done
fi
fi
fi
+fi
else
#dllrun >0
if test $cpdll = yes; then
- filename=`basename $usersubname .f`
+ filename=$usernoext
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
fi
if test $rmdll = yes;then
@@ -3904,7 +3838,7 @@ then
# first copy over the user sub if local directories
if test ${dirstatus[$counter]} = "local"
then
- $RCP $user.f $i:$DIR1/
+ $RCP $user $i:$DIR1/
fi
# do the compilation on the other machine
if test ${dirstatus[$counter]} = "shared"
@@ -3917,20 +3851,20 @@ then
remoteuser=$DIR1/`$BASENAME $user`
$RSH $i /bin/rm $remoteprog 2> /dev/null
echo
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
+ $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
# check if successful, the new executable should be there
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
if test "$line"
then
echo compilation and linking successful on host $i
else
- echo "$0: compile failed for $user.f on host $i"
+ echo "$0: compile failed for $user on host $i"
exit 1
fi
# remove the user subroutine on remote machine
if test ${dirstatus[$counter]} = "local"
then
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
fi
fi
fi
@@ -3940,37 +3874,25 @@ then
if test "$userhost"
then
echo
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
- fi
- userobj=$DIRJOB/`$BASENAME $user .f`.o
- basefile=`$BASENAME $usersubname`
- if test ${basefile##*.} = f
- then
- usersub=$DIRJOB/`$BASENAME $user .f`.F
- ln -sf "$user.f" "$usersub"
- else
- usersub=$usersubname
+ echo "Compiling and linking user subroutine $user on host `hostname`"
fi
+ userobj=$usernoext.o
if test $MACHINENAME = "CRAY"
then
- $FORTRAN $usersub || \
+ $DFORTRANMP $user || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
else
- $FORTRAN $usersub -o $userobj || \
+ $DFORTRANMP $user -o $userobj || \
{
- echo "$0: compile failed for $user.f"
+ echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
fi
- if test ${basefile##*.} = f
- then
- /bin/rm -f "$usersub"
- fi
fi # if test $user
@@ -3990,10 +3912,11 @@ then
$TKLIBS \
$MRCLIBS \
$METISLIBS \
+ $DAMASK \
$SFLIB \
$OPENSSL_LIB \
$SYSLIBS \
- $SECLIBS || \
+ $SECLIBS || \
{
echo "$0: link failed for ${user:+$userobj }$objs"
exit 1
@@ -4030,7 +3953,9 @@ else # if test $link
prgsav=yes
fi # if test $link
/bin/rm $userobj 2>/dev/null
-
+/bin/rm $DIRJOB/*.mod 2>/dev/null
+/bin/rm $DIRJOB/*.smod 2>/dev/null
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
# done if no job id given
if test -z "$jid"
then
@@ -4070,7 +3995,7 @@ if test $ddm_arc -gt 0; then
RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
fi
-$RUN_JOB
+ $RUN_JOB
if test $nprocd -gt 1
then
@@ -4114,42 +4039,42 @@ then
counter=0
if test -f "$host_filt"
then
- for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
- do
- ibase=${i%%.*}
- if test $ibase != $thishost
+ for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+ do
+ ibase=${i%%.*}
+ if test $ibase != $thishost
+ then
+ counter=$((counter+1))
+ DIR1=$DIRJOB
+ line=`grep -v '^#' $userhost | grep "^$ibase "`
+ workdir=`echo $line | $AWK '{print $3}'`
+ if test -n "$workdir"
then
- counter=$((counter+1))
- DIR1=$DIRJOB
- line=`grep -v '^#' $userhost | grep "^$ibase "`
- workdir=`echo $line | $AWK '{print $3}'`
- if test -n "$workdir"
- then
- DIR1=$workdir
- fi
- # if an incompatible host uses shared directory,
- # then the root machine deletes the executable
- if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
- then
- hname=_$ibase
- /bin/rm ${execname}$hname
- fi
- # if local directory used, the remote machine
- # deletes the executable
- if test ${dirstatus[$counter]} = "local"
- then
- $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
- fi
+ DIR1=$workdir
fi
- done
- fi
+ # if an incompatible host uses shared directory,
+ # then the root machine deletes the executable
+ if test ${dirstatus[$counter]} = "shared" -a ${compstatus[$counter]} = "no"
+ then
+ hname=_$ibase
+ /bin/rm ${execname}$hname
+ fi
+ # if local directory used, the remote machine
+ # deletes the executable
+ if test ${dirstatus[$counter]} = "local"
+ then
+ $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+ fi
+ fi
+ done
fi
fi
fi
+fi
else
#dllrun >0
if test $cpdll = yes; then
- filename=`basename $usersubname .f`
+ filename=$usernoext
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
fi
if test $rmdll = yes;then

24
install/MarcMentat/2022.1/Mentat_bin/edit_window.patch vendored Normal file
View File

@ -0,0 +1,24 @@
---
+++
@@ -1,18 +1,5 @@
#!/bin/sh
-# This script opens a window running an editor. The default window is an
-# xterm, and the default editor is vi. These may be customized.
+# This script opens a window running an editor.
+# The command to invoke the editor is specified during DAMASK installation
-dir=
-for d in /usr/bin /usr/bin/X11; do
- if test -x "$d/xterm"; then
- dir="$d"
- break
- fi
-done
-
-if test -z "$dir"; then
- echo "$0: Could not find xterm"
- exit 1
-fi
-
-"$dir/xterm" -T "vi $*" -n "vi $*" -e vi $*
+%EDITOR% $*

0
install/MarcMentat/2022.1/Mentat_bin/kill4.patch vendored Normal file
View File

0
install/MarcMentat/2022.1/Mentat_bin/kill5.patch vendored Normal file
View File

0
install/MarcMentat/2022.1/Mentat_bin/kill6.patch vendored Normal file
View File

38
install/MarcMentat/2022.1/Mentat_bin/submit4.patch vendored Normal file
View File

@ -0,0 +1,38 @@
---
+++
@@ -63,10 +64,10 @@ doe_nparallel=$6
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
slv="-iam sfm"
fi
-if [ "$slv" == "marc" ]; then
+if [ "$slv" = "marc" ]; then
slv=""
fi
-if [ "$slv" == "datfit" ]; then
+if [ "$slv" = "datfit" ]; then
slv="-iam datfit"
fi
@@ -91,6 +92,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile="-u $srcfile -save y"
;;
runsaved)
+ srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
@@ -189,12 +191,12 @@ unset PYTHONHOME
unset PYTHONPATH
if [ "$doe_first" = "-" ]; then # submit of regular Marc job
- "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
+ "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
else # submit of a DoE Marc job
- "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
+ "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b n $nprocds $nprocd \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu

38
install/MarcMentat/2022.1/Mentat_bin/submit5.patch vendored Normal file
View File

@ -0,0 +1,38 @@
---
+++
@@ -63,10 +64,10 @@ doe_nparallel=$6
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
slv="-iam sfm"
fi
-if [ "$slv" == "marc" ]; then
+if [ "$slv" = "marc" ]; then
slv=""
fi
-if [ "$slv" == "datfit" ]; then
+if [ "$slv" = "datfit" ]; then
slv="-iam datfit"
fi
@@ -91,6 +92,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile="-u $srcfile -save y"
;;
runsaved)
+ srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
@@ -189,12 +191,12 @@ unset PYTHONHOME
unset PYTHONPATH
if [ "$doe_first" = "-" ]; then # submit of regular Marc job
- "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
+ "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b y $nprocds $nprocd \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
else # submit of a DoE Marc job
- "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
+ "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b n $nprocds $nprocd \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu

38
install/MarcMentat/2022.1/Mentat_bin/submit6.patch vendored Normal file
View File

@ -0,0 +1,38 @@
---
+++
@@ -63,10 +64,10 @@ doe_nparallel=$6
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
slv="-iam sfm"
fi
-if [ "$slv" == "marc" ]; then
+if [ "$slv" = "marc" ]; then
slv=""
fi
-if [ "$slv" == "datfit" ]; then
+if [ "$slv" = "datfit" ]; then
slv="-iam datfit"
fi
@@ -91,6 +92,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile="-u $srcfile -save y"
;;
runsaved)
+ srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
@@ -189,12 +191,12 @@ unset PYTHONHOME
unset PYTHONPATH
if [ "$doe_first" = "-" ]; then # submit of regular Marc job
- "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
+ "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b y $nprocds $nprocd \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
else # submit of a DoE Marc job
- "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
+ "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b n $nprocds $nprocd \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu

158
install/MarcMentat/2022.1/Mentat_menus/job_run.ms.patch vendored Normal file
View File

@ -0,0 +1,158 @@
---
+++
@@ -261,11 +261,18 @@ popmenu job_run_popmenu {
}
button {
position +25 =
- size 25 4
+ size 18 4
text "ADVANCED JOB SUBMISSION"
help "job_run#Job Submission And Control"
popmenu job_submit_adv_pm
}
+ button {
+ position +18 =
+ size 7 4
+ text "DAMASK"
+ help "damask_run#Job Submission And Control"
+ popmenu damask
+ }
button {
position 0 +4
size 12 4
@@ -1189,6 +1196,135 @@ popmenu job_submit_adv_pm {
}
+#--------------------------------------------------------------------------------------------------
+popmenu damask {
+
+#ifdef QT_MENTAT
+ text "DAMASK.MPIE.DE"
+#endif
+
+ group {
+#ifndef QT_MENTAT
+ label {
+ position 0 0
+ size 50 4
+ text "DAMASK.MPIE.DE"
+ }
+#endif
+
+ label {
+ position 1 6
+ size 13 6
+ text "Optimzation"
+ border_width 1
+ border_color black
+ }
+
+ label {
+ position +13 =
+ size 20 6
+ text "write Input"
+ border_width 1
+ border_color black
+ }
+
+ label {
+ position +18 =
+ size 30 6
+ text "do not write Inp."
+ border_width 1
+ border_color black
+ }
+
+ label {
+ position -32 +6
+ size 12 6
+ text "O2 / OpenMP"
+ border_width 1
+ border_color black
+ }
+
+ popdown {
+ position +12 =
+ size 20 6
+ text "Submit"
+ command "*submit_job 4 *monitor_job"
+ }
+
+ popdown {
+ position +20 =
+ size 20 6
+ text "Execute"
+ command "*execute_job 4 *monitor_job"
+ }
+
+ label {
+ position -32 +6
+ size 12 6
+ text "O1 / OpenMP"
+ border_width 1
+ border_color black
+ }
+
+ popdown {
+ position +12 =
+ size 20 6
+ text "Submit"
+ command "*submit_job 5 *monitor_job"
+ }
+
+ popdown {
+ position +20 =
+ size 20 6
+ text "Execute"
+ command "*execute_job 5 *monitor_job"
+ }
+
+ label {
+ position -32 +6
+ size 12 6
+ text "O0 / OpenMP"
+ border_width 1
+ border_color black
+ }
+
+ popdown {
+ position +12 =
+ size 20 6
+ text "Submit"
+ command "*submit_job 6 *monitor_job"
+ }
+
+ popdown {
+ position +20 =
+ size 20 6
+ text "Execute"
+ command "*execute_job 6 *monitor_job"
+ }
+
+ popdown {
+ position 19 +8
+ size 12 8
+ text "CANCEL"
+ }
+}
+
+ window {
+ parent mentat
+ origin 38 8
+#ifdef DCOM
+ size 50 100
+#else
+ size 50 94
+#endif
+ background_color body
+ border_width 1
+ border_color border
+ buffering single
+ }
+ mode permanent
+}
+
#--------------------------------------------------------------------------------------------------
popmenu job_exit_msg_pm {

1
install/MarcMentat/apply_DAMASK_modifications.py
View File

@ -76,6 +76,7 @@ damask.util.run(f'xvfb-run -a {executable} -compile {menu_file}')
print('setting file access rights...')
for file in (glob.glob(str(marc_root/f'marc{marc_version}/tools/*_damask*')) +
glob.glob(str(marc_root/f'mentat{marc_version}/bin/edit_window')) +
glob.glob(str(marc_root/f'mentat{marc_version}/bin/kill[4-6]')) +
glob.glob(str(marc_root/f'mentat{marc_version}/bin/submit[4-6]'))):
os.chmod(file , 0o755)

1
python/README
View File

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

1
python/README.md Symbolic link
View File

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

1
python/damask/VERSION
View File

@ -1 +0,0 @@
v3.0.0-alpha6-202-g87b5097ff

1
python/damask/VERSION Symbolic link
View File

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

8
python/damask/_config.py
View File

@ -6,6 +6,10 @@ from typing import Union, Dict, Any, Type, TypeVar
import numpy as np
import yaml
try:
from yaml import CSafeLoader as SafeLoader
except ImportError:
from yaml import SafeLoader # type: ignore
from ._typehints import FileHandle
from . import Rotation
@ -53,7 +57,7 @@ class Config(dict):
**kwargs):
"""Initialize from YAML, dict, or key=value pairs."""
if isinstance(yml,str):
kwargs.update(yaml.safe_load(yml))
kwargs.update(yaml.load(yml, Loader=SafeLoader))
elif isinstance(yml,dict):
kwargs.update(yml)
@ -144,7 +148,7 @@ class Config(dict):
Configuration from file.
"""
return cls(yaml.safe_load(util.open_text(fname)))
return cls(yaml.load(util.open_text(fname), Loader=SafeLoader))
def save(self,
fname: FileHandle,

6
python/damask/_configmaterial.py
View File

@ -482,7 +482,7 @@ class ConfigMaterial(Config):
"""
N,n,shaped = 1,1,{}
map_dim = {'O':-1,'F_i':-2}
map_dim = {'O':-1,'V_e':-2}
for k,v in kwargs.items():
shaped[k] = np.array(v)
s = shaped[k].shape[:map_dim.get(k,None)]
@ -494,12 +494,12 @@ class ConfigMaterial(Config):
if 'v' not in kwargs:
shaped['v'] = np.broadcast_to(1/n,(N,n))
map_shape = {'O':(N,n,4),'F_i':(N,n,3,3)}
map_shape = {'O':(N,n,4),'V_e':(N,n,3,3)}
for k,v in shaped.items():
target = map_shape.get(k,(N,n))
obj = np.broadcast_to(v.reshape(util.shapeshifter(v.shape, target, mode = 'right')), target)
for i in range(N):
if k in ['phase','O','v','F_i']:
if k in ['phase','O','v','V_e']:
for j in range(n):
mat[i]['constituents'][j][k] = obj[i,j].item() if isinstance(obj[i,j],np.generic) else obj[i,j]
else:

96
python/damask/_grid.py
View File

@ -4,7 +4,7 @@ import warnings
import multiprocessing as mp
from functools import partial
import typing
from typing import Union, Optional, TextIO, List, Sequence
from typing import Union, Optional, TextIO, List, Sequence, Dict
from pathlib import Path
import numpy as np
@ -34,8 +34,8 @@ class Grid:
material: np.ndarray,
size: FloatSequence,
origin: FloatSequence = np.zeros(3),
comments: Union[str, Sequence[str]] = None,
initial_conditions = None):
initial_conditions: Dict[str,np.ndarray] = None,
comments: Union[str, Sequence[str]] = None):
"""
New geometry definition for grid solvers.
@ -48,15 +48,17 @@ class Grid:
Physical size of grid in meter.
origin : sequence of float, len (3), optional
Coordinates of grid origin in meter. Defaults to [0.0,0.0,0.0].
initial_conditions : dictionary, optional
Labels and values of the inital conditions at each material point.
comments : (list of) str, optional
Comments, e.g. history of operations.
"""
self.material = material
self.size = size # type: ignore
self.origin = origin # type: ignore
self.comments = [] if comments is None else comments # type: ignore
self.ic = initial_conditions if initial_conditions is not None else {}
self.size = size # type: ignore
self.origin = origin # type: ignore
self.initial_conditions = {} if initial_conditions is None else initial_conditions
self.comments = [] if comments is None else comments # type: ignore
def __repr__(self) -> str:
"""Give short human-readable summary."""
@ -69,7 +71,7 @@ class Grid:
f'origin: {util.srepr(self.origin," ")} m',
f'# materials: {mat_N}' + ('' if mat_min == 0 and mat_max+1 == mat_N else
f' (min: {mat_min}, max: {mat_max})')
]+(['initial_conditions:']+[f' - {f}' for f in self.ic.keys()] if self.ic else []))
]+(['initial_conditions:']+[f' - {f}' for f in self.initial_conditions] if self.initial_conditions else []))
def __copy__(self) -> 'Grid':
@ -144,6 +146,22 @@ class Grid:
self._origin = np.array(origin)
@property
def initial_conditions(self) -> Dict[str,np.ndarray]:
"""Fields of initial conditions."""
self._ic = dict(zip(self._ic.keys(), # type: ignore
[v if isinstance(v,np.ndarray) else
np.broadcast_to(v,self.cells) for v in self._ic.values()])) # type: ignore
return self._ic
@initial_conditions.setter
def initial_conditions(self,
ic: Dict[str,np.ndarray]):
if not isinstance(ic,dict):
raise TypeError('initial conditions is not a dictionary')
self._ic = ic
@property
def comments(self) -> List[str]:
"""Comments, e.g. history of operations."""
@ -193,11 +211,12 @@ class Grid:
return Grid(material = v.get('material').reshape(cells,order='F'),
size = bbox[1] - bbox[0],
origin = bbox[0],
initial_conditions = ic,
comments = comments,
initial_conditions = ic)
)
@typing. no_type_check
@typing.no_type_check
@staticmethod
def load_ASCII(fname)-> 'Grid':
"""
@ -267,7 +286,10 @@ class Grid:
if not np.any(np.mod(material,1) != 0.0): # no float present
material = material.astype(int) - (1 if material.min() > 0 else 0)
return Grid(material.reshape(cells,order='F'),size,origin,comments)
return Grid(material = material.reshape(cells,order='F'),
size = size,
origin = origin,
comments = comments)
@staticmethod
@ -292,7 +314,7 @@ class Grid:
>>> import damask
>>> N_grains = 20
>>> cells = (32,32,32)
>>> damask.util.run(f'neper -T -n {N_grains} -tesrsize {cells[0]}:{cells[1]}:{cells[2]} -periodicity "all" -format "vtk"')
>>> damask.util.run(f'neper -T -n {N_grains} -tesrsize {cells[0]}:{cells[1]}:{cells[2]} -periodicity all -format vtk')
>>> damask.Grid.load_Neper(f'n{N_grains}-id1.vtk')
cells: 32 × 32 × 32
size: 1.0 × 1.0 × 1.0 m³
@ -304,9 +326,11 @@ class Grid:
cells = np.array(v.vtk_data.GetDimensions())-1
bbox = np.array(v.vtk_data.GetBounds()).reshape(3,2).T
return Grid(v.get('MaterialId').reshape(cells,order='F').astype('int32',casting='unsafe') - 1,
bbox[1] - bbox[0], bbox[0],
util.execution_stamp('Grid','load_Neper'))
return Grid(material = v.get('MaterialId').reshape(cells,order='F').astype('int32',casting='unsafe') - 1,
size = bbox[1] - bbox[0],
origin = bbox[0],
comments = util.execution_stamp('Grid','load_Neper'),
)
@staticmethod
@ -369,7 +393,11 @@ class Grid:
else:
ma = f['/'.join([b,c,feature_IDs])][()].flatten()
return Grid(ma.reshape(cells,order='F'),size,origin,util.execution_stamp('Grid','load_DREAM3D'))
return Grid(material = ma.reshape(cells,order='F'),
size = size,
origin = origin,
comments = util.execution_stamp('Grid','load_DREAM3D'),
)
@staticmethod
@ -404,7 +432,11 @@ class Grid:
ma = np.arange(cells.prod()) if len(unique) == cells.prod() else \
np.arange(unique.size)[np.argsort(pd.unique(unique_inverse))][unique_inverse]
return Grid(ma.reshape(cells,order='F'),size,origin,util.execution_stamp('Grid','from_table'))
return Grid(material = ma.reshape(cells,order='F'),
size = size,
origin = origin,
comments = util.execution_stamp('Grid','from_table'),
)
@staticmethod
@ -625,7 +657,7 @@ class Grid:
origin: 0.0 0.0 0.0 m
# materials: 2
Minimal surface of 'Neovius' type. non-default material IDs.
Minimal surface of 'Neovius' type with non-default material IDs.
>>> import numpy as np
>>> import damask
@ -662,9 +694,9 @@ class Grid:
"""
v = VTK.from_image_data(self.cells,self.size,self.origin)\
.add('material',self.material.flatten(order='F'))
for label,data in self.ic.items():
v = v.add(label,data.flatten(order='F'))
.set('material',self.material.flatten(order='F'))
for label,data in self.initial_conditions.items():
v = v.set(label,data.flatten(order='F'))
v.comments = self.comments
v.save(fname,parallel=False,compress=compress)
@ -713,7 +745,7 @@ class Grid:
"""
VTK.from_image_data(self.cells,self.size,self.origin) \
.add('material',self.material.flatten('F'),) \
.set('material',self.material.flatten('F'),) \
.show('material',colormap)
@ -927,13 +959,13 @@ class Grid:
"""
return Grid(material = ndimage.interpolation.zoom(
self.material,
cells/self.cells,
output=self.material.dtype,
order=0,
mode='wrap' if periodic else 'nearest',
prefilter=False
),
self.material,
cells/self.cells,
output=self.material.dtype,
order=0,
mode='wrap' if periodic else 'nearest',
prefilter=False
),
size = self.size,
origin = self.origin,
comments = self.comments+[util.execution_stamp('Grid','scale')],
@ -955,6 +987,7 @@ class Grid:
return Grid(material = renumbered.reshape(self.cells),
size = self.size,
origin = self.origin,
initial_conditions = self.initial_conditions,
comments = self.comments+[util.execution_stamp('Grid','renumber')],
)
@ -986,6 +1019,7 @@ class Grid:
return Grid(material = material,
size = self.size,
origin = self.origin,
initial_conditions = self.initial_conditions,
comments = self.comments+[util.execution_stamp('Grid','substitute')],
)
@ -1008,6 +1042,7 @@ class Grid:
return Grid(material = ma.reshape(self.cells,order='F'),
size = self.size,
origin = self.origin,
initial_conditions = self.initial_conditions,
comments = self.comments+[util.execution_stamp('Grid','sort')],
)
@ -1075,6 +1110,7 @@ class Grid:
return Grid(material = material,
size = self.size,
origin = self.origin,
initial_conditions = self.initial_conditions,
comments = self.comments+[util.execution_stamp('Grid','clean')],
)
@ -1167,6 +1203,7 @@ class Grid:
np.nanmax(self.material)+1 if fill is None else fill),
size = self.size,
origin = self.origin,
initial_conditions = self.initial_conditions,
comments = self.comments+[util.execution_stamp('Grid','add_primitive')],
)
@ -1229,6 +1266,7 @@ class Grid:
return Grid(material = np.where(mask, self.material + offset_,self.material),
size = self.size,
origin = self.origin,
initial_conditions = self.initial_conditions,
comments = self.comments+[util.execution_stamp('Grid','vicinity_offset')],
)

15
python/damask/_orientation.py
View File

@ -786,7 +786,8 @@ class Orientation(Rotation,Crystal):
def to_pole(self, *,
uvw: FloatSequence = None,
hkl: FloatSequence = None,
with_symmetry: bool = False) -> np.ndarray:
with_symmetry: bool = False,
normalize: bool = True) -> np.ndarray:
"""
Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl).
@ -795,18 +796,26 @@ class Orientation(Rotation,Crystal):
uvw|hkl : numpy.ndarray, shape (...,3)
Miller indices of crystallographic direction or plane normal.
Shape of vector blends with shape of own rotation array.
For example, a rotation array, shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
For example, a rotation array of shape (3,2) and a vector
array of shape (2,4) result in (3,2,4) outputs.
with_symmetry : bool, optional
Calculate all N symmetrically equivalent vectors.
Defaults to False.
normalize : bool, optional
Normalize output vector.
Defaults to True.
Returns
-------
vector : numpy.ndarray, shape (...,3) or (...,N,3)
Lab frame vector (or vectors if with_symmetry) along [uvw] direction or (hkl) plane normal.
Lab frame vector (or vectors if with_symmetry) along
[uvw] direction or (hkl) plane normal.
"""
v = self.to_frame(uvw=uvw,hkl=hkl)
blend = util.shapeblender(self.shape,v.shape[:-1])
if normalize:
v /= np.linalg.norm(v,axis=-1,keepdims=len(v.shape)>1)
if with_symmetry:
sym_ops = self.symmetry_operations
shape = v.shape[:-1]+sym_ops.shape

94
python/damask/_result.py
View File

@ -26,6 +26,7 @@ from . import util
h5py3 = h5py.__version__[0] == '3'
chunk_size = 1024**2//8 # for compression in HDF5
prefix_inc = 'increment_'
def _read(dataset):
"""Read a dataset and its metadata into a numpy.ndarray."""
@ -112,9 +113,9 @@ class Result:
else:
self.add_curl = self.add_divergence = self.add_gradient = None
r=re.compile('increment_[0-9]+')
r = re.compile(rf'{prefix_inc}([0-9]+)')
self.increments = sorted([i for i in f.keys() if r.match(i)],key=util.natural_sort)
self.times = [round(f[i].attrs['t/s'],12) for i in self.increments]
self.times = [round(f[i].attrs['t/s'],12) for i in self.increments]
if len(self.increments) == 0:
raise ValueError('incomplete DADF5 file')
@ -207,9 +208,9 @@ class Result:
[datasets]
if what == 'increments':
choice = [c if isinstance(c,str) and c.startswith('increment_') else
choice = [c if isinstance(c,str) and c.startswith(prefix_inc) else
self.increments[c] if isinstance(c,int) and c<0 else
f'increment_{c}' for c in choice]
f'{prefix_inc}{c}' for c in choice]
elif what == 'times':
what = 'increments'
if choice == ['*']:
@ -240,16 +241,16 @@ class Result:
return dup
def increments_in_range(self,start,end):
def increments_in_range(self,start=None,end=None):
"""
Get all increments within a given range.
Parameters
----------
start : int or str
Start increment.
end : int or str
End increment.
start : int or str, optional
Start increment. Defaults to first.
end : int or str, optional
End increment. Defaults to last.
Returns
-------
@ -257,35 +258,31 @@ class Result:
Increment number of all increments within the given bounds.
"""
selected = []
for i,inc in enumerate([int(i[10:]) for i in self.increments]):
s,e = map(lambda x: int(x[10:] if isinstance(x,str) and x.startswith('inc') else x), (start,end))
if s <= inc <= e:
selected.append(self.increments[i])
return selected
s,e = map(lambda x: int(x[10:] if isinstance(x,str) and x.startswith(prefix_inc) else x),
(self.incs[ 0] if start is None else start,
self.incs[-1] if end is None else end))
return [i for i in self.incs if s <= i <= e]
def times_in_range(self,start,end):
def times_in_range(self,start=None,end=None):
"""
Get all increments within a given time range.
Parameters
----------
start : float
Time of start increment.
end : float
Time of end increment.
start : float, optional
Time of start increment. Defaults to first.
end : float, optional
Time of end increment. Defaults to last.
Returns
-------
times : list of float
Simulation time of all increments within the given bounds.
Time of each increment within the given bounds.
"""
selected = []
for i,time in enumerate(self.times):
if start <= time <= end:
selected.append(self.times[i])
return selected
s,e = (self.times[ 0] if start is None else start,
self.times[-1] if end is None else end)
return [t for t in self.times if s <= t <= e]
def view(self,*,
@ -541,6 +538,11 @@ class Result:
print(f'Function {func.__name__} enabled in add_calculation.')
@property
def incs(self):
return [int(i.split(prefix_inc)[-1]) for i in self.increments]
@property
def coordinates0_point(self):
"""Initial/undeformed cell center coordinates."""
@ -1021,22 +1023,26 @@ class Result:
@staticmethod
def _add_pole(q,uvw,hkl,with_symmetry):
def _add_pole(q,uvw,hkl,with_symmetry,normalize):
c = q['meta']['c/a'] if 'c/a' in q['meta'] else 1
pole = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c).to_pole(uvw=uvw,hkl=hkl,with_symmetry=with_symmetry)
brackets = ['[]','()','⟨⟩','{}'][(uvw is None)*1+with_symmetry*2]
label = 'p^' + '{}{} {} {}{}'.format(brackets[0],
*(uvw if uvw else hkl),
brackets[-1],)
ori = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c)
return {
'data': pole,
'label': 'p^[{} {} {}]'.format(*uvw) if uvw else 'p^({} {} {})'.format(*hkl),
'data': ori.to_pole(uvw=uvw,hkl=hkl,with_symmetry=with_symmetry,normalize=normalize),
'label': label,
'meta' : {
'unit': '1',
'description': 'lab frame vector along lattice ' \
+ ('direction' if uvw else 'plane') \
+ ('s' if with_symmetry else ''),
'creator': 'add_pole'
'unit': '1',
'description': f'{"normalized " if normalize else ""}lab frame vector along lattice ' \
+ ('direction' if uvw is not None else 'plane') \
+ ('s' if with_symmetry else ''),
'creator': 'add_pole'
}
}
def add_pole(self,q='O',*,uvw=None,hkl=None,with_symmetry=False):
def add_pole(self,q='O',*,uvw=None,hkl=None,with_symmetry=False,normalize=True):
"""
Add lab frame vector along lattice direction [uvw] or plane normal (hkl).
@ -1045,13 +1051,19 @@ class Result:
q : str
Name of the dataset containing the crystallographic orientation as quaternions.
Defaults to 'O'.
uvw|hkl : numpy.ndarray of shape (...,3)
uvw|hkl : numpy.ndarray of shape (3)
Miller indices of crystallographic direction or plane normal.
with_symmetry : bool, optional
Calculate all N symmetrically equivalent vectors.
Defaults to True.
normalize : bool, optional
Normalize output vector.
Defaults to True.
"""
self._add_generic_pointwise(self._add_pole,{'q':q},{'uvw':uvw,'hkl':hkl,'with_symmetry':with_symmetry})
self._add_generic_pointwise(self._add_pole,
{'q':q},
{'uvw':uvw,'hkl':hkl,'with_symmetry':with_symmetry,'normalize':normalize})
@staticmethod
@ -1602,7 +1614,7 @@ class Result:
v.comments = util.execution_stamp('Result','export_VTK')
N_digits = int(np.floor(np.log10(max(1,int(self.increments[-1][10:])))))+1
N_digits = int(np.floor(np.log10(max(1,self.incs[-1]))))+1
constituents_ = constituents if isinstance(constituents,Iterable) else \
(range(self.N_constituents) if constituents is None else [constituents])
@ -1621,7 +1633,7 @@ class Result:
for inc in util.show_progress(self.visible['increments']):
u = _read(f['/'.join([inc,'geometry','u_n' if mode.lower() == 'cell' else 'u_p'])])
v = v.add('u',u)
v = v.set('u',u)
for ty in ['phase','homogenization']:
for field in self.visible['fields']:
@ -1648,7 +1660,7 @@ class Result:
outs[out][at_cell_ho[label]] = data[in_data_ho[label]]
for label,dataset in outs.items():
v = v.add(' / '.join(['/'.join([ty,field,label]),dataset.dtype.metadata['unit']]),dataset)
v = v.set(' / '.join(['/'.join([ty,field,label]),dataset.dtype.metadata['unit']]),dataset)
v.save(f'{self.fname.stem}_inc{inc[10:].zfill(N_digits)}',parallel=parallel)

78
python/damask/_rotation.py
View File

@ -551,7 +551,7 @@ class Rotation:
Parameters
----------
degrees : bool, optional
Return angles in degrees.
Return angles in degrees. Defaults to False.
Returns
-------
@ -721,7 +721,7 @@ class Rotation:
Parameters
----------
q : numpy.ndarray, shape (...,4)
Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1, q_0 ≥ 0.
Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1 and q_0 ≥ 0.
accept_homomorph : bool, optional
Allow homomorphic variants, i.e. q_0 < 0 (negative real hemisphere).
Defaults to False.
@ -777,11 +777,11 @@ class Rotation:
@staticmethod
def from_axis_angle(axis_angle: np.ndarray,
degrees:bool = False,
degrees: bool = False,
normalize: bool = False,
P: Literal[1, -1] = -1) -> 'Rotation':
"""
Initialize from Axis angle pair.
Initialize from axis–angle pair.
Parameters
----------
@ -818,12 +818,12 @@ class Rotation:
orthonormal: bool = True,
reciprocal: bool = False) -> 'Rotation':
"""
Initialize from lattice basis vectors.
Initialize from basis vector triplet.
Parameters
----------
basis : numpy.ndarray, shape (...,3,3)
Three three-dimensional lattice basis vectors.
Three three-dimensional basis vectors.
orthonormal : bool, optional
Basis is strictly orthonormal, i.e. is free of stretch components. Defaults to True.
reciprocal : bool, optional
@ -857,7 +857,7 @@ class Rotation:
Parameters
----------
R : numpy.ndarray, shape (...,3,3)
Rotation matrix with det(R) = 1, R.T ∙ R = I.
Rotation matrix with det(R) = 1 and R.T ∙ R = I.
"""
return Rotation.from_basis(R)
@ -866,14 +866,14 @@ class Rotation:
def from_parallel(a: np.ndarray,
b: np.ndarray ) -> 'Rotation':
"""
Initialize from pairs of two orthogonal lattice basis vectors.
Initialize from pairs of two orthogonal basis vectors.
Parameters
----------
a : numpy.ndarray, shape (...,2,3)
Two three-dimensional lattice vectors of first orthogonal basis.
Two three-dimensional vectors of first orthogonal basis.
b : numpy.ndarray, shape (...,2,3)
Corresponding three-dimensional lattice vectors of second basis.
Corresponding three-dimensional vectors of second basis.
"""
a_ = np.array(a)
@ -896,7 +896,7 @@ class Rotation:
normalize: bool = False,
P: Literal[1, -1] = -1) -> 'Rotation':
"""
Initialize from Rodrigues–Frank vector (angle separated from axis).
Initialize from Rodrigues–Frank vector (with angle separated from axis).
Parameters
----------
@ -1010,7 +1010,7 @@ class Rotation:
def from_ODF(weights: np.ndarray,
phi: np.ndarray,
shape: Union[int, IntSequence] = None,
degrees: bool = True,
degrees: bool = False,
fractions: bool = True,
rng_seed: NumpyRngSeed = None) -> 'Rotation':
"""
@ -1063,7 +1063,7 @@ class Rotation:
def from_spherical_component(center: 'Rotation',
sigma: float,
shape: Union[int, IntSequence] = None,
degrees: bool = True,
degrees: bool = False,
rng_seed: NumpyRngSeed = None) -> 'Rotation':
"""
Initialize with samples from a Gaussian distribution around a given center.
@ -1096,39 +1096,67 @@ class Rotation:
@staticmethod
def from_fiber_component(alpha: IntSequence,
beta: IntSequence,
def from_fiber_component(crystal: IntSequence,
sample: IntSequence,
sigma: float = 0.0,
shape: Union[int, IntSequence] = None,
degrees: bool = True,
degrees: bool = False,
rng_seed: NumpyRngSeed = None):
"""
Initialize with samples from a Gaussian distribution around a given direction.
Parameters
----------
alpha : numpy.ndarray, shape (2)
Polar coordinates (phi from x, theta from z) of fiber direction in crystal frame.
beta : numpy.ndarray, shape (2)
Polar coordinates (phi from x, theta from z) of fiber direction in sample frame.
crystal : numpy.ndarray, shape (2)
Polar coordinates (polar angle θ from [0 0 1], azimuthal angle φ from [1 0 0])
of fiber direction in crystal frame.
sample : numpy.ndarray, shape (2)
Polar coordinates (polar angle θ from z, azimuthal angle φ from x)
of fiber direction in sample frame.
sigma : float, optional
Standard deviation of (Gaussian) misorientation distribution.
Defaults to 0.
shape : int or sequence of ints, optional
Shape of the returned array. Defaults to None, which gives a scalar.
degrees : bool, optional
sigma, alpha, and beta are given in degrees.
sigma and polar coordinates are given in degrees.
rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
A seed to initialize the BitGenerator.
Defaults to None, i.e. unpredictable entropy will be pulled from the OS.
Notes
-----
The crystal direction for (θ=0,φ=0) is [0 0 1],
the sample direction for (θ=0,φ=0) is z.
Polar coordinates follow the ISO 80000-2:2019 convention
typically used in physics.
See https://en.wikipedia.org/wiki/Spherical_coordinate_system.
Ranges 0≤θ≤π and 0≤φ≤2π give a unique set of coordinates.
Examples
--------
Create an ideal α-fiber texture (<1 1 0> ǀǀ RD=x) consisting of
200 orientations:
>>> import damask
>>> import numpy as np
>>> alpha = damask.Rotation.from_fiber_component([np.pi/4.,0.],[np.pi/2.,0.],shape=200)
Create an ideal γ-fiber texture (<1 1 1> ǀǀ ND=z) consisting of
100 orientations:
>>> import damask
>>> gamma = damask.Rotation.from_fiber_component([54.7,45.0],[0.,0.],shape=100,degrees=True)
"""
rng = np.random.default_rng(rng_seed)
sigma_,alpha_,beta_ = (np.radians(coordinate) for coordinate in (sigma,alpha,beta)) if degrees else \
map(np.array, (sigma,alpha,beta))
sigma_,alpha,beta = (np.radians(coordinate) for coordinate in (sigma,crystal,sample)) if degrees else \
map(np.array, (sigma,crystal,sample))
d_cr = np.array([np.sin(alpha_[0])*np.cos(alpha_[1]), np.sin(alpha_[0])*np.sin(alpha_[1]), np.cos(alpha_[0])])
d_lab = np.array([np.sin( beta_[0])*np.cos( beta_[1]), np.sin( beta_[0])*np.sin( beta_[1]), np.cos( beta_[0])])
d_cr = np.array([np.sin(alpha[0])*np.cos(alpha[1]), np.sin(alpha[0])*np.sin(alpha[1]), np.cos(alpha[0])])
d_lab = np.array([np.sin( beta[0])*np.cos( beta[1]), np.sin( beta[0])*np.sin( beta[1]), np.cos( beta[0])])
ax_align = np.append(np.cross(d_lab,d_cr), np.arccos(np.dot(d_lab,d_cr)))
if np.isclose(ax_align[3],0.0): ax_align[:3] = np.array([1,0,0])
R_align = Rotation.from_axis_angle(ax_align if ax_align[3] > 0.0 else -ax_align,normalize=True) # rotate fiber axis from sample to crystal frame

59
python/damask/_table.py
View File

@ -363,16 +363,16 @@ class Table:
data: np.ndarray,
info: str = None) -> 'Table':
"""
Set column data.
Add new or replace existing column data.
Parameters
----------
label : str
Column label.
data : numpy.ndarray
Replacement data.
Column data. First dimension needs to match number of rows.
info : str, optional
Human-readable information about the modified data.
Human-readable information about the data.
Returns
-------
@ -382,49 +382,32 @@ class Table:
"""
dup = self.copy()
dup._add_comment(label, data.shape[1:], info)
if m := re.match(r'(.*)\[((\d+,)*(\d+))\]',label):
key = m.group(1)
idx = np.ravel_multi_index(tuple(map(int,m.group(2).split(","))),
self.shapes[key])
iloc = dup.data.columns.get_loc(key).tolist().index(True) + idx
dup.data.iloc[:,iloc] = data
else:
dup.data[label] = data.reshape(dup.data[label].shape)
return dup
key = label
if key in dup.shapes:
def add(self,
label: str,
data: np.ndarray,
info: str = None) -> 'Table':
"""
Add column data.
if m:
idx = np.ravel_multi_index(tuple(map(int,m.group(2).split(","))),
self.shapes[key])
iloc = dup.data.columns.get_loc(key).tolist().index(True) + idx
dup.data.iloc[:,iloc] = data
else:
dup.data[label] = data.reshape(dup.data[label].shape)
Parameters
----------
label : str
Column label.
data : numpy.ndarray
New data.
info : str, optional
Human-readable information about the new data.
else:
Returns
-------
updated : damask.Table
Updated table.
dup.shapes[label] = data.shape[1:] if len(data.shape) > 1 else (1,)
size = np.prod(data.shape[1:],dtype=int)
new = pd.DataFrame(data=data.reshape(-1,size),
columns=[label]*size,
)
new.index = dup.data.index
dup.data = pd.concat([dup.data,new],axis=1)
"""
dup = self.copy()
dup._add_comment(label,data.shape[1:],info)
dup.shapes[label] = data.shape[1:] if len(data.shape) > 1 else (1,)
size = np.prod(data.shape[1:],dtype=int)
new = pd.DataFrame(data=data.reshape(-1,size),
columns=[label]*size,
)
new.index = dup.data.index
dup.data = pd.concat([dup.data,new],axis=1)
return dup

31
python/damask/_vtk.py
View File

@ -401,13 +401,14 @@ class VTK:
# Check https://blog.kitware.com/ghost-and-blanking-visibility-changes/ for missing data
def add(self,
def set(self,
label: str = None,
data: Union[np.ndarray, np.ma.MaskedArray] = None,
info: str = None,
*,
table: 'Table' = None):
"""
Add data to either cells or points.
Add new or replace existing point or cell data.
Data can either be a numpy.array, which requires a corresponding label,
or a damask.Table.
@ -417,11 +418,17 @@ class VTK:
label : str, optional
Label of data array.
data : numpy.ndarray or numpy.ma.MaskedArray, optional
Data to add. First dimension needs to match either
Data to add or replace. First array dimension needs to match either
number of cells or number of points.
info : str, optional
Human-readable information about the data.
table: damask.Table, optional
Data to add. Number of rows needs to match either
number of cells or number of points.
Data to add or replace. Each table label is individually considered.
Number of rows needs to match either number of cells or number of points.
Notes
-----
If the number of cells equals the number of points, the data is added to both.
"""
@ -429,7 +436,10 @@ class VTK:
label: str,
data: np.ndarray):
N_data = data.shape[0]
N_p,N_c = vtk_data.GetNumberOfPoints(),vtk_data.GetNumberOfCells()
if (N_data := data.shape[0]) not in [N_p,N_c]:
raise ValueError(f'data count mismatch ({N_data} ≠ {N_p} & {N_c})')
data_ = data.reshape(N_data,-1) \
.astype(np.single if data.dtype in [np.double,np.longdouble] else data.dtype)
@ -442,12 +452,10 @@ class VTK:
d.SetName(label)
if N_data == vtk_data.GetNumberOfPoints():
if N_data == N_p:
vtk_data.GetPointData().AddArray(d)
elif N_data == vtk_data.GetNumberOfCells():
if N_data == N_c:
vtk_data.GetCellData().AddArray(d)
else:
raise ValueError(f'data count mismatch ({N_data} ≠ {self.N_points} & {self.N_cells})')
if data is None and table is None:
raise KeyError('no data given')
@ -460,14 +468,17 @@ class VTK:
_add_array(dup.vtk_data,
label,
np.where(data.mask,data.fill_value,data) if isinstance(data,np.ma.MaskedArray) else data)
if info is not None: dup.comments += f'{label}: {info}'
else:
raise ValueError('no label defined for data')
elif isinstance(table,Table):
for l in table.labels:
_add_array(dup.vtk_data,l,table.get(l))
if info is not None: dup.comments += f'{l}: {info}'
else:
raise TypeError
return dup

4
python/damask/solver/_marc.py
View File

@ -3,7 +3,7 @@ import shlex
import re
from pathlib import Path
_marc_version = '2021.3.1'
_marc_version = '2022.1'
_marc_root = '/opt/msc'
_damask_root = str(Path(__file__).parents[3])
@ -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')

30
python/setup.cfg Normal file
View File

@ -0,0 +1,30 @@
[metadata]
name = damask
version = file: damask/VERSION
author = The DAMASK team
author_email = damask@mpie.de
url = https://damask.mpie.de
description = DAMASK processing tools
long_description = Pre- and post-processing tools for DAMASK
license: AGPL3
classifiers =
Intended Audience :: Science/Research
Topic :: Scientific/Engineering
Programming Language :: Python :: 3
License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)
Operating System :: OS Independent
[options]
packages = find:
include_package_data = true
python_requires = >= 3.8
install_requires =
importlib-metadata; python_version<"3.8"
pandas; python_version<="0.24" # requires numpy
numpy; python_version<="1.17" # needed for default_rng
scipy; python_version<="1.2"
h5py; python_version<="2.9" # requires numpy
vtk; python_version<="8.1"
matplotlib; python_version<="3.0" # requires numpy, pillow
pyyaml; python_version<="3.12"
setup_requires = setuptools

36
python/setup.py
View File

@ -1,36 +0,0 @@
import setuptools
from pathlib import Path
import re
# https://www.python.org/dev/peps/pep-0440
with open(Path(__file__).parent/'damask/VERSION') as f:
version = re.sub(r'(-([^-]*)).*$',r'.\2',re.sub(r'^v(\d+\.\d+(\.\d+)?)',r'\1',f.readline().strip()))
setuptools.setup(
name='damask',
version=version,
author='The DAMASK team',
author_email='damask@mpie.de',
description='DAMASK processing tools',
long_description='Pre- and post-processing tools for DAMASK',
url='https://damask.mpie.de',
packages=setuptools.find_packages(),
include_package_data=True,
python_requires = '>=3.8',
install_requires = [
'pandas>=0.24', # requires numpy
'numpy>=1.17', # needed for default_rng
'scipy>=1.2',
'h5py>=2.9', # requires numpy
'vtk>=8.1',
'matplotlib>=3.0', # requires numpy, pillow
'pyyaml>=3.12'
],
classifiers = [
'Intended Audience :: Science/Research',
'Topic :: Scientific/Engineering',
'Programming Language :: Python :: 3',
'License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)',
'Operating System :: OS Independent',
],
)

11
python/tests/reference/VTK/polyData.vtp vendored
View File

@ -16,6 +16,17 @@
</DataArray>
</PointData>
<CellData>
<DataArray type="Float32" Name="coordinates" NumberOfComponents="3" format="binary" RangeMin="0.7453560147132696" RangeMax="2.449489742783178">
AQAAAACAAAB4AAAAVgAAAA==eF5jYICBhv2WfY9tLfuS7Ypk3PeDaCDf7okF3/7Vq1bZrV6lZQ+k94HEgHL2QHovUM7+iUUfiG0LlQdhkH77Ipnj9iB5qFp7kBjQDiBmcADRANsaLXM=
<InformationKey name="L2_NORM_RANGE" location="vtkDataArray" length="2">
<Value index="0">
0.74535601471
</Value>
<Value index="1">
2.4494897428
</Value>
</InformationKey>
</DataArray>
</CellData>
<Points>
<DataArray type="Float64" Name="Points" NumberOfComponents="3" format="binary" RangeMin="0.7453559924999299" RangeMax="2.449489742783178">

6
python/tests/test_ConfigMaterial.py
View File

@ -113,15 +113,15 @@ class TestConfigMaterial:
@pytest.mark.parametrize('N,n,kw',[
(1,1,{'phase':'Gold',
'O':[1,0,0,0],
'F_i':np.eye(3),
'V_e':np.eye(3),
'homogenization':'SX'}),
(3,1,{'phase':'Gold',
'O':Rotation.from_random(3),
'F_i':np.broadcast_to(np.eye(3),(3,3,3)),
'V_e':np.broadcast_to(np.eye(3),(3,3,3)),
'homogenization':'SX'}),
(2,3,{'phase':np.broadcast_to(['a','b','c'],(2,3)),
'O':Rotation.from_random((2,3)),
'F_i':np.broadcast_to(np.eye(3),(2,3,3,3)),
'V_e':np.broadcast_to(np.eye(3),(2,3,3,3)),
'homogenization':['SX','PX']}),
])
def test_material_add(self,kw,N,n):

2
python/tests/test_Grid.py
View File

@ -441,7 +441,7 @@ class TestGrid:
z = np.ones(cells.prod())
z[cells[:2].prod()*int(cells[2]/2):] = 0
t = Table({'coords':3,'z':1},np.column_stack((coords,z)))
t = t.add('indicator',t.get('coords')[:,0])
t = t.set('indicator',t.get('coords')[:,0])
g = Grid.from_table(t,'coords',['indicator','z'])
assert g.N_materials == g.cells[0]*2 and (g.material[:,:,-1]-g.material[:,:,0] == cells[0]).all()

21
python/tests/test_Orientation.py
View File

@ -150,12 +150,21 @@ class TestOrientation:
== np.eye(3))
def test_from_fiber_component(self):
r = Rotation.from_fiber_component(alpha=np.zeros(2),beta=np.zeros(2),
crystal = np.random.rand(2) * [180,360]
sample = np.random.rand(2) * [180,360]
r = Rotation.from_fiber_component(crystal=crystal,sample=sample,
sigma=0.0,shape=1,rng_seed=0)
assert np.all(Orientation.from_fiber_component(alpha=np.zeros(2),beta=np.zeros(2),
sigma=0.0,shape=None,rng_seed=0,family='triclinic').quaternion
assert np.all(Orientation.from_fiber_component(crystal=crystal,sample=sample,
sigma=0.0,shape=None,rng_seed=0,lattice='cI').quaternion
== r.quaternion)
@pytest.mark.parametrize('crystal,sample,direction,color',[([np.pi/4,0],[np.pi/2,0],[1,0,0],[0,1,0]),
([np.arccos(3**(-.5)),np.pi/4,0],[0,0],[0,0,1],[0,0,1])])
def test_fiber_IPF(self,crystal,sample,direction,color):
fiber = Orientation.from_fiber_component(crystal=crystal,sample=sample,family='cubic',shape=200)
print(np.allclose(fiber.IPF_color(direction),color))
@pytest.mark.parametrize('kwargs',[
dict(lattice='aP',a=1.0,b=1.1,c=1.2,alpha=np.pi/4.5,beta=np.pi/3.5,gamma=np.pi/2.5),
dict(lattice='mP',a=1.0,b=1.1,c=1.2, beta=np.pi/3.5),
@ -167,12 +176,12 @@ class TestOrientation:
def test_from_directions(self,kwargs):
for a,b in np.random.random((10,2,3)):
c = np.cross(b,a)
if np.all(np.isclose(c,0)): continue
if np.allclose(c,0): continue
o = Orientation.from_directions(uvw=a,hkl=c,**kwargs)
x = o.to_pole(uvw=a)
z = o.to_pole(hkl=c)
assert np.isclose(np.dot(x/np.linalg.norm(x),np.array([1,0,0])),1) \
and np.isclose(np.dot(z/np.linalg.norm(z),np.array([0,0,1])),1)
assert np.isclose(np.dot(x,np.array([1,0,0])),1) \
and np.isclose(np.dot(z,np.array([0,0,1])),1)
@pytest.mark.parametrize('function',[Orientation.from_random,
Orientation.from_quaternion,

17
python/tests/test_Result.py
View File

@ -24,8 +24,7 @@ def default(tmp_path,ref_path):
"""Small Result file in temp location for modification."""
fname = '12grains6x7x8_tensionY.hdf5'
shutil.copy(ref_path/fname,tmp_path)
f = Result(tmp_path/fname)
return f.view(times=20.0)
return Result(tmp_path/fname).view(times=20.0)
@pytest.fixture
def single_phase(tmp_path,ref_path):
@ -226,15 +225,19 @@ class TestResult:
assert np.allclose(in_memory,in_file)
@pytest.mark.parametrize('options',[{'uvw':[1,0,0],'with_symmetry':False},
{'hkl':[0,1,1],'with_symmetry':True}])
{'uvw':[1,1,0],'with_symmetry':True},
{'hkl':[0,1,1],'with_symmetry':True},
{'hkl':[1,1,1],'with_symmetry':False},
])
def test_add_pole(self,default,options):
default.add_pole(**options)
rot = default.place('O')
in_memory = Orientation(rot,lattice=rot.dtype.metadata['lattice']).to_pole(**options)
brackets = ['[[]','[]]'] if 'uvw' in options.keys() else ['(',')'] # escape fnmatch
label = '{}{} {} {}{}'.format(brackets[0],*(list(options.values())[0]),brackets[1])
in_file = default.place(f'p^{label}')
print(in_file - in_memory)
brackets = [['[[]','[]]'],'()','⟨⟩','{}'][('hkl' in options)*1+(options['with_symmetry'])*2] # escape fnmatch
label = 'p^{}{} {} {}{}'.format(brackets[0],
*(list(options.values())[0]),
brackets[-1])
in_file = default.place(label)
assert np.allclose(in_memory,in_file)
def test_add_rotation(self,default):

8
python/tests/test_Rotation.py
View File

@ -1061,7 +1061,7 @@ class TestRotation:
p = []
for run in range(5):
c = Rotation.from_random()
o = Rotation.from_spherical_component(c,sigma,shape)
o = Rotation.from_spherical_component(c,sigma,shape,degrees=True)
_, angles = c.misorientation(o).as_axis_angle(pair=True,degrees=True)
angles[::2] *= -1 # flip angle for every second to symmetrize distribution
@ -1077,11 +1077,11 @@ class TestRotation:
def test_from_fiber_component(self,sigma,shape):
p = []
for run in range(5):
alpha = np.random.random()*2*np.pi,np.arccos(np.random.random())
beta = np.random.random()*2*np.pi,np.arccos(np.random.random())
alpha = np.arccos(np.random.random()),np.random.random()*2*np.pi
beta = np.arccos(np.random.random()),np.random.random()*2*np.pi
f_in_C = np.array([np.sin(alpha[0])*np.cos(alpha[1]), np.sin(alpha[0])*np.sin(alpha[1]), np.cos(alpha[0])])
f_in_S = np.array([np.sin(beta[0] )*np.cos(beta[1] ), np.sin(beta[0] )*np.sin(beta[1] ), np.cos(beta[0] )])
f_in_S = np.array([np.sin( beta[0])*np.cos( beta[1]), np.sin( beta[0])*np.sin( beta[1]), np.cos( beta[0])])
ax = np.append(np.cross(f_in_C,f_in_S), - np.arccos(np.dot(f_in_C,f_in_S)))
n = Rotation.from_axis_angle(ax if ax[3] > 0.0 else ax*-1.0 ,normalize=True) # rotation to align fiber axis in crystal and sample system

4
python/tests/test_Table.py
View File

@ -51,7 +51,7 @@ class TestTable:
def test_add(self,default):
d = np.random.random((5,9))
assert np.allclose(d,default.add('nine',d,'random data').get('nine'))
assert np.allclose(d,default.set('nine',d,'random data').get('nine'))
def test_isclose(self,default):
assert default.isclose(default).all()
@ -200,6 +200,6 @@ class TestTable:
t = Table({'v':(2,)},
np.array([[0,1,],[2,1,]]),
['test data'])\
.add('s',np.array(['b','a']))\
.set('s',np.array(['b','a']))\
.sort_by('s')
assert np.all(t.get('v')[:,0] == np.array([2,0]))

40
python/tests/test_VTK.py
View File

@ -147,24 +147,24 @@ class TestVTK:
with pytest.raises(KeyError):
default.get('does_not_exist')
def test_invalid_add_shape(self,default):
def test_invalid_set_shape(self,default):
with pytest.raises(ValueError):
default.add('valid',np.ones(3))
default.set('valid',np.ones(3))
def test_invalid_add_missing_label(self,default):
def test_invalid_set_missing_label(self,default):
data = np.random.randint(9,size=np.prod(np.array(default.vtk_data.GetDimensions())-1))
with pytest.raises(ValueError):
default.add(data=data)
default.set(data=data)
def test_invalid_add_type(self,default):
def test_invalid_set_type(self,default):
with pytest.raises(TypeError):
default.add(label='valid',data='invalid_type')
default.set(label='valid',data='invalid_type')
with pytest.raises(TypeError):
default.add(label='valid',table='invalid_type')
default.set(label='valid',table='invalid_type')
def test_invalid_add_dual(self,default):
def test_invalid_set_dual(self,default):
with pytest.raises(KeyError):
default.add(label='valid',data=0,table=0)
default.set(label='valid',data=0,table=0)
@pytest.mark.parametrize('data_type,shape',[(float,(3,)),
(float,(3,3)),
@ -172,31 +172,31 @@ class TestVTK:
(int,(4,)),
(str,(1,))])
@pytest.mark.parametrize('N_values',[5*6*7,6*7*8])
def test_add_get(self,default,data_type,shape,N_values):
def test_set_get(self,default,data_type,shape,N_values):
data = np.squeeze(np.random.randint(0,100,(N_values,)+shape)).astype(data_type)
new = default.add('data',data)
new = default.set('data',data)
assert (np.squeeze(data.reshape(N_values,-1)) == new.get('data')).all()
@pytest.mark.parametrize('shapes',[{'scalar':(1,),'vector':(3,),'tensor':(3,3)},
{'vector':(6,),'tensor':(3,3)},
{'tensor':(3,3),'scalar':(1,)}])
def test_add_table(self,default,shapes):
def test_set_table(self,default,shapes):
N = np.random.choice([default.N_points,default.N_cells])
d = dict()
for k,s in shapes.items():
d[k] = dict(shape = s,
data = np.random.random(N*np.prod(s)).reshape((N,-1)))
new = default.add(table=Table(shapes,np.column_stack([d[k]['data'] for k in shapes.keys()])))
new = default.set(table=Table(shapes,np.column_stack([d[k]['data'] for k in shapes.keys()])))
for k,s in shapes.items():
assert np.allclose(np.squeeze(d[k]['data']),new.get(k),rtol=1e-7)
def test_add_masked(self,default):
def test_set_masked(self,default):
data = np.random.rand(5*6*7,3)
masked = ma.MaskedArray(data,mask=data<.4,fill_value=42.)
mask_auto = default.add('D',masked)
mask_manual = default.add('D',np.where(masked.mask,masked.fill_value,masked))
mask_auto = default.set('D',masked)
mask_manual = default.set('D',np.where(masked.mask,masked.fill_value,masked))
assert mask_manual == mask_auto
@ -210,7 +210,7 @@ class TestVTK:
data = np.squeeze(np.random.randint(0,100,(N_values,)+shape)).astype(data_type)
ALPHABET = np.array(list(string.ascii_lowercase + ' '))
label = ''.join(np.random.choice(ALPHABET, size=10))
new = default.add(label,data)
new = default.set(label,data)
if N_values == default.N_points: assert label in new.labels['Point Data']
if N_values == default.N_cells: assert label in new.labels['Cell Data']
@ -225,7 +225,7 @@ class TestVTK:
@pytest.mark.xfail(int(vtk.vtkVersion.GetVTKVersion().split('.')[0])<8, reason='missing METADATA')
def test_compare_reference_polyData(self,update,ref_path,tmp_path):
points=np.dstack((np.linspace(0.,1.,10),np.linspace(0.,2.,10),np.linspace(-1.,1.,10))).squeeze()
polyData = VTK.from_poly_data(points).add('coordinates',points)
polyData = VTK.from_poly_data(points).set('coordinates',points)
if update:
polyData.save(ref_path/'polyData')
else:
@ -242,8 +242,8 @@ class TestVTK:
c = coords[:-1,:-1,:-1,:].reshape(-1,3,order='F')
n = coords[:,:,:,:].reshape(-1,3,order='F')
rectilinearGrid = VTK.from_rectilinear_grid(grid) \
.add('cell',np.ascontiguousarray(c)) \
.add('node',np.ascontiguousarray(n))
.set('cell',np.ascontiguousarray(c)) \
.set('node',np.ascontiguousarray(n))
if update:
rectilinearGrid.save(ref_path/'rectilinearGrid')
else:

162
src/DAMASK_interface.f90 → src/CLI.f90
View File

@ -1,19 +1,15 @@
!--------------------------------------------------------------------------------------------------
!> @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 PETSc-based solvers and the material subroutines provided
!! by DAMASK
!> @details Interfacing between the PETSc-based solvers and the material subroutines provided
!> by DAMASK. Interpreting the command line arguments to get load case, geometry file,
!> and working directory.
!> @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 Parse command line interface for PETSc-based solvers
!--------------------------------------------------------------------------------------------------
#define PETSC_MAJOR 3
#define PETSC_MINOR_MIN 12
#define PETSC_MINOR_MAX 17
module DAMASK_interface
module CLI
use, intrinsic :: ISO_fortran_env
use PETScSys
@ -24,22 +20,15 @@ module DAMASK_interface
implicit none
private
logical, volatile, public, protected :: &
interface_SIGTERM, & !< termination signal
interface_SIGUSR1, & !< 1. user-defined signal
interface_SIGUSR2 !< 2. user-defined signal
integer, public, protected :: &
interface_restartInc = 0 !< Increment at which calculation starts
CLI_restartInc = 0 !< Increment at which calculation starts
character(len=:), allocatable, public, protected :: &
interface_geomFile, & !< parameter given for geometry file
interface_loadFile !< parameter given for load case file
CLI_geomFile, & !< parameter given for geometry file
CLI_loadFile !< parameter given for load case file
public :: &
getSolverJobName, &
DAMASK_interface_init, &
interface_setSIGTERM, &
interface_setSIGUSR1, &
interface_setSIGUSR2
CLI_init
contains
@ -47,7 +36,7 @@ contains
!> @brief initializes the solver by interpreting the command line arguments. Also writes
!! information on computation to screen
!--------------------------------------------------------------------------------------------------
subroutine DAMASK_interface_init
subroutine CLI_init
#include <petsc/finclude/petscsys.h>
#if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR<PETSC_MINOR_MIN || PETSC_VERSION_MINOR>PETSC_MINOR_MAX
@ -71,7 +60,7 @@ subroutine DAMASK_interface_init
quit
print'(/,1x,a)', '<<<+- DAMASK_interface init -+>>>'
print'(/,1x,a)', '<<<+- CLI init -+>>>'
! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK%203
#ifdef DEBUG
@ -163,8 +152,8 @@ subroutine DAMASK_interface_init
call get_command_argument(i+1,workingDirArg,status=err)
case ('-r', '--rs', '--restart')
call get_command_argument(i+1,arg,status=err)
read(arg,*,iostat=stat) interface_restartInc
if (interface_restartInc < 0 .or. stat /=0) then
read(arg,*,iostat=stat) CLI_restartInc
if (CLI_restartInc < 0 .or. stat /=0) then
print'(/,a)', ' ERROR: Could not parse restart increment: '//trim(arg)
call quit(1)
endif
@ -178,8 +167,8 @@ subroutine DAMASK_interface_init
endif
if (len_trim(workingDirArg) > 0) call setWorkingDirectory(trim(workingDirArg))
interface_geomFile = getGeometryFile(geometryArg)
interface_loadFile = getLoadCaseFile(loadCaseArg)
CLI_geomFile = getGeometryFile(geometryArg)
CLI_loadFile = getLoadCaseFile(loadCaseArg)
call get_command(commandLine)
print'(/,a)', ' Host name: '//getHostName()
@ -191,20 +180,13 @@ subroutine DAMASK_interface_init
print'(a)', ' Geometry argument: '//trim(geometryArg)
print'(a)', ' Load case argument: '//trim(loadcaseArg)
print'(/,a)', ' Working directory: '//getCWD()
print'(a)', ' Geometry file: '//interface_geomFile
print'(a)', ' Load case file: '//interface_loadFile
print'(a)', ' Geometry file: '//CLI_geomFile
print'(a)', ' Load case file: '//CLI_loadFile
print'(a)', ' Solver job name: '//getSolverJobName()
if (interface_restartInc > 0) &
print'(a,i6.6)', ' Restart from increment: ', interface_restartInc
if (CLI_restartInc > 0) &
print'(a,i6.6)', ' Restart from increment: ', CLI_restartInc
call signalterm_c(c_funloc(catchSIGTERM))
call signalusr1_c(c_funloc(catchSIGUSR1))
call signalusr2_c(c_funloc(catchSIGUSR2))
call interface_setSIGTERM(.false.)
call interface_setSIGUSR1(.false.)
call interface_setSIGUSR2(.false.)
end subroutine DAMASK_interface_init
end subroutine CLI_init
!--------------------------------------------------------------------------------------------------
@ -243,15 +225,15 @@ function getSolverJobName()
character(len=:), allocatable :: getSolverJobName
integer :: posExt,posSep
posExt = scan(interface_geomFile,'.',back=.true.)
posSep = scan(interface_geomFile,'/',back=.true.)
posExt = scan(CLI_geomFile,'.',back=.true.)
posSep = scan(CLI_geomFile,'/',back=.true.)
getSolverJobName = interface_geomFile(posSep+1:posExt-1)
getSolverJobName = CLI_geomFile(posSep+1:posExt-1)
posExt = scan(interface_loadFile,'.',back=.true.)
posSep = scan(interface_loadFile,'/',back=.true.)
posExt = scan(CLI_loadFile,'.',back=.true.)
posSep = scan(CLI_loadFile,'/',back=.true.)
getSolverJobName = getSolverJobName//'_'//interface_loadFile(posSep+1:posExt-1)
getSolverJobName = getSolverJobName//'_'//CLI_loadFile(posSep+1:posExt-1)
end function getSolverJobName
@ -376,92 +358,4 @@ function makeRelativePath(a,b)
end function makeRelativePath
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable interface_SIGTERM to .true.
!> @details This function can be registered to catch signals send to the executable.
!--------------------------------------------------------------------------------------------------
subroutine catchSIGTERM(signal) bind(C)
integer(C_INT), value :: signal
print'(a,i0)', ' received signal ',signal
call interface_setSIGTERM(.true.)
end subroutine catchSIGTERM
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable interface_SIGUSR1 to .true.
!> @details This function can be registered to catch signals send to the executable.
!--------------------------------------------------------------------------------------------------
subroutine catchSIGUSR1(signal) bind(C)
integer(C_INT), value :: signal
print'(a,i0)', ' received signal ',signal
call interface_setSIGUSR1(.true.)
end subroutine catchSIGUSR1
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable interface_SIGUSR2 to .true.
!> @details This function can be registered to catch signals send to the executable.
!--------------------------------------------------------------------------------------------------
subroutine catchSIGUSR2(signal) bind(C)
integer(C_INT), value :: signal
print'(a,i0,a)', ' received signal ',signal
call interface_setSIGUSR2(.true.)
end subroutine catchSIGUSR2
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable interface_SIGTERM.
!--------------------------------------------------------------------------------------------------
subroutine interface_setSIGTERM(state)
logical, intent(in) :: state
interface_SIGTERM = state
print*, 'set SIGTERM to',state
end subroutine interface_setSIGTERM
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable interface_SIGUSR.
!--------------------------------------------------------------------------------------------------
subroutine interface_setSIGUSR1(state)
logical, intent(in) :: state
interface_SIGUSR1 = state
print*, 'set SIGUSR1 to',state
end subroutine interface_setSIGUSR1
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable interface_SIGUSR2.
!--------------------------------------------------------------------------------------------------
subroutine interface_setSIGUSR2(state)
logical, intent(in) :: state
interface_SIGUSR2 = state
print*, 'set SIGUSR2 to',state
end subroutine interface_setSIGUSR2
end module
end module CLI

6
src/CMakeLists.txt
View File

@ -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)

6
src/C_routines.c
View File

@ -58,8 +58,8 @@ void getusername_c(char username[], int *stat){
}
void signalterm_c(void (*handler)(int)){
signal(SIGTERM, handler);
void signalint_c(void (*handler)(int)){
signal(SIGINT, handler);
}
void signalusr1_c(void (*handler)(int)){
@ -88,7 +88,7 @@ void inflate_c(const uLong *s_deflated, const uLong *s_inflated, const Byte defl
#ifdef FYAML
void to_flow_c(char **flow, int* length_flow, const char *mixed){
struct fy_document *fyd = NULL;
enum fy_emitter_cfg_flags emit_flags = FYECF_MODE_FLOW_ONELINE | FYECF_STRIP_LABELS | FYECF_STRIP_DOC;
enum fy_emitter_cfg_flags emit_flags = FYECF_MODE_FLOW_ONELINE | FYECF_STRIP_LABELS | FYECF_STRIP_TAGS |FYECF_STRIP_DOC;
fyd = fy_document_build_from_string(NULL, mixed, -1);
if (!fyd) {

137
src/HDF5_utilities.f90
View File

@ -48,6 +48,7 @@ module HDF5_utilities
!> @details for parallel IO, all dimension except for the last need to match
!--------------------------------------------------------------------------------------------------
interface HDF5_write
#if defined(__GFORTRAN__)
module procedure HDF5_write_real1
module procedure HDF5_write_real2
module procedure HDF5_write_real3
@ -55,7 +56,6 @@ module HDF5_utilities
module procedure HDF5_write_real5
module procedure HDF5_write_real6
module procedure HDF5_write_real7
module procedure HDF5_write_int1
module procedure HDF5_write_int2
module procedure HDF5_write_int3
@ -63,6 +63,10 @@ module HDF5_utilities
module procedure HDF5_write_int5
module procedure HDF5_write_int6
module procedure HDF5_write_int7
#else
module procedure HDF5_write_real
module procedure HDF5_write_int
#endif
end interface HDF5_write
!--------------------------------------------------------------------------------------------------
@ -1210,6 +1214,7 @@ subroutine HDF5_read_int7(dataset,loc_id,datasetName,parallel)
end subroutine HDF5_read_int7
#if defined(__GFORTRAN__)
!--------------------------------------------------------------------------------------------------
!> @brief write dataset of type real with 1 dimension
@ -1499,6 +1504,71 @@ subroutine HDF5_write_real7(dataset,loc_id,datasetName,parallel)
end subroutine HDF5_write_real7
#else
!--------------------------------------------------------------------------------------------------
!> @brief write dataset of type real with 1-7 dimension
!--------------------------------------------------------------------------------------------------
subroutine HDF5_write_real(dataset,loc_id,datasetName,parallel)
real(pReal), intent(in), dimension(..) :: dataset !< data written to file
integer(HID_T), intent(in) :: loc_id !< file or group handle
character(len=*), intent(in) :: datasetName !< name of the dataset in the file
logical, intent(in), optional :: parallel !< dataset is distributed over multiple processes
integer :: hdferr
integer(HID_T) :: dset_id, filespace_id, memspace_id, plist_id
integer(HSIZE_T), dimension(rank(dataset)) :: &
myStart, &
myShape, & !< shape of the dataset (this process)
totalShape !< shape of the dataset (all processes)
!---------------------------------------------------------------------------------------------------
! determine shape of dataset
myShape = int(shape(dataset),HSIZE_T)
if (any(myShape(1:size(myShape)-1) == 0)) return !< empty dataset (last dimension can be empty)
if (present(parallel)) then
call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
else
call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
end if
if (product(totalShape) /= 0) then
select rank(dataset)
rank (1)
call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank (2)
call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank (3)
call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank (4)
call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank (5)
call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank (6)
call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank (7)
call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
end select
if(hdferr < 0) error stop 'HDF5 error'
end if
call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
end subroutine HDF5_write_real
#endif
!--------------------------------------------------------------------------------------------------
!> @brief Write dataset of type string (scalar).
@ -1561,6 +1631,7 @@ subroutine HDF5_write_str(dataset,loc_id,datasetName)
end subroutine HDF5_write_str
#if defined(__GFORTRAN__)
!--------------------------------------------------------------------------------------------------
!> @brief write dataset of type integer with 1 dimension
@ -1849,6 +1920,70 @@ subroutine HDF5_write_int7(dataset,loc_id,datasetName,parallel)
end subroutine HDF5_write_int7
#else
!--------------------------------------------------------------------------------------------------
!> @brief write dataset of type integer with 1-7 dimension
!--------------------------------------------------------------------------------------------------
subroutine HDF5_write_int(dataset,loc_id,datasetName,parallel)
integer, intent(in), dimension(..) :: dataset !< data written to file
integer(HID_T), intent(in) :: loc_id !< file or group handle
character(len=*), intent(in) :: datasetName !< name of the dataset in the file
logical, intent(in), optional :: parallel !< dataset is distributed over multiple processes
integer :: hdferr
integer(HID_T) :: dset_id, filespace_id, memspace_id, plist_id
integer(HSIZE_T), dimension(rank(dataset)) :: &
myStart, &
myShape, & !< shape of the dataset (this process)
totalShape !< shape of the dataset (all processes)
!---------------------------------------------------------------------------------------------------
! determine shape of dataset
myShape = int(shape(dataset),HSIZE_T)
if (any(myShape(1:size(myShape)-1) == 0)) return !< empty dataset (last dimension can be empty)
if (present(parallel)) then
call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
else
call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
end if
if (product(totalShape) /= 0) then
select rank(dataset)
rank(1)
call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank(2)
call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank(3)
call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank(4)
call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank(5)
call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank(6)
call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
rank(7)
call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
end select
if(hdferr < 0) error stop 'HDF5 error'
end if
call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
end subroutine HDF5_write_int
#endif
!--------------------------------------------------------------------------------------------------
!> @brief initialize HDF5 handles, determines global shape and start for parallel read

2
src/IO.f90
View File

@ -428,6 +428,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
msg = 'too many systems requested'
case (146)
msg = 'number of values does not match'
case (147)
msg = 'V_e needs to be symmetric'
case (148)
msg = 'Nconstituents mismatch between homogenization and material'

95
src/DAMASK_Marc.f90 → src/Marc/DAMASK_Marc.f90
View File

@ -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 "commercialFEM_fileList.f90"
#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 "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
@ -158,12 +205,12 @@ 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
use OMP_LIB
implicit none
include "omp_lib.h" ! the openMP function library
integer, intent(in) :: & ! according to MSC.Marc 2012 Manual D
ngens, & !< size of stress-strain law
nn, & !< integration point number
@ -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(./Marc/include/creeps,MARC4DAMASK)) ! creeps is needed for timinc (time increment)
#include QUOTE(PASTE(include/concom,MARC4DAMASK)) ! concom is needed for inc, lovl
#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
CPFEM_init_done = .true.
call CPFEM_initAll
if (.not. materialpoint_init_done) then
materialpoint_init_done = .true.
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 discretization_marc
use materialpoint_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 CPFEM_results(inc,cptim)
call discretization_Marc_UpdateNodeAndIpCoords(d_n)
call materialpoint_results(inc,cptim)
inc_written = inc
endif

5
src/Marc/discretization_Marc.f90
View File

@ -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

149
src/element.f90 → src/Marc/element.f90
View File

@ -152,22 +152,14 @@ module element
reshape([&
-2,-3,-1 &
! Note: This fix is for gfortran 9 only. gfortran 8 supports neither, gfortran > 9 both variants
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR1))
#else
],[NIPNEIGHBOR(CELLTYPE(1)),NIP(1)])
#endif
integer, dimension(NIPNEIGHBOR(CELLTYPE(2)),NIP(2)), parameter :: IPNEIGHBOR2 = &
reshape([&
2,-3, 3,-1, &
-2, 1, 3,-1, &
2,-3,-2, 1 &
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR2))
#else
],[NIPNEIGHBOR(CELLTYPE(2)),NIP(2)])
#endif
integer, dimension(NIPNEIGHBOR(CELLTYPE(3)),NIP(3)), parameter :: IPNEIGHBOR3 = &
reshape([&
@ -175,11 +167,7 @@ module element
-2, 1, 4,-1, &
4,-4,-3, 1, &
-2, 3,-3, 2 &
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR3))
#else
],[NIPNEIGHBOR(CELLTYPE(3)),NIP(3)])
#endif
integer, dimension(NIPNEIGHBOR(CELLTYPE(4)),NIP(4)), parameter :: IPNEIGHBOR4 = &
reshape([&
@ -192,20 +180,12 @@ module element
8,-4,-3, 4, &
9, 7,-3, 5, &
-2, 8,-3, 6 &
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR4))
#else
],[NIPNEIGHBOR(CELLTYPE(4)),NIP(4)])
#endif
integer, dimension(NIPNEIGHBOR(CELLTYPE(5)),NIP(5)), parameter :: IPNEIGHBOR5 = &
reshape([&
-1,-2,-3,-4 &
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR5))
#else
],[NIPNEIGHBOR(CELLTYPE(5)),NIP(5)])
#endif
integer, dimension(NIPNEIGHBOR(CELLTYPE(6)),NIP(6)), parameter :: IPNEIGHBOR6 = &
reshape([&
@ -213,11 +193,7 @@ module element
-2, 1, 3,-2, 4,-1, &
2,-4,-3, 1, 4,-1, &
2,-4, 3,-2,-3, 1 &
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR6))
#else
],[NIPNEIGHBOR(CELLTYPE(6)),NIP(6)])
#endif
integer, dimension(NIPNEIGHBOR(CELLTYPE(7)),NIP(7)), parameter :: IPNEIGHBOR7 = &
reshape([&
@ -227,20 +203,12 @@ module element
5,-4, 6,-2,-5, 1, &
-3, 4, 6,-2,-5, 2, &
5,-4,-3, 4,-5, 3 &
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR7))
#else
],[NIPNEIGHBOR(CELLTYPE(7)),NIP(7)])
#endif
integer, dimension(NIPNEIGHBOR(CELLTYPE(8)),NIP(8)), parameter :: IPNEIGHBOR8 = &
reshape([&
-3,-5,-4,-2,-6,-1 &
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR8))
#else
],[NIPNEIGHBOR(CELLTYPE(8)),NIP(8)])
#endif
integer, dimension(NIPNEIGHBOR(CELLTYPE(9)),NIP(9)), parameter :: IPNEIGHBOR9 = &
reshape([&
@ -252,11 +220,7 @@ module element
-3, 5, 8,-2,-6, 2, &
8,-5,-4, 5,-6, 3, &
-3, 7,-4, 6,-6, 4 &
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR9))
#else
],[NIPNEIGHBOR(CELLTYPE(9)),NIP(9)])
#endif
integer, dimension(NIPNEIGHBOR(CELLTYPE(10)),NIP(10)), parameter :: IPNEIGHBOR10 = &
reshape([&
@ -287,11 +251,7 @@ module element
26,-5,-4,22,-6,16, &
27,25,-4,23,-6,17, &
-3,26,-4,24,-6,18 &
#if !defined(__GFORTRAN__)
],shape(IPNEIGHBOR10))
#else
],[NIPNEIGHBOR(CELLTYPE(10)),NIP(10)])
#endif
integer, dimension(NNODE(1),NCELLNODE(GEOMTYPE(1))), parameter :: CELLNODEPARENTNODEWEIGHTS1 = &
@ -299,11 +259,7 @@ module element
1, 0, 0, &
0, 1, 0, &
0, 0, 1 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS1)) !< 2D 3node 1ip
#else
],[NNODE(1),NCELLNODE(GEOMTYPE(1))])
#endif
integer, dimension(NNODE(2),NCELLNODE(GEOMTYPE(2))), parameter :: CELLNODEPARENTNODEWEIGHTS2 = &
reshape([&
@ -314,11 +270,7 @@ module element
0, 0, 0, 0, 1, 0, &
0, 0, 0, 0, 0, 1, &
1, 1, 1, 2, 2, 2 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS2)) !< 2D 6node 3ip
#else
],[NNODE(2),NCELLNODE(GEOMTYPE(2))])
#endif
integer, dimension(NNODE(3),NCELLNODE(GEOMTYPE(3))), parameter :: CELLNODEPARENTNODEWEIGHTS3 = &
reshape([&
@ -331,11 +283,7 @@ module element
0, 0, 1, 1, &
1, 0, 0, 1, &
1, 1, 1, 1 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS3)) !< 2D 6node 3ip
#else
],[NNODE(3),NCELLNODE(GEOMTYPE(3))])
#endif
integer, dimension(NNODE(4),NCELLNODE(GEOMTYPE(4))), parameter :: CELLNODEPARENTNODEWEIGHTS4 = &
reshape([&
@ -355,11 +303,7 @@ module element
1, 4, 1, 1, 8, 8, 2, 2, &
1, 1, 4, 1, 2, 8, 8, 2, &
1, 1, 1, 4, 2, 2, 8, 8 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS4)) !< 2D 8node 9ip
#else
],[NNODE(4),NCELLNODE(GEOMTYPE(4))])
#endif
integer, dimension(NNODE(5),NCELLNODE(GEOMTYPE(5))), parameter :: CELLNODEPARENTNODEWEIGHTS5 = &
reshape([&
@ -372,11 +316,7 @@ module element
0, 0, 0, 0, 0, 0, 1, 0, &
0, 0, 0, 0, 0, 0, 0, 1, &
1, 1, 1, 1, 2, 2, 2, 2 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS5)) !< 2D 8node 4ip
#else
],[NNODE(5),NCELLNODE(GEOMTYPE(5))])
#endif
integer, dimension(NNODE(6),NcellNode(GEOMTYPE(6))), parameter :: CELLNODEPARENTNODEWEIGHTS6 = &
reshape([&
@ -384,11 +324,7 @@ module element
0, 1, 0, 0, &
0, 0, 1, 0, &
0, 0, 0, 1 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS6)) !< 3D 4node 1ip
#else
],[NNODE(6),NcellNode(GEOMTYPE(6))])
#endif
integer, dimension(NNODE(7),NCELLNODE(GEOMTYPE(7))), parameter :: CELLNODEPARENTNODEWEIGHTS7 = &
reshape([&
@ -407,11 +343,7 @@ module element
0, 1, 1, 1, 0, &
1, 0, 1, 1, 0, &
0, 0, 0, 0, 1 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS7)) !< 3D 5node 4ip
#else
],[NNODE(7),NCELLNODE(GEOMTYPE(7))])
#endif
integer, dimension(NNODE(8),NCELLNODE(GEOMTYPE(8))), parameter :: CELLNODEPARENTNODEWEIGHTS8 = &
reshape([&
@ -430,11 +362,7 @@ module element
0, 1, 1, 1, 0, 2, 0, 0, 2, 2, &
1, 0, 1, 1, 0, 0, 2, 2, 0, 2, &
3, 3, 3, 3, 4, 4, 4, 4, 4, 4 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS8)) !< 3D 10node 4ip
#else
],[NNODE(8),NCELLNODE(GEOMTYPE(8))])
#endif
integer, dimension(NNODE(9),NCELLNODE(GEOMTYPE(9))), parameter :: CELLNODEPARENTNODEWEIGHTS9 = &
reshape([&
@ -459,11 +387,7 @@ module element
1, 0, 1, 1, 0, 1, &
0, 0, 0, 1, 1, 1, &
1, 1, 1, 1, 1, 1 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS9)) !< 3D 6node 6ip
#else
],[NNODE(9),NCELLNODE(GEOMTYPE(9))])
#endif
integer, dimension(NNODE(10),NCELLNODE(GEOMTYPE(10))), parameter :: CELLNODEPARENTNODEWEIGHTS10 = &
reshape([&
@ -475,11 +399,7 @@ module element
0, 0, 0, 0, 0, 1, 0, 0, &
0, 0, 0, 0, 0, 0, 1, 0, &
0, 0, 0, 0, 0, 0, 0, 1 &
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS10)) !< 3D 8node 1ip
#else
],[NNODE(10),NCELLNODE(GEOMTYPE(10))])
#endif
integer, dimension(NNODE(11),NCELLNODE(GEOMTYPE(11))), parameter :: CELLNODEPARENTNODEWEIGHTS11 = &
reshape([&
@ -510,11 +430,7 @@ module element
1, 0, 0, 1, 1, 0, 0, 1, & ! 25
0, 0, 0, 0, 1, 1, 1, 1, & !
1, 1, 1, 1, 1, 1, 1, 1 & !
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS11)) !< 3D 8node 8ip
#else
],[NNODE(11),NCELLNODE(GEOMTYPE(11))])
#endif
integer, dimension(NNODE(12),NCELLNODE(GEOMTYPE(12))), parameter :: CELLNODEPARENTNODEWEIGHTS12 = &
reshape([&
@ -545,11 +461,7 @@ module element
1, 0, 0, 1, 1, 0, 0, 1, 0, 0, 0, 2, 0, 0, 0, 2, 2, 0, 0, 2, & ! 25
0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 2, 2, 2, 2, 0, 0, 0, 0, & !
3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4 & !
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS12)) !< 3D 20node 8ip
#else
],[NNODE(12),NCELLNODE(GEOMTYPE(12))])
#endif
integer, dimension(NNODE(13),NCELLNODE(GEOMTYPE(13))), parameter :: CELLNODEPARENTNODEWEIGHTS13 = &
reshape([&
@ -617,32 +529,20 @@ module element
4, 8, 4, 3, 8,24, 8, 4, 12,12, 4, 4, 32,32,12,12, 12,32,12, 4, & !
3, 4, 8, 4, 4, 8,24, 8, 4,12,12, 4, 12,32,32,12, 4,12,32,12, & !
4, 3, 4, 8, 8, 4, 8,24, 4, 4,12,12, 12,12,32,32, 12, 4,12,32 & !
#if !defined(__GFORTRAN__)
],shape(CELLNODEPARENTNODEWEIGHTS13)) !< 3D 20node 27ip
#else
],[NNODE(13),NCELLNODE(GEOMTYPE(13))])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(1)),NIP(1)), parameter :: CELL1 = &
reshape([&
1,2,3 &
#if !defined(__GFORTRAN__)
],shape(CELL1))
#else
],[NCELLNODEPERCELL(CELLTYPE(1)),NIP(1)])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(2)),NIP(2)), parameter :: CELL2 = &
reshape([&
1, 4, 7, 6, &
2, 5, 7, 4, &
3, 6, 7, 5 &
#if !defined(__GFORTRAN__)
],shape(CELL2))
#else
],[NCELLNODEPERCELL(CELLTYPE(2)),NIP(2)])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(3)),NIP(3)), parameter :: CELL3 = &
reshape([&
@ -650,11 +550,7 @@ module element
5, 2, 6, 9, &
8, 9, 7, 4, &
9, 6, 3, 7 &
#if !defined(__GFORTRAN__)
],shape(CELL3))
#else
],[NCELLNODEPERCELL(CELLTYPE(3)),NIP(3)])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(4)),NIP(4)), parameter :: CELL4 = &
reshape([&
@ -667,20 +563,12 @@ module element
11,16,10, 4, &
16,15, 9,10, &
15, 8, 3, 9 &
#if !defined(__GFORTRAN__)
],shape(CELL4))
#else
],[NCELLNODEPERCELL(CELLTYPE(4)),NIP(4)])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(5)),NIP(5)), parameter :: CELL5 = &
reshape([&
1, 2, 3, 4 &
#if !defined(__GFORTRAN__)
],shape(CELL5))
#else
],[NCELLNODEPERCELL(CELLTYPE(5)),NIP(5)])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(6)),NIP(6)), parameter :: CELL6 = &
reshape([&
@ -688,11 +576,7 @@ module element
5, 2, 6,11,12, 9,13,15, &
7,11, 6, 3,14,15,13,10, &
8,12,15,14, 4, 9,13,10 &
#if !defined(__GFORTRAN__)
],shape(CELL6))
#else
],[NCELLNODEPERCELL(CELLTYPE(6)),NIP(6)])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(7)),NIP(7)), parameter :: CELL7 = &
reshape([&
@ -702,20 +586,12 @@ module element
10,17,21,19, 4,13,20,15, &
17,11,18,21,13, 5,14,20, &
19,21,18,12,15,20,14, 6 &
#if !defined(__GFORTRAN__)
],shape(CELL7))
#else
],[NCELLNODEPERCELL(CELLTYPE(7)),NIP(7)])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(8)),NIP(8)), parameter :: CELL8 = &
reshape([&
1, 2, 3, 4, 5, 6, 7, 8 &
#if !defined(__GFORTRAN__)
],shape(CELL8))
#else
],[NCELLNODEPERCELL(CELLTYPE(8)),NIP(8)])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(9)),NIP(9)), parameter :: CELL9 = &
reshape([&
@ -727,11 +603,7 @@ module element
22,18,23,27,13, 6,14,26, &
25,27,24,20,16,26,15, 8, &
27,23,19,24,26,14, 7,15 &
#if !defined(__GFORTRAN__)
],shape(CELL9))
#else
],[NCELLNODEPERCELL(CELLTYPE(9)),NIP(9)])
#endif
integer, dimension(NCELLNODEPERCELL(CELLTYPE(10)),NIP(10)), parameter :: CELL10 = &
reshape([&
@ -762,11 +634,7 @@ module element
51,64,50,24,31,56,30, 8, &
64,63,49,50,56,55,29,30, &
63,48,23,49,55,28, 7,29 &
#if !defined(__GFORTRAN__)
],shape(CELL10))
#else
],[NCELLNODEPERCELL(CELLTYPE(10)),NIP(10)])
#endif
integer, dimension(NCELLNODEPERCELLFACE(1),NIPNEIGHBOR(1)), parameter :: CELLFACE1 = &
@ -774,11 +642,7 @@ module element
2,3, &
3,1, &
1,2 &
#if !defined(__GFORTRAN__)
],shape(CELLFACE1)) !< 2D 3node, VTK_TRIANGLE (5)
#else
],[NCELLNODEPERCELLFACE(1),NIPNEIGHBOR(1)])
#endif
integer, dimension(NCELLNODEPERCELLFACE(2),NIPNEIGHBOR(2)), parameter :: CELLFACE2 = &
reshape([&
@ -786,11 +650,7 @@ module element
4,1, &
3,4, &
1,2 &
#if !defined(__GFORTRAN__)
],shape(CELLFACE2)) !< 2D 4node, VTK_QUAD (9)
#else
],[NCELLNODEPERCELLFACE(2),NIPNEIGHBOR(2)])
#endif
integer, dimension(NCELLNODEPERCELLFACE(3),NIPNEIGHBOR(3)), parameter :: CELLFACE3 = &
reshape([&
@ -798,11 +658,7 @@ module element
1,2,4, &
2,3,4, &
1,4,3 &
#if !defined(__GFORTRAN__)
],shape(CELLFACE3)) !< 3D 4node, VTK_TETRA (10)
#else
],[NCELLNODEPERCELLFACE(3),NIPNEIGHBOR(3)])
#endif
integer, dimension(NCELLNODEPERCELLFACE(4),NIPNEIGHBOR(4)), parameter :: CELLFACE4 = &
reshape([&
@ -812,12 +668,7 @@ module element
1,2,6,5, &
5,6,7,8, &
1,4,3,2 &
#if !defined(__GFORTRAN__)
],shape(CELLFACE4)) !< 3D 8node, VTK_HEXAHEDRON (12)
#else
],[NCELLNODEPERCELLFACE(4),NIPNEIGHBOR(4)])
#endif
contains

464
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! common block definition file taken from respective MSC.Marc release and reformated to free format
!***********************************************************************
!
! File: concom.cmn
!
! MSC.Marc include file
!
integer &
iacous, iasmbl, iautth, ibear, icompl, iconj, icreep, ideva, idyn, idynt,&
ielas, ielcma, ielect, iform, ifour, iharm, ihcps, iheat, iheatt, ihresp,&
ijoule, ilem, ilnmom, iloren, inc, incext, incsub, ipass, iplres, ipois,&
ipoist, irpflo, ismall, ismalt, isoil, ispect, ispnow, istore, iswep, ithcrp,&
itherm, iupblg, iupdat, jacflg, jel, jparks, largst, lfond, loadup, loaduq,&
lodcor, lovl, lsub, magnet, ncycle, newtnt, newton, noshr, linear, ivscpl,&
icrpim, iradrt, ipshft, itshr, iangin, iupmdr, iconjf, jincfl, jpermg, jhour,&
isolvr, jritz, jtable, jshell, jdoubl, jform, jcentr, imini, kautth, iautof,&
ibukty, iassum, icnstd, icnstt, kmakmas, imethvp, iradrte, iradrtp, iupdate, iupdatp,&
ncycnt, marmen , idynme, ihavca, ispf, kmini, imixex, largtt, kdoela, iautofg,&
ipshftp, idntrc, ipore, jtablm, jtablc, isnecma, itrnspo, imsdif, jtrnspo, mcnear,&
imech, imecht, ielcmat, ielectt, magnett, imsdift, noplas, jtabls, jactch, jtablth,&
kgmsto , jpzo, ifricsh, iremkin, iremfor, ishearp, jspf, machining, jlshell, icompsol,&
iupblgfo, jcondir, nstcrp, nactive, ipassref, nstspnt, ibeart, icheckmpc, noline, icuring,&
ishrink, ioffsflg, isetoff, ioffsetm,iharmt, inc_incdat, iautspc, ibrake, icbush, istream_input,&
iprsinp, ivlsinp, ifirst_time,ipin_m, jgnstr_glb, imarc_return,iqvcinp, nqvceid, istpnx, imicro1,&
iaxisymm, jbreakglue,iglstif, jfastasm,iwear, iwearcf, imixmeth, ielcmadyn, idinout, igena_meth,&
magf_meth, non_assumed, iredoboudry, ioffsz0,icomplt, mesh_dual, iactrp, mgnewton, iusedens,igsigd0,&
iaem, icosim, inodels, nlharm, iampini, iphasetr, inonlcl, inonlct, iforminp,ispecerror,&
icsprg, imol, imolt, idatafit,iharmpar, inclcase, imultifreq,init_elas, ifatig, iftgmat,&
nchybrid, ibuckle
dimension :: ideva(60)
integer num_concom
parameter(num_concom=262)
common/marc_concom/&
iacous, iasmbl, iautth, ibear, icompl, iconj, icreep, ideva, idyn, idynt,&
ielas, ielcma, ielect, iform, ifour, iharm, ihcps, iheat, iheatt, ihresp,&
ijoule, ilem, ilnmom, iloren, inc, incext, incsub, ipass, iplres, ipois,&
ipoist, irpflo, ismall, ismalt, isoil, ispect, ispnow, istore, iswep, ithcrp,&
itherm, iupblg, iupdat, jacflg, jel, jparks, largst, lfond, loadup, loaduq,&
lodcor, lovl, lsub, magnet, ncycle, newtnt, newton, noshr, linear, ivscpl,&
icrpim, iradrt, ipshft, itshr, iangin, iupmdr, iconjf, jincfl, jpermg, jhour,&
isolvr, jritz, jtable, jshell, jdoubl, jform, jcentr, imini, kautth, iautof,&
ibukty, iassum, icnstd, icnstt, kmakmas, imethvp, iradrte, iradrtp, iupdate, iupdatp,&
ncycnt, marmen, idynme, ihavca, ispf, kmini, imixex, largtt, kdoela, iautofg,&
ipshftp, idntrc, ipore, jtablm, jtablc, isnecma, itrnspo, imsdif, jtrnspo, mcnear,&
imech, imecht, ielcmat, ielectt, magnett, imsdift, noplas, jtabls, jactch, jtablth,&
kgmsto , jpzo, ifricsh, iremkin, iremfor, ishearp, jspf, machining, jlshell, icompsol,&
iupblgfo, jcondir, nstcrp, nactive, ipassref, nstspnt, ibeart, icheckmpc, noline, icuring,&
ishrink, ioffsflg, isetoff, ioffsetm,iharmt, inc_incdat, iautspc, ibrake, icbush, istream_input,&
iprsinp, ivlsinp, ifirst_time,ipin_m, jgnstr_glb, imarc_return,iqvcinp, nqvceid, istpnx, imicro1,&
iaxisymm, jbreakglue,iglstif, jfastasm,iwear, iwearcf, imixmeth, ielcmadyn, idinout, igena_meth,&
magf_meth, non_assumed, iredoboudry, ioffsz0,icomplt, mesh_dual, iactrp, mgnewton, iusedens,igsigd0,&
iaem, icosim, inodels, nlharm, iampini, iphasetr, inonlcl, inonlct, iforminp,ispecerror,&
icsprg, imol, imolt, idatafit,iharmpar, inclcase, imultifreq,init_elas, ifatig, iftgmat,&
nchybrid, ibuckle
!
! comments of variables:
!
! iacous Control flag for acoustic analysis. Input data.
! iacous=1 modal acoustic analysis.
! iacous=2 harmonic acoustic-structural analysis.
! iasmbl Control flag to indicate that operator matrix should be
! recalculated.
! iautth Control flag for AUTO THERM option.
! ibear Control flag for bearing analysis. Input data.
! icompl Control variable to indicate that a complex analysis is
! being performed. Either a Harmonic analysis with damping,
! or a harmonic electro-magnetic analysis. Input data.
! iconj Flag for EBE conjugate gradient solver (=solver 1, retired)
! Also used for VKI iterative solver.
! icreep Control flag for creep analysis. Input data.
! ideva(60) - debug print out flag
! 1 print element stiffness matrices, mass matrix
! 2 output matrices used in tying
! 3 force the solution of a nonpositive definite matrix
! 4 print info of connections to each node
! 5 info of gap convergence, internal heat generated, contact
! touching and separation
! 6 nodal value array during rezoning
! 7 tying info in CONRAD GAP option, fluid element numbers in
! CHANNEL option
! 8 output incremental displacements in local coord. system
! 9 latent heat output
! 10 stress-strain in local coord. system
! 11 additional info on interlaminar stress
! 12 output right hand side and solution vector
! 13 info of CPU resources used and memory available on NT
! 14 info of mesh adaption process, 2D outline information
! info of penetration checking for remeshing
! save .fem files after afmesh3d meshing
! print local adaptivity info
! 15 surface energy balance flag
! 16 print info regarding pyrolysis
! 17 print info of "streamline topology"
! 18 print mesh data changes after remeshing
! 19 print material flow stress data read in from *.mat file
! if unit flag is on, print out flow stress after conversion
! 20 print information on table input
! 21 print out information regarding kinematic boundary conditions
! 22 print out information regarding dist loads, point loads, film
! and foundations
! 23 print out information about automatic domain decomposition
! 24 print out iteration information in SuperForm status report file
! 25 print out information for ablation
! 26 print out information for films - Table input
! 27 print out the tying forces
! 28 print out for CASI solver, convection,
! 29 DDM single file debug printout
! 30 print out cavity debug info
! 31 print out welding related info
! 32 prints categorized DDM memory usage
! 33 print out the cutting info regarding machining feature
! 34 print out the list of quantities which can be defined via a table
! and for each quantity the supported independent variables
! 35 print out detailed coupling region info
! 36 print out solver debug info level 1 (Least Detailed)
! 37 print out solver debug info level 1 (Medium Detailed)
! 38 print out solver debug info level 1 (Very Detailed)
! 39 print detailed memory allocation info
! 40 print out marc-adams debug info
! 41 output rezone mapping post file for debugging
! 42 output post file after calling oprofos() for debugging
! 43 debug printout for vcct
! 44 debug printout for progressive failure
! 45 print out automatically generated midside node coordinates (arecrd)
! 46 print out message about routine and location, where the ibort is raised (ibort_inc)
! 47 print out summary message of element variables on a
! group-basis after all the automatic changes have been
! made (em_ellibp)
! 48 Automatically generate check results based on max and min vals.
! These vals are stored in the checkr file, which is inserted
! into the *dat file by the generate_check_results script from /marc/tools
! 49 Automatically generate check results based on the real calculated values
! at the sppecified check result locations.
! These vals are stored in the checkr file, which is inserted
! into the *dat file by the update_check_results script from /marc/tools
! 50 generate a file containing the resistance or capacity matrix;
! this file can be used to compare results with a reference file
! 51 print out detailed information for segment-to-segment contact
! 52 print out detailed relative displacement information
! for uniaxial sliding contact
! 53 print out detailed sliding direction information for
! uniaxial sliding contact
! 54 print out detailed information for edges attached to a curve
! 55 print information related to viscoelasticity calculations
! 56 print out detailed information for element coloring for multithreading
! 57 print out extra overheads due to multi-threading.
! These overhead includes (i) time and (ii) memory.
! The memory report will be summed over all the children.
! 58 debug output for ELSTO usage
! 59 print out contact body forces and nodes in contact
!
! idyn Control flag for dynamics. Input data.
! 1 = eigenvalue extraction and / or modal superposition
! 2 = Newmark Beta and Single Step Houbolt (ssh with idynme=1)
! 3 = Houbolt
! 4 = Central difference
! 5 = Newer central difference
! idynt Copy of idyn at begining of increment
! ielas Control flag for ELASTIC analysis. Input data.
! Set by user or automatically turned on by Fourier option.
! Implies that each load case is treated separately.
! In Adaptive meshing analysis , forces re-analysis until
! convergence obtained.
! Also seriously misused to indicate no convergence.
! = 1 elastic option with fourier analysis
! = 2 elastic option without fourier analysis
! =-1 no convergence in recycles or max # increments reached
! Set to 1 if ELASTIC or SUBSTRUC parameter cards are used,
! or if fourier option is used.
! Then set to 2 if not fourier analysis.
! ielcma Control flag for electromagnetic analysis. Input data.
! ielcma = 1 Harmonic formulation
! ielcma = 2 Transient formulation
! ielect Control flag for electrostatic option. Input data.
! iform Control flag indicating that contact will be performed.
! ifour Control flag for Fourier analysis.
! 0 = Odd and even terms.
! 1 = symmetric (cosine) terms
! 2 = antisymmetric (sine) terms.
! iharm Control flag to indicate that a harmonic analysis will
! be performed. May change between passes.
! ihcps Control flag for coupled thermal - stress analysis.
! iheat Control flag for heat transfer analysis. Input data.
! iheatt Permanent control flag for heat transfer analysis.
! Note in coupled analysis iheatt will remain as one,
! but iheat will be zero in stress pass.
! ihresp Control flag to indicate to perform a harmonic subincrement.
! ijoule Control flag for Joule heating.
! ilem Control flag to determin which vector is to be transformed.
! Control flag to see where one is:
! ilem = 1 - elem.f
! ilem = 2 - initst.f
! ilem = 3 - pressr.f
! ilem = 3 - fstif.f
! ilem = 4 - jflux.f
! ilem = 4 - strass.f
! ilem = 5 - mass.f
! ilem = 5 - osolty.f
! ilnmom Control flag for soil - pore pressure calculation. Input data.
! ilnmom = 0 - perform only pore pressure calculation.
! = 1 - couples pore pressure - displacement analysis
! iloren Control flag for DeLorenzi J-Integral evaluation. Input data.
! inc Increment number.
! incext Control flag indicating that currently working on a
! subincrement.
! Could be due to harmonics , damping component (bearing),
! stiffness component (bearing), auto therm creep or
! old viscoplaticity
! incsub Sub-increment number.
! inonlcl control flag for nonlocal pass
! inonlct permanent control flag for nonlocal pass
! ipass Control flag for which part of coupled analysis.
! ipass = -1 - reset to base values
! ipass = 0 - do nothing
! ipass = 1 - stress part
! ipass = 2 - heat transfer part
! 3 - fluid pass
! 4 - joule heating pass
! 5 - pore pressure pass
! 6 - electrostatic pass
! 7 - magnetostatic pass
! 8 - electromagnetic pass
! 9 - diffusion pass
! ipass = 10 - nonlocal part
! iplres Flag indicating that either second matrix is stored.
! dynamic analysis - mass matrix
! heat transfer - specific heat matrix
! buckle - initial stress stiffness
! ipois Control flag indicating Poisson type analysis
! ipois = 1 for heat transfer
! = 1 for heat transfer part of coupled
! = 1 for bearing
! = 1 for electrostatic
! = 1 for magnetostatic
! = 1 for nonlocal part
! ipoist Permanent copy of ipois. In coupled analysis , ipois = 0
! in stress portion, yet ipoist will still =1.
! irpflo global flag for rigid plastic flow analysis
! = 1 eularian formulation
! = 2 regular formulation; rigid material present in the analysis
! ismall control flag to indicate small displacement analysis. input data.
! ismall = 0 - large disp included.
! ismall = 1 - small displacement.
! the flag is changing between passes.
! ismalt permanent copy of ismall . in heat transfer portion of
! coupled analysis ismall =0 , but ismalt remains the same.
! isoil control flag indicating that soil / pore pressure
! calculation . input data.
! ispect control flag for response spectrum calculation. input data.
! ispnow control flag to indicate to perform a spectrum response
! calculation now.
! istore store stresses flag.
! istore = 0 in elem.f and if first pass of creep
! convergence checking in ogetst.f
! or harmonic analysis or thruc.f if not
! converged.
! iswep control flag for eigenvalue analysis.
! iswep=1 - go do extraction process
! ithcrp control flag for auto therm creep option. input data.
! itherm control flag for either temperature dependent material
! properties and/or thermal loads.
! iupblg control flag for follower force option. input data.
! iupdat control flag for update lagrange option for current element.
! jacflg control flag for lanczos iteration method. input data.
! jel control flag indicating that total load applied in
! increment, ignore previous solution.
! jel = 1 in increment 0
! = 1 if elastic or fourier
! = 1 in subincrements with elastic and adaptive
! jparks control flag for j integral by parks method. input data.
! largst control flag for finite strain plasticity. input data.
! lfond control variable that indicates if doing elastic
! foundation or film calculation. influences whether
! this is volumetric or surface integration.
! loadup control flag that indicates that nonlinearity occurred
! during previous increment.
! loaduq control flag that indicates that nonlinearity occurred.
! lodcor control flag for switching on the residual load correction.
! notice in input stage lodcor=0 means no loadcor,
! after omarc lodcor=1 means no loadcor
! lovl control flag for determining which "overlay" is to
! be called from ellib.
! lovl = 1 omarc
! = 2 oaread
! = 3 opress
! = 4 oasemb
! = 5 osolty
! = 6 ogetst
! = 7 oscinc
! = 8 odynam
! = 9 opmesh
! = 10 omesh2
! = 11 osetz
! = 12 oass
! = 13 oincdt
! = 14 oasmas
! = 15 ofluas
! = 16 ofluso
! = 17 oshtra
! = 18 ocass
! = 19 osoltc
! = 20 orezon
! = 21 otest
! = 22 oeigen
! lsub control variable to determine which part of element
! assembly function is being done.
! lsub = 1 - no longer used
! = 2 - beta*
! = 3 - cons*
! = 4 - ldef*
! = 5 - posw*
! = 6 - theta*
! = 7 - tmarx*
! = 8 - geom*
! magnet control flag for magnetostatic analysis. input data.
! ncycle cycle number. accumulated in osolty.f
! note first time through oasemb.f , ncycle = 0.
! newtnt control flag for permanent copy of newton.
! newton iteration type. input data.
! newton : = 1 full newton raphson
! 2 modified newton raphson
! 3 newton raphson with strain correct.
! 4 direct substitution
! 5 direct substitution followed by n.r.
! 6 direct substitution with line search
! 7 full newton raphson with secant initial stress
! 8 secant method
! 9 full newton raphson with line search
! noshr control flag for calculation interlaminar shears for
! elements 22,45, and 75. input data.
!ees
!
! jactch = 1 or 2 if elements are activated or deactivated
! = 3 if elements are adaptively remeshed or rezoned
! = 0 normally / reset to 0 when assembly is done
! ifricsh = 0 call to fricsh in otest not needed
! = 1 call to fricsh (nodal friction) in otest needed
! iremkin = 0 remove deactivated kinematic boundary conditions
! immediately - only in new input format (this is default)
! = 1 remove deactivated kinematic boundary conditions
! gradually - only in new input format
! iremfor = 0 remove force boundary conditions immediately -
! only in new input format (this is default)
! = 1 remove force boundary conditions gradually -
! only in new input format (this is default)
! ishearp set to 1 if shear panel elements are present in the model
!
! jspf = 0 not in spf loadcase
! > 0 in spf loadcase (jspf=1 during first increment)
! machining = 1 if the metal cutting feature is used, for memory allocation purpose
! = 0 (default) if no metal cutting feature required
!
! jlshell = 1 if there is a shell element in the mesh
! icompsol = 1 if there is a composite solid element in the mesh
! iupblgfo = 1 if follower force for point loads
! jcondir = 1 if contact priority option is used
! nstcrp = 0 (default) steady state creep flag (undocumented feature.
! if not 0, turns off special ncycle = 0 code in radial.f)
! nactive = number of active passes, if =1 then it's not a coupled analysis
! ipassref = reference ipass, if not in a multiphysics pass ipass=ipassref
! icheckmpc = value of mpc-check parameter option
! noline = set to 1 in osolty if no line seacrh should be done in ogetst
! icuring = set to 1 if the curing is included for the heat transfer analysis.
! ishrink = set to 1 if shrinkage strain is included for mechancial analysis.
! ioffsflg = 1 for small displacement beam/shell offsets
! = 2 for large displacement beam/shell offsets
! isetoff = 0 - do not apply beam/shell offsets
! = 1 - apply beam/shell offsets
! ioffsetm = min. value of offset flag
! iharmt = 1 global flag if a coupled analysis contains an harmonic pass
! inc_incdat = flag to record increment number of a new loadcase in incdat.f
! iautspc = flag for AutoSPC option
! ibrake = brake squeal in this increment
! icbush = set to 1 if cbush elements present in model
! istream_input = set to 1 for streaming input calling Marc as library
! iprsinp = set to 1 if pressure input, introduced so other variables
! such as h could be a function of pressure
! ivlsinp = set to 1 if velocity input, introduced so other variables
! such as h could be a function of velocity
! ipin_m = # of beam element with PIN flag
! jgnstr_glb = global control over pre or fast integrated composite shells
! imarc_return = Marc return flag for streaming input control
! iqvcimp = if non-zero, then the number of QVECT boundary conditions
! nqvceid = number of QVECT boundary conditions, where emisivity/absorbtion id entered
! istpnx = 1 if to stop at end of increment
! imicro1 = 1 if micro1 interface is used
! iaxisymm = set to 1 if axisymmetric analysis
! jbreakglue = set to 1 if breaking glued option is used
! iglstif = 1 if ddm and global stiffness matrix formed (sgi solver 6 or solver9)
! jfastasm = 1 do fast assembly using SuperForm code
! iwear = set to 1 if wear model, set to 2 if wear model and coordinates updated
! iwearcf = set to 1 to store nodal coefficient of friction for wear calculation
! imixmeth = set=1 then use nonlinear mixture material - allocate memory
! ielcmadyn = flag for magnetodynamics
! 0 - electromagnetics using newmark beta
! 1 - transient magnetics using backward euler
! idinout = flag to control if inside out elements should be deactivated
! igena_meth = 0 - generalized alpha parameters depend on whether or not contact
! is flagged (dynamic,7)
! 10 - generalized alpha parameters are optimized for a contact
! analysis (dynamic,8)
! 11 - generalized alpha parameters are optimized for an analysis
! without contact (dynamic,8)
! magf_meth = - Method to compute force in magnetostatic - structural
! = 1 - Virtual work method based on finite difference for the force computation
! = 2 - Maxwell stress tensor
! = 3 - Virtual work method based on local derivative for the force computation
! non_assumed = 1 no assumed strain formulation (forced)
! iredoboudry set to 1 if contact boundary needs to be recalculated
! ioffsz0 = 1 if composite are used with reference position.ne.0
! icomplt = 1 global flag if a coupled analysis contains an complex pass
! mesh_dual = 1 two independent meshes are used in magnetodynamic/thermal/structural
! one for magnetodynamic and the other for the remaining passes
! iactrp = 1 in an analysis with global remeshing, include inactive
! rigid bodies on post file
! mgnewton = 1 Use full Newton Raphson iteration for magnetostatic pass
!
! iusedens > 0 if mass density is used in the analysis (dynamics, mass dependent loading)
! igsigd0 = 1 set varselem(igsigd) to zero in next oasemb
! iaem = 1 if marc is called from aem (0 - off - default)
! icosim = 1 if marc is used in co-simulation analysis with ADAMS using the CosimEngine
! = 2 if marc is used in co-simulation analysis with ADAMS using the ACSI interface
! = 3 if marc is used in co-simulation analysis with scFLOW using the CosimEngine
! = 4 if marc is used in co-simulation analysis with scFLOW and ADAMS using the CosimEngine
! inodels = 1 nodal integration elements 239/240/241 present
! nlharm = 0 harmonic subincrements are linear
! = 1 harmonic subincrements are nonlinear
! iampini = 0 amplitude of previous harmonic subinc is initial estimate (default)
! = 1 zero amplitude is initial estimate
! iphasetr = 1 phase transformation material model is used
! iforminp flag indicating that contact is switched on via the CONTACT
! option in the input file (as opposed to the case that contact
! is switched on internally due to cyclic symmetry or model
! section creation)
! ispecerror = a+10*b (only for spectrum response analysis with missing mass option)
! a=0 or a=1 (modal shape with non-zero shift)
! b=0 or b=1 (recover with new assembly of stiffness matrix)
! icsprg = set to 1 if spring elements present in model
! imol Control flag for molecualr diffusion pass
! imolt Permanent control flag for molecualr diffusion pass
! Note in coupled analysis imolt will remain as one,
! but imol will be zero in stress pass or thermal pass.
! idatafit = run Marc to fit parameters
! iharmpar = 1 if harmonic parameter option is used
! inclcase load case increment use for cyclic plasticity data fitting
! imultifreq flag to indicate how many harmonic magnetodynamic passes are computed in coupled
! magnetodynamic/thermal(/structural) analyses.
! 0 or 1 one pass 2 two passes 3 or more is not supported
! init_elas use elastic stress-strain law as the material tangent for
! the first cycle of an increment
! ifatig packed integer telling which fatigue mode is active
! 1 = elastomer
! 10 = stress-life
! 100 = strain-life
! = 2 strain-life fatigue
! iftgmat = 0 no fatigue material properties in the dat file
! = 1 fatigue material properties in the dat file
! nchybrid cycle count used for hybrid contact; meant to force an extra iteration
! if the overlap for a node in hybrid contact is too large
! ibuckle buckle parameter option is active
!
!***********************************************************************
!$omp threadprivate(/marc_concom/)
!!

72
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! common block definition file taken from respective MSC.Marc release and reformated to free format
!***********************************************************************
!
! File: creeps.cmn
!
! MSC.Marc include file
!
real(pReal) cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b
integer icfte,icfst,icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,&
icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
real(pReal) time_beg_lcase,time_beg_inc,fractol,time_beg_pst
real(pReal) fraction_donn,timinc_ol2
!
integer num_creepsr,num_creepsi,num_creeps2r
parameter(num_creepsr=7)
parameter(num_creepsi=17)
parameter(num_creeps2r=6)
common/marc_creeps/cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b,icfte,icfst,&
icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
common/marc_creeps2/time_beg_lcase,time_beg_inc,fractol,time_beg_pst,fraction_donn,timinc_ol2
!
! cptim Total time at begining of increment.
! timinc Incremental time for this step.
! icfte Local copy number of slopes of creep strain rate function
! versus temperature. Is -1 if exponent law used.
! icfst Local copy number of slopes of creep strain rate function
! versus equivalent stress. Is -1 if exponent law used.
! icfeq Local copy number of slopes of creep strain rate function
! versus equivalent strain. Is -1 if exponent law used.
! icftm Local copy number of slopes of creep strain rate function
! versus time. Is -1 if exponent law used.
! icetem Element number that needs to be checked for creep convergence
! or, if negative, the number of elements that need to
! be checked. In the latter case the elements to check
! are stored in ielcp.
! mcreep Maximum nuber of iterations for explicit creep.
! jcreep Counter of number of iterations for explicit creep
! procedure. jcreep must be .le. mcreep
! icpa(1-6) Pointer to constants in creep strain rate expression.
! icftmp Pointer to temperature dependent creep strain rate data.
! icfstr Pointer to equivalent stress dependent creep strain rate data.
! icfqcp Pointer to equivalent creep strain dependent creep strain
! rate data.
! icfcpm Pointer to equivalent creep strain rate dependent
! creep strain rate data.
! icrppr Permanent copy of icreep
! icrcha Control flag for creep convergence checking , if set to
! 1 then testing on absolute change in stress and creep
! strain, not relative testing. Input data.
! icpb(1-4) Pointer to storage of material id cross reference numbers.
! iicpmt creep law type ID
! =1 - power law
! =2 - solder
! =3 - steady-creep
! =4 - hyperbolic steady-creep
! iicpa Pointer to table IDs for constants in creep strain rate
! expression
!
!
! time_beg_lcase time at the beginning of the current load case
! time_beg_inc time at the beginning of the current increment
! fractol fraction of loadcase or increment time when we
! consider it to be finished
! time_beg_pst time corresponding to first increment to be
! read in from thermal post file for auto step
!
! timinc_old Time step of the previous increment
!
!***********************************************************************
!!$omp threadprivate(/marc_creeps/)
!!$omp threadprivate(/marc_creeps2/)
!!

132
src/CPFEM.f90 → src/Marc/materialpoint_Marc.f90
View File

@ -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, &
CPFEM_AGERESULTS = 2**1, &
CPFEM_BACKUPJACOBIAN = 2**2, &
CPFEM_RESTOREJACOBIAN = 2**3
materialpoint_CALCRESULTS = 2**0, &
materialpoint_AGERESULTS = 2**1, &
materialpoint_BACKUPJACOBIAN = 2**2, &
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, &
CPFEM_initAll, &
CPFEM_results
materialpoint_general, &
materialpoint_initAll, &
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(CPFEM_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_cs( 6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
allocate(materialpoint_dcsdE( 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)
debugCPFEM%basic = debug_CPFEM%contains('basic')
debugCPFEM%extensive = debug_CPFEM%contains('extensive')
debugCPFEM%selective = debug_CPFEM%contains('selective')
debugCPFEM%element = config_debug%get_asInt('element',defaultVal = 1)
debugCPFEM%ip = config_debug%get_asInt('integrationpoint',defaultVal = 1)
debug_materialpoint => config_debug%get('materialpoint',defaultVal=emptyList)
debugmaterialpoint%basic = debug_materialpoint%contains('basic')
debugmaterialpoint%extensive = debug_materialpoint%contains('extensive')
debugmaterialpoint%selective = debug_materialpoint%contains('selective')
debugmaterialpoint%element = config_debug%get_asInt('element',defaultVal = 1)
debugmaterialpoint%ip = config_debug%get_asInt('integrationpoint',defaultVal = 1)
if(debugCPFEM%basic) then
print'(a32,1x,6(i8,1x))', 'CPFEM_cs: ', shape(CPFEM_cs)
print'(a32,1x,6(i8,1x))', 'CPFEM_dcsdE: ', shape(CPFEM_dcsdE)
print'(a32,1x,6(i8,1x),/)', 'CPFEM_dcsdE_knownGood: ', shape(CPFEM_dcsdE_knownGood)
if(debugmaterialpoint%basic) then
print'(a32,1x,6(i8,1x))', 'materialpoint_cs: ', shape(materialpoint_cs)
print'(a32,1x,6(i8,1x))', 'materialpoint_dcsdE: ', shape(materialpoint_dcsdE)
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) &
CPFEM_dcsde_knownGood = CPFEM_dcsde
if (iand(mode, CPFEM_RESTOREJACOBIAN) /= 0) &
CPFEM_dcsde = CPFEM_dcsde_knownGood
if (iand(mode, materialpoint_BACKUPJACOBIAN) /= 0) &
materialpoint_dcsde_knownGood = materialpoint_dcsde
if (iand(mode, materialpoint_RESTOREJACOBIAN) /= 0) &
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
CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
materialpoint_cs(1:6,ip,elCP) = ODD_STRESS * rnd
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
CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
materialpoint_cs(1:6,ip,elCP) = ODD_STRESS * rnd
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 &
.and. ((debugCPFEM%element == elCP .and. debugCPFEM%ip == ip) .or. .not. debugCPFEM%selective)) then
if (debugmaterialpoint%extensive &
.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)
jacobian = CPFEM_dcsdE(1:6,1:6,ip,elCP)
cauchyStress = materialpoint_cs (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

7
src/YAML_parse.f90
View File

@ -83,7 +83,7 @@ recursive function parse_flow(YAML_flow) result(node)
s, & ! start position of dictionary or list
d ! position of key: value separator (':')
flow_string = trim(adjustl(YAML_flow(:)))
flow_string = trim(adjustl(YAML_flow))
if (len_trim(flow_string) == 0) then
node => emptyDict
return
@ -168,8 +168,11 @@ logical function quotedString(line)
character(len=*), intent(in) :: line
quotedString = .false.
if (len(line) == 0) return
if (scan(line(:1),IO_QUOTES) == 1) then
quotedString = .true.
if(line(len(line):len(line)) /= line(:1)) call IO_error(710,ext_msg=line)
@ -198,7 +201,7 @@ function to_flow(mixed) result(flow)
block
character(len=strlen,kind=c_char), pointer :: s
call c_f_pointer(str_ptr,s)
flow = s
flow = s(:len(s)-1)
end block
call free_C(str_ptr)

19
src/YAML_types.f90
View File

@ -119,7 +119,8 @@ module YAML_types
type, extends(tNode), public :: tList
class(tItem), pointer :: first => NULL()
class(tItem), pointer :: first => NULL(), &
last => NULL()
contains
procedure :: asFormattedString => tList_asFormattedString
@ -144,7 +145,7 @@ module YAML_types
end type tDict
type :: tItem
type, public :: tItem
character(len=:), allocatable :: key
class(tNode), pointer :: node => NULL()
class(tItem), pointer :: next => NULL()
@ -1348,15 +1349,13 @@ subroutine tList_append(self,node)
type(tItem), pointer :: item
if (.not. associated(self%first)) then
allocate(self%first)
item => self%first
allocate(item)
self%first => item
self%last => item
else
item => self%first
do while (associated(item%next))
item => item%next
enddo
allocate(item%next)
item => item%next
allocate(self%last%next)
item => self%last%next
self%last => item
end if
item%node => node

54
src/commercialFEM_fileList.f90
View File

@ -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"

14
src/config.f90
View File

@ -1,8 +1,6 @@
!--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Reads in the material, numerics & debug configuration from their respective file
!> @details Reads the material configuration file, where solverJobName.yaml takes
!! precedence over material.yaml.
!> @brief Read in the configuration of material, numerics, and debug from their respective file
!--------------------------------------------------------------------------------------------------
module config
use IO
@ -28,19 +26,19 @@ contains
!--------------------------------------------------------------------------------------------------
!> @brief Real *.yaml configuration files.
!--------------------------------------------------------------------------------------------------
subroutine config_init
subroutine config_init()
print'(/,1x,a)', '<<<+- config init -+>>>'; flush(IO_STDOUT)
call parse_material
call parse_numerics
call parse_debug
call parse_material()
call parse_numerics()
call parse_debug()
end subroutine config_init
!--------------------------------------------------------------------------------------------------
!> @brief Read material.yaml or <jobname>.yaml.
!> @brief Read material.yaml.
!--------------------------------------------------------------------------------------------------
subroutine parse_material()

35
src/grid/DAMASK_grid.f90
View File

@ -15,11 +15,12 @@ program DAMASK_grid
use prec
use parallelization
use DAMASK_interface
use signals
use CLI
use IO
use config
use math
use CPFEM2
use materialpoint
use material
use spectral_utilities
use grid_mechanical_spectral_basic
@ -116,7 +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'
@ -133,8 +134,8 @@ program DAMASK_grid
if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack')
if (worldrank == 0) then
fileContent = IO_read(interface_loadFile)
fname = interface_loadFile
fileContent = IO_read(CLI_loadFile)
fname = CLI_loadFile
if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
call results_openJobFile(parallel=.false.)
call results_writeDataset_str(fileContent,'setup',fname,'load case definition (grid solver)')
@ -314,7 +315,7 @@ program DAMASK_grid
!--------------------------------------------------------------------------------------------------
! write header of output file
if (worldrank == 0) then
writeHeader: if (interface_restartInc < 1) then
writeHeader: if (CLI_restartInc < 1) then
open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file
else writeHeader
@ -323,10 +324,10 @@ program DAMASK_grid
endif writeHeader
endif
writeUndeformed: if (interface_restartInc < 1) then
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)
@ -347,7 +348,7 @@ program DAMASK_grid
endif
Delta_t = Delta_t * real(subStepFactor,pReal)**real(-cutBackLevel,pReal) ! depending on cut back level, decrease time step
skipping: if (totalIncsCounter <= interface_restartInc) then ! not yet at restart inc?
skipping: if (totalIncsCounter <= CLI_restartInc) then ! not yet at restart inc?
t = t + Delta_t ! just advance time, skip already performed calculation
guess = .true. ! QUESTION:why forced guessing instead of inheriting loadcase preference
else skipping
@ -386,7 +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
@ -448,15 +449,15 @@ program DAMASK_grid
print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' NOT converged'
endif; flush(IO_STDOUT)
call MPI_Allreduce(interface_SIGUSR1,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
call MPI_Allreduce(signals_SIGUSR1,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
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 interface_setSIGUSR1(.false.)
call MPI_Allreduce(interface_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
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)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
if (mod(inc,loadCases(l)%f_restart) == 0 .or. signal) then
do field = 1, nActiveFields
@ -467,10 +468,10 @@ program DAMASK_grid
call grid_thermal_spectral_restartWrite
end select
end do
call CPFEM_restartWrite
call materialpoint_restartWrite
endif
if (signal) call interface_setSIGUSR2(.false.)
call MPI_Allreduce(interface_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
if (signal) call signals_setSIGUSR2(.false.)
call MPI_Allreduce(signals_SIGINT,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
if (signal) exit loadCaseLooping
endif skipping

0
src/VTI.f90 → src/grid/VTI.f90
View File

0
src/base64.f90 → src/grid/base64.f90
View File

8
src/grid/discretization_grid.f90
View File

@ -15,7 +15,7 @@ module discretization_grid
use parallelization
use system_routines
use VTI
use DAMASK_interface
use CLI
use IO
use config
use results
@ -76,14 +76,14 @@ subroutine discretization_grid_init(restart)
if (worldrank == 0) then
fileContent = IO_read(interface_geomFile)
fileContent = IO_read(CLI_geomFile)
call VTI_readCellsSizeOrigin(cells,geomSize,origin,fileContent)
materialAt_global = VTI_readDataset_int(fileContent,'material') + 1
if (any(materialAt_global < 1)) &
call IO_error(180,ext_msg='material ID < 1')
if (size(materialAt_global) /= product(cells)) &
call IO_error(180,ext_msg='mismatch in # of material IDs and cells')
fname = interface_geomFile
fname = CLI_geomFile
if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
call results_openJobFile(parallel=.false.)
call results_writeDataset_str(fileContent,'setup',fname,'geometry definition (grid solver)')
@ -329,7 +329,7 @@ function discretization_grid_getInitialCondition(label) result(ic)
displs, sendcounts
if (worldrank == 0) then
ic_global = VTI_readDataset_real(IO_read(interface_geomFile),label)
ic_global = VTI_readDataset_real(IO_read(CLI_geomFile),label)
else
allocate(ic_global(0)) ! needed for IntelMPI
endif

12
src/grid/grid_mech_FEM.f90
View File

@ -15,7 +15,7 @@ module grid_mechanical_FEM
use prec
use parallelization
use DAMASK_interface
use CLI
use IO
use HDF5
use HDF5_utilities
@ -231,8 +231,8 @@ subroutine grid_mechanical_FEM_init
!--------------------------------------------------------------------------------------------------
! init fields
restartRead: if (interface_restartInc > 0) then
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
restartRead: if (CLI_restartInc > 0) then
print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')
@ -254,7 +254,7 @@ subroutine grid_mechanical_FEM_init
call HDF5_read(u_current,groupHandle,'u')
call HDF5_read(u_lastInc,groupHandle,'u_lastInc')
elseif (interface_restartInc == 0) then restartRead
elseif (CLI_restartInc == 0) then restartRead
F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3) ! initialize to identity
F = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3)
endif restartRead
@ -269,8 +269,8 @@ subroutine grid_mechanical_FEM_init
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
CHKERRQ(err_PETSc)
restartRead2: if (interface_restartInc > 0) then
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
restartRead2: if (CLI_restartInc > 0) then
print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'

12
src/grid/grid_mech_spectral_basic.f90
View File

@ -15,7 +15,7 @@ module grid_mechanical_spectral_basic
use prec
use parallelization
use DAMASK_interface
use CLI
use IO
use HDF5
use HDF5_utilities
@ -201,8 +201,8 @@ subroutine grid_mechanical_spectral_basic_init
call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc) ! places pointer on PETSc data
CHKERRQ(err_PETSc)
restartRead: if (interface_restartInc > 0) then
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
restartRead: if (CLI_restartInc > 0) then
print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')
@ -222,7 +222,7 @@ subroutine grid_mechanical_spectral_basic_init
call HDF5_read(F,groupHandle,'F')
call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
elseif (interface_restartInc == 0) then restartRead
elseif (CLI_restartInc == 0) then restartRead
F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3) ! initialize to identity
F = reshape(F_lastInc,[9,cells(1),cells(2),cells3])
end if restartRead
@ -235,8 +235,8 @@ subroutine grid_mechanical_spectral_basic_init
call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc) ! deassociate pointer
CHKERRQ(err_PETSc)
restartRead2: if (interface_restartInc > 0) then
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
restartRead2: if (CLI_restartInc > 0) then
print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'

12
src/grid/grid_mech_spectral_polarisation.f90
View File

@ -15,7 +15,7 @@ module grid_mechanical_spectral_polarisation
use prec
use parallelization
use DAMASK_interface
use CLI
use IO
use HDF5
use HDF5_utilities
@ -223,8 +223,8 @@ subroutine grid_mechanical_spectral_polarisation_init
F => FandF_tau(0: 8,:,:,:)
F_tau => FandF_tau(9:17,:,:,:)
restartRead: if (interface_restartInc > 0) then
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
restartRead: if (CLI_restartInc > 0) then
print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')
@ -246,7 +246,7 @@ subroutine grid_mechanical_spectral_polarisation_init
call HDF5_read(F_tau,groupHandle,'F_tau')
call HDF5_read(F_tau_lastInc,groupHandle,'F_tau_lastInc')
elseif (interface_restartInc == 0) then restartRead
elseif (CLI_restartInc == 0) then restartRead
F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3) ! initialize to identity
F = reshape(F_lastInc,[9,cells(1),cells(2),cells3])
F_tau = 2.0_pReal*F
@ -261,8 +261,8 @@ subroutine grid_mechanical_spectral_polarisation_init
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc) ! deassociate pointer
CHKERRQ(err_PETSc)
restartRead2: if (interface_restartInc > 0) then
print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
restartRead2: if (CLI_restartInc > 0) then
print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file'
call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'

6
src/grid/grid_thermal_spectral.f90
View File

@ -16,7 +16,7 @@ module grid_thermal_spectral
use prec
use parallelization
use IO
use DAMASK_interface
use CLI
use HDF5_utilities
use HDF5
use spectral_utilities
@ -140,8 +140,8 @@ subroutine grid_thermal_spectral_init()
CHKERRQ(err_PETSc)
restartRead: if (interface_restartInc > 0) then
print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
restartRead: if (CLI_restartInc > 0) then
print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
groupHandle = HDF5_openGroup(fileHandle,'solver')

43
src/grid/spectral_utilities.f90
View File

@ -13,7 +13,7 @@ module spectral_utilities
#endif
use prec
use DAMASK_interface
use CLI
use parallelization
use math
use rotations
@ -142,7 +142,7 @@ contains
!> level chosen.
!> Initializes FFTW.
!--------------------------------------------------------------------------------------------------
subroutine spectral_utilities_init
subroutine spectral_utilities_init()
PetscErrorCode :: err_PETSc
integer :: i, j, k, &
@ -350,6 +350,8 @@ subroutine spectral_utilities_init
allocate (gamma_hat(3,3,3,3,cells1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
endif
call selfTest()
end subroutine spectral_utilities_init
@ -1146,4 +1148,41 @@ subroutine utilities_saveReferenceStiffness
end subroutine utilities_saveReferenceStiffness
!--------------------------------------------------------------------------------------------------
!> @brief Check correctness of forward-backward transform.
!--------------------------------------------------------------------------------------------------
subroutine selfTest()
real(pReal), allocatable, dimension(:,:,:,:,:) :: tensorField_real_
real(pReal), allocatable, dimension(:,:,:,:) :: vectorField_real_
real(pReal), allocatable, dimension(:,:,:) :: scalarField_real_
call random_number(tensorField_real)
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
tensorField_real_ = tensorField_real
call utilities_FFTtensorForward()
call utilities_FFTtensorBackward()
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
if (maxval(abs(tensorField_real_ - tensorField_real))>5.0e-15_pReal) error stop 'tensorField'
call random_number(vectorField_real)
vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
vectorField_real_ = vectorField_real
call utilities_FFTvectorForward()
call utilities_FFTvectorBackward()
vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
if (maxval(abs(vectorField_real_ - vectorField_real))>5.0e-15_pReal) error stop 'vectorField'
call random_number(scalarField_real)
scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
scalarField_real_ = scalarField_real
call utilities_FFTscalarForward()
call utilities_FFTscalarBackward()
scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
if (maxval(abs(scalarField_real_ - scalarField_real))>5.0e-15_pReal) error stop 'scalarField'
end subroutine selfTest
end module spectral_utilities

0
src/zlib.f90 → src/grid/zlib.f90
View File

4
src/lattice.f90
View File

@ -1966,8 +1966,8 @@ end function buildCoordinateSystem
!--------------------------------------------------------------------------------------------------
!> @brief Helper function to define transformation systems
! Needed to calculate Schmid matrix and rotated stiffness matrices.
! @details: use c/a for cF -> cI transformation
! use a_cX for cF -> hP transformation
! @details: use c/a for cF -> hP transformation
! use a_cX for cF -> cI transformation
!--------------------------------------------------------------------------------------------------
subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_cF,a_cI)

116
src/material.f90
View File

@ -27,7 +27,7 @@ module material
type(tRotationContainer), dimension(:), allocatable, public, protected :: material_O_0
type(tTensorContainer), dimension(:), allocatable, public, protected :: material_F_i_0
type(tTensorContainer), dimension(:), allocatable, public, protected :: material_V_e_0
integer, dimension(:), allocatable, public, protected :: &
homogenization_Nconstituents !< number of grains in each homogenization
@ -91,9 +91,13 @@ subroutine parse()
homogenizations, &
homogenization
class(tItem), pointer :: item
integer, dimension(:), allocatable :: &
counterPhase, &
counterHomogenization
counterHomogenization, &
ho_of
integer, dimension(:,:), allocatable :: ph_of
real(pReal), dimension(:,:), allocatable :: v_of
real(pReal) :: v
integer :: &
@ -102,11 +106,14 @@ subroutine parse()
co, ce, &
ma
materials => config_material%get('material')
phases => config_material%get('phase')
homogenizations => config_material%get('homogenization')
call sanityCheck(materials, homogenizations)
if (maxval(discretization_materialAt) > materials%length) &
call IO_error(155,ext_msg='More materials requested than found in material.yaml')
#if defined (__GFORTRAN__)
material_name_phase = getKeys(phases)
@ -123,6 +130,51 @@ subroutine parse()
end do
homogenization_maxNconstituents = maxval(homogenization_Nconstituents)
allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
allocate(material_O_0(materials%length))
allocate(material_V_e_0(materials%length))
allocate(ho_of(materials%length))
allocate(ph_of(materials%length,homogenization_maxNconstituents),source=-1)
allocate( v_of(materials%length,homogenization_maxNconstituents),source=0.0_pReal)
! parse YAML structure
select type(materials)
class is(tList)
item => materials%first
do ma = 1, materials%length
material => item%node
ho_of(ma) = homogenizations%getIndex(material%get_asString('homogenization'))
constituents => material%get('constituents')
homogenization => homogenizations%get(ho_of(ma))
if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
allocate(material_O_0(ma)%data(constituents%length))
allocate(material_V_e_0(ma)%data(1:3,1:3,constituents%length))
do co = 1, constituents%length
constituent => constituents%get(co)
v_of(ma,co) = constituent%get_asFloat('v')
ph_of(ma,co) = phases%getIndex(constituent%get_asString('phase'))
call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
material_V_e_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('V_e',defaultVal=math_I3,requiredShape=[3,3])
if (any(dNeq(material_V_e_0(ma)%data(1:3,1:3,co),transpose(material_V_e_0(ma)%data(1:3,1:3,co))))) &
call IO_error(147)
end do
if (dNeq(sum(v_of(ma,:)),1.0_pReal,1.e-9_pReal)) call IO_error(153,ext_msg='constituent')
item => item%next
end do
end select
allocate(counterPhase(phases%length),source=0)
allocate(counterHomogenization(homogenizations%length),source=0)
@ -132,12 +184,13 @@ subroutine parse()
allocate(material_phaseID(homogenization_maxNconstituents,discretization_Ncells),source=0)
allocate(material_phaseEntry(homogenization_maxNconstituents,discretization_Ncells),source=0)
allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
! build mappings
do el = 1, discretization_Nelems
material => materials%get(discretization_materialAt(el))
ho = homogenizations%getIndex(material%get_asString('homogenization'))
ma = discretization_materialAt(el)
ho = ho_of(ma)
do ip = 1, discretization_nIPs
ce = (el-1)*discretization_nIPs + ip
material_homogenizationID(ce) = ho
@ -145,13 +198,11 @@ subroutine parse()
material_homogenizationEntry(ce) = counterHomogenization(ho)
end do
constituents => material%get('constituents')
do co = 1, constituents%length
constituent => constituents%get(co)
do co = 1, size(ph_of(ma,:)>0)
v = constituent%get_asFloat('v')
v = v_of(ma,co)
ph = ph_of(ma,co)
ph = phases%getIndex(constituent%get_asString('phase'))
do ip = 1, discretization_nIPs
ce = (el-1)*discretization_nIPs + ip
material_phaseID(co,ce) = ph
@ -161,54 +212,11 @@ subroutine parse()
end do
end do
if (dNeq(sum(material_v(1:constituents%length,ce)),1.0_pReal,1.e-9_pReal)) &
call IO_error(153,ext_msg='constituent')
end do
allocate(material_O_0(materials%length))
allocate(material_F_i_0(materials%length))
do ma = 1, materials%length
material => materials%get(ma)
constituents => material%get('constituents')
allocate(material_O_0(ma)%data(constituents%length))
allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
do co = 1, constituents%length
constituent => constituents%get(co)
call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
enddo
enddo
end subroutine parse
!--------------------------------------------------------------------------------------------------
!> @brief Check if material.yaml is consistent and contains sufficient # of materials
!--------------------------------------------------------------------------------------------------
subroutine sanityCheck(materials,homogenizations)
class(tNode), intent(in) :: materials, &
homogenizations
class(tNode), pointer :: material, &
homogenization, &
constituents
integer :: m
if (maxval(discretization_materialAt) > materials%length) &
call IO_error(155,ext_msg='More materials requested than found in material.yaml')
do m = 1, materials%length
material => materials%get(m)
constituents => material%get('constituents')
homogenization => homogenizations%get(material%get_asString('homogenization'))
if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
end do
end subroutine sanityCheck
#if defined (__GFORTRAN__)
!--------------------------------------------------------------------------------------------------
!> @brief %keys() is broken on gfortran

45
src/CPFEM2.f90 → src/materialpoint.f90
View File

@ -3,9 +3,10 @@
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @brief needs a good name and description
!--------------------------------------------------------------------------------------------------
module CPFEM2
module materialpoint
use parallelization
use DAMASK_interface
use signals
use CLI
use prec
use IO
use YAML_types
@ -21,7 +22,6 @@ module CPFEM2
use material
use phase
use homogenization
use discretization
#if defined(MESH)
use FEM_quadrature
@ -40,10 +40,11 @@ contains
!--------------------------------------------------------------------------------------------------
!> @brief Initialize all modules.
!--------------------------------------------------------------------------------------------------
subroutine CPFEM_initAll
subroutine materialpoint_initAll
call parallelization_init
call DAMASK_interface_init ! Spectral and FEM interface to commandline
call CLI_init ! Spectral and FEM interface to commandline
call signals_init
call prec_init
call IO_init
#if defined(MESH)
@ -54,38 +55,38 @@ subroutine CPFEM_initAll
call YAML_types_init
call YAML_parse_init
call HDF5_utilities_init
call results_init(restart=interface_restartInc>0)
call results_init(restart=CLI_restartInc>0)
call config_init
call math_init
call rotations_init
call polynomials_init
call lattice_init
#if defined(MESH)
call discretization_mesh_init(restart=interface_restartInc>0)
call discretization_mesh_init(restart=CLI_restartInc>0)
#elif defined(GRID)
call discretization_grid_init(restart=interface_restartInc>0)
call discretization_grid_init(restart=CLI_restartInc>0)
#endif
call material_init(restart=interface_restartInc>0)
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 (interface_restartInc > 0) then
if (CLI_restartInc > 0) then
print'(/,a,i0,a)', ' reading restart information of increment from file'; flush(IO_STDOUT)
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
@ -96,13 +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
@ -116,24 +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
@ -146,6 +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

73
src/math.f90
View File

@ -82,7 +82,7 @@ contains
!--------------------------------------------------------------------------------------------------
!> @brief initialization of random seed generator and internal checks
!--------------------------------------------------------------------------------------------------
subroutine math_init
subroutine math_init()
real(pReal), dimension(4) :: randTest
integer :: randSize
@ -127,8 +127,10 @@ pure recursive subroutine math_sort(a, istart, iend, sortDim)
integer, dimension(:,:), intent(inout) :: a
integer, intent(in),optional :: istart,iend, sortDim
integer :: ipivot,s,e,d
if (present(istart)) then
s = istart
else
@ -164,9 +166,11 @@ pure recursive subroutine math_sort(a, istart, iend, sortDim)
integer, dimension(:,:), intent(inout) :: a
integer, intent(out) :: p ! Pivot element
integer, intent(in) :: istart,iend,sort
integer, dimension(size(a,1)) :: tmp
integer, dimension(size(a,1)) :: tmp
integer :: i,j
do
! find the first element on the right side less than or equal to the pivot point
do j = iend, istart, -1
@ -204,8 +208,10 @@ pure function math_expand(what,how)
real(pReal), dimension(:), intent(in) :: what
integer, dimension(:), intent(in) :: how
real(pReal), dimension(sum(how)) :: math_expand
integer :: i
if (sum(how) == 0) return
do i = 1, size(how)
@ -221,9 +227,11 @@ end function math_expand
pure function math_range(N)
integer, intent(in) :: N !< length of range
integer :: i
integer, dimension(N) :: math_range
integer :: i
math_range = [(i,i=1,N)]
end function math_range
@ -235,9 +243,11 @@ end function math_range
pure function math_eye(d)
integer, intent(in) :: d !< tensor dimension
integer :: i
real(pReal), dimension(d,d) :: math_eye
integer :: i
math_eye = 0.0_pReal
do i=1,d
math_eye(i,i) = 1.0_pReal
@ -302,6 +312,7 @@ real(pReal) pure function math_delta(i,j)
integer, intent (in) :: i,j
math_delta = merge(0.0_pReal, 1.0_pReal, i /= j)
end function math_delta
@ -315,6 +326,7 @@ pure function math_cross(A,B)
real(pReal), dimension(3), intent(in) :: A,B
real(pReal), dimension(3) :: math_cross
math_cross = [ A(2)*B(3) -A(3)*B(2), &
A(3)*B(1) -A(1)*B(3), &
A(1)*B(2) -A(2)*B(1) ]
@ -329,6 +341,7 @@ pure function math_outer(A,B)
real(pReal), dimension(:), intent(in) :: A,B
real(pReal), dimension(size(A,1),size(B,1)) :: math_outer
integer :: i,j
@ -351,6 +364,7 @@ real(pReal) pure function math_inner(A,B)
real(pReal), dimension(:), intent(in) :: A
real(pReal), dimension(size(A,1)), intent(in) :: B
math_inner = sum(A*B)
end function math_inner
@ -363,6 +377,7 @@ real(pReal) pure function math_tensordot(A,B)
real(pReal), dimension(3,3), intent(in) :: A,B
math_tensordot = sum(A*B)
end function math_tensordot
@ -376,6 +391,7 @@ pure function math_mul3333xx33(A,B)
real(pReal), dimension(3,3,3,3), intent(in) :: A
real(pReal), dimension(3,3), intent(in) :: B
real(pReal), dimension(3,3) :: math_mul3333xx33
integer :: i,j
@ -395,11 +411,12 @@ end function math_mul3333xx33
!--------------------------------------------------------------------------------------------------
pure function math_mul3333xx3333(A,B)
integer :: i,j,k,l
real(pReal), dimension(3,3,3,3), intent(in) :: A
real(pReal), dimension(3,3,3,3), intent(in) :: B
real(pReal), dimension(3,3,3,3) :: math_mul3333xx3333
integer :: i,j,k,l
#ifndef __INTEL_COMPILER
do concurrent(i=1:3, j=1:3, k=1:3, l=1:3)
@ -424,6 +441,7 @@ pure function math_exp33(A,n)
real(pReal) :: invFac
integer :: n_,i
if (present(n)) then
n_ = n
else
@ -456,6 +474,7 @@ pure function math_inv33(A)
real(pReal) :: DetA
logical :: error
call math_invert33(math_inv33,DetA,error,A)
if (error) math_inv33 = 0.0_pReal
@ -474,6 +493,7 @@ pure subroutine math_invert33(InvA, DetA, error, A)
logical, intent(out) :: error
real(pReal), dimension(3,3), intent(in) :: A
InvA(1,1) = A(2,2) * A(3,3) - A(2,3) * A(3,2)
InvA(2,1) = -A(2,1) * A(3,3) + A(2,3) * A(3,1)
InvA(3,1) = A(2,1) * A(3,2) - A(2,2) * A(3,1)
@ -504,7 +524,7 @@ end subroutine math_invert33
!--------------------------------------------------------------------------------------------------
pure function math_invSym3333(A)
real(pReal),dimension(3,3,3,3) :: math_invSym3333
real(pReal),dimension(3,3,3,3) :: math_invSym3333
real(pReal),dimension(3,3,3,3),intent(in) :: A
@ -513,6 +533,7 @@ pure function math_invSym3333(A)
real(pReal), dimension(6*6) :: work
integer :: ierr_i, ierr_f
temp66 = math_sym3333to66(A)
call dgetrf(6,6,temp66,6,ipiv6,ierr_i)
call dgetri(6,temp66,6,ipiv6,work,size(work,1),ierr_f)
@ -538,6 +559,7 @@ pure subroutine math_invert(InvA, error, A)
real(pReal), dimension(size(A,1)**2) :: work
integer :: ierr
invA = A
call dgetrf(size(A,1),size(A,1),invA,size(A,1),ipiv,ierr)
error = (ierr /= 0)
@ -555,6 +577,7 @@ pure function math_symmetric33(m)
real(pReal), dimension(3,3) :: math_symmetric33
real(pReal), dimension(3,3), intent(in) :: m
math_symmetric33 = 0.5_pReal * (m + transpose(m))
end function math_symmetric33
@ -568,6 +591,7 @@ pure function math_skew33(m)
real(pReal), dimension(3,3) :: math_skew33
real(pReal), dimension(3,3), intent(in) :: m
math_skew33 = m - math_symmetric33(m)
end function math_skew33
@ -581,6 +605,7 @@ pure function math_spherical33(m)
real(pReal), dimension(3,3) :: math_spherical33
real(pReal), dimension(3,3), intent(in) :: m
math_spherical33 = math_I3 * math_trace33(m)/3.0_pReal
end function math_spherical33
@ -594,6 +619,7 @@ pure function math_deviatoric33(m)
real(pReal), dimension(3,3) :: math_deviatoric33
real(pReal), dimension(3,3), intent(in) :: m
math_deviatoric33 = m - math_spherical33(m)
end function math_deviatoric33
@ -606,6 +632,7 @@ real(pReal) pure function math_trace33(m)
real(pReal), dimension(3,3), intent(in) :: m
math_trace33 = m(1,1) + m(2,2) + m(3,3)
end function math_trace33
@ -618,6 +645,7 @@ real(pReal) pure function math_det33(m)
real(pReal), dimension(3,3), intent(in) :: m
math_det33 = m(1,1)* (m(2,2)*m(3,3)-m(2,3)*m(3,2)) &
- m(1,2)* (m(2,1)*m(3,3)-m(2,3)*m(3,1)) &
+ m(1,3)* (m(2,1)*m(3,2)-m(2,2)*m(3,1))
@ -632,6 +660,7 @@ real(pReal) pure function math_detSym33(m)
real(pReal), dimension(3,3), intent(in) :: m
math_detSym33 = -(m(1,1)*m(2,3)**2 + m(2,2)*m(1,3)**2 + m(3,3)*m(1,2)**2) &
+ m(1,1)*m(2,2)*m(3,3) + 2.0_pReal * m(1,2)*m(1,3)*m(2,3)
@ -761,6 +790,7 @@ pure function math_99to3333(m99)
integer :: i,j
#ifndef __INTEL_COMPILER
do concurrent(i=1:9, j=1:9)
math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
@ -1012,26 +1042,37 @@ pure subroutine math_eigh33(w,v,m)
real(pReal) :: T, U, norm, threshold
logical :: error
w = math_eigvalsh33(m)
v(1:3,2) = [ m(1, 2) * m(2, 3) - m(1, 3) * m(2, 2), &
m(1, 3) * m(1, 2) - m(2, 3) * m(1, 1), &
m(1, 2)**2]
v(1:3,2) = [ m(1,2) * m(2,3) - m(1,3) * m(2,2), &
m(1,3) * m(1,2) - m(2,3) * m(1,1), &
m(1,2)**2]
T = maxval(abs(w))
U = max(T, T**2)
threshold = sqrt(5.68e-14_pReal * U**2)
v(1:3,1) = [ v(1,2) + m(1, 3) * w(1), &
v(2,2) + m(2, 3) * w(1), &
#ifndef __INTEL_LLVM_COMPILER
v(1:3,1) = [m(1,3)*w(1) + v(1,2), &
m(2,3)*w(1) + v(2,2), &
#else
v(1:3,1) = [IEEE_FMA(m(1,3),w(1),v(1,2)), &
IEEE_FMA(m(2,3),w(1),v(2,2)), &
#endif
(m(1,1) - w(1)) * (m(2,2) - w(1)) - v(3,2)]
norm = norm2(v(1:3, 1))
fallback1: if (norm < threshold) then
call math_eigh(w,v,error,m)
else fallback1
v(1:3,1) = v(1:3, 1) / norm
v(1:3,2) = [ v(1,2) + m(1, 3) * w(2), &
v(2,2) + m(2, 3) * w(2), &
#ifndef __INTEL_LLVM_COMPILER
v(1:3,2) = [m(1,3)*w(2) + v(1,2), &
m(2,3)*w(2) + v(2,2), &
#else
v(1:3,2) = [IEEE_FMA(m(1,3),w(2),v(1,2)), &
IEEE_FMA(m(2,3),w(2),v(2,2)), &
#endif
(m(1,1) - w(2)) * (m(2,2) - w(2)) - v(3,2)]
norm = norm2(v(1:3, 2))
fallback2: if (norm < threshold) then
@ -1066,6 +1107,7 @@ pure function math_rotationalPart(F) result(R)
I_F ! first two invariants of F
real(pReal) :: x,Phi
C = matmul(transpose(F),F)
I_C = math_invariantsSym33(C)
I_F = [math_trace33(F), 0.5*(math_trace33(F)**2 - math_trace33(matmul(F,F)))]
@ -1105,6 +1147,7 @@ pure function math_eigvalsh(m)
integer :: ierr
real(pReal), dimension(size(m,1)**2) :: work
m_= m ! copy matrix to input (will be destroyed)
call dsyev('N','U',size(m,1),m_,size(m,1),math_eigvalsh,work,size(work,1),ierr)
if (ierr /= 0) math_eigvalsh = IEEE_value(1.0_pReal,IEEE_quiet_NaN)
@ -1126,6 +1169,7 @@ pure function math_eigvalsh33(m)
real(pReal) :: P, Q, rho, phi
real(pReal), parameter :: TOL=1.e-14_pReal
I = math_invariantsSym33(m) ! invariants are coefficients in characteristic polynomial apart for the sign of c0 and c2 in http://arxiv.org/abs/physics/0610206
P = I(2)-I(1)**2/3.0_pReal ! different from http://arxiv.org/abs/physics/0610206 (this formulation was in DAMASK)
@ -1157,6 +1201,7 @@ pure function math_invariantsSym33(m)
real(pReal), dimension(3,3), intent(in) :: m
real(pReal), dimension(3) :: math_invariantsSym33
math_invariantsSym33(1) = math_trace33(m)
math_invariantsSym33(2) = m(1,1)*m(2,2) + m(1,1)*m(3,3) + m(2,2)*m(3,3) &
-(m(1,2)**2 + m(1,3)**2 + m(2,3)**2)
@ -1265,7 +1310,7 @@ end function math_clip
!--------------------------------------------------------------------------------------------------
!> @brief Check correctness of some math functions.
!--------------------------------------------------------------------------------------------------
subroutine selfTest
subroutine selfTest()
integer, dimension(2,4) :: &
sort_in_ = reshape([+1,+5, +5,+6, -1,-1, +3,-2],[2,4])

12
src/mesh/DAMASK_mesh.f90
View File

@ -10,11 +10,11 @@ program DAMASK_mesh
#include <petsc/finclude/petscsys.h>
use PetscDM
use prec
use DAMASK_interface
use CLI
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)
!---------------------------------------------------------------------
@ -104,7 +104,7 @@ program DAMASK_mesh
!--------------------------------------------------------------------------------------------------
! reading basic information from load case file and allocate data structure containing load cases
fileContent = IO_readlines(trim(interface_loadFile))
fileContent = IO_readlines(trim(CLI_loadFile))
do l = 1, size(fileContent)
line = fileContent(l)
if (IO_isBlank(line)) cycle ! skip empty lines
@ -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

6
src/mesh/discretization_mesh.f90
View File

@ -15,7 +15,7 @@ module discretization_mesh
use MPI_f08
#endif
use DAMASK_interface
use CLI
use parallelization
use IO
use config
@ -101,9 +101,9 @@ subroutine discretization_mesh_init(restart)
debug_ip = config_debug%get_asInt('integrationpoint',defaultVal=1)
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>16)
call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,'n/a',PETSC_TRUE,globalMesh,err_PETSc)
call DMPlexCreateFromFile(PETSC_COMM_WORLD,CLI_geomFile,'n/a',PETSC_TRUE,globalMesh,err_PETSc)
#else
call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
call DMPlexCreateFromFile(PETSC_COMM_WORLD,CLI_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
#endif
CHKERRQ(err_PETSc)
call DMGetDimension(globalMesh,dimPlex,err_PETSc)

1
src/mesh/mesh_mech_FEM.f90
View File

@ -20,7 +20,6 @@ module mesh_mechanical_FEM
use FEM_utilities
use discretization
use discretization_mesh
use DAMASK_interface
use config
use IO
use FEM_quadrature

132
src/phase_mechanical.f90
View File

@ -210,7 +210,6 @@ module subroutine mechanical_init(phases)
Nmembers
class(tNode), pointer :: &
num_crystallite, &
phase, &
mech
@ -239,11 +238,8 @@ module subroutine mechanical_init(phases)
allocate(phase_mechanical_Fe(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Fi(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Fi0(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Fp(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Fp0(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_F(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_F0(ph)%data(3,3,Nmembers))
allocate(phase_mechanical_Li(ph)%data(3,3,Nmembers),source=0.0_pReal)
allocate(phase_mechanical_Li0(ph)%data(3,3,Nmembers),source=0.0_pReal)
allocate(phase_mechanical_Lp(ph)%data(3,3,Nmembers),source=0.0_pReal)
@ -265,23 +261,19 @@ module subroutine mechanical_init(phases)
ma = discretization_materialAt((ce-1)/discretization_nIPs+1)
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
ph = material_phaseID(co,ce)
phase_mechanical_Fi0(ph)%data(1:3,1:3,material_phaseEntry(co,ce)) = material_F_i_0(ma)%data(1:3,1:3,co)
en = material_phaseEntry(co,ce)
phase_mechanical_F(ph)%data(1:3,1:3,en) = math_I3
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
phase_mechanical_Fe(ph)%data(1:3,1:3,en) = matmul(material_V_e_0(ma)%data(1:3,1:3,co), &
transpose(phase_mechanical_Fp(ph)%data(1:3,1:3,en)))
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%rotate(math_inv33(material_V_e_0(ma)%data(1:3,1:3,co)))
enddo
enddo
do ph = 1, phases%length
do en = 1, count(material_phaseID == ph)
phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_O_0(ph)%data(en)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en) &
/ math_det33(phase_mechanical_Fp0(ph)%data(1:3,1:3,en))**(1.0_pReal/3.0_pReal)
phase_mechanical_F0(ph)%data(1:3,1:3,en) = math_I3
phase_mechanical_Fe(ph)%data(1:3,1:3,en) = math_inv33(matmul(phase_mechanical_Fi0(ph)%data(1:3,1:3,en), &
phase_mechanical_Fp0(ph)%data(1:3,1:3,en))) ! assuming that euler angles are given in internal strain free configuration
enddo
phase_mechanical_Fp(ph)%data = phase_mechanical_Fp0(ph)%data
phase_mechanical_Fi(ph)%data = phase_mechanical_Fi0(ph)%data
phase_mechanical_F(ph)%data = phase_mechanical_F0(ph)%data
phase_mechanical_F0(ph)%data = phase_mechanical_F(ph)%data
phase_mechanical_Fp0(ph)%data = phase_mechanical_Fp(ph)%data
phase_mechanical_Fi0(ph)%data = phase_mechanical_Fi(ph)%data
enddo
@ -318,7 +310,6 @@ module subroutine mechanical_init(phases)
end select
call eigen_init(phases)
@ -680,8 +671,11 @@ function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result
if (any(IEEE_is_NaN(dotState))) return
sizeDotState = plasticState(ph)%sizeDotState
plasticState(ph)%state(1:sizeDotState,en) = subState0 &
+ dotState * Delta_t
#ifndef __INTEL_LLVM_COMPILER
plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
#else
plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
#endif
broken = plastic_deltaState(ph,en)
if(broken) return
@ -720,8 +714,11 @@ function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en
sizeDotState = plasticState(ph)%sizeDotState
r = - dotState * 0.5_pReal * Delta_t
plasticState(ph)%state(1:sizeDotState,en) = subState0 &
+ dotState * Delta_t
#ifndef __INTEL_LLVM_COMPILER
plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
#else
plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
#endif
broken = plastic_deltaState(ph,en)
if(broken) return
@ -842,12 +839,18 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
dotState = A(1,stage) * plastic_RKdotState(1:sizeDotState,1)
do n = 2, stage
dotState = dotState &
+ A(n,stage) * plastic_RKdotState(1:sizeDotState,n)
#ifndef __INTEL_LLVM_COMPILER
dotState = dotState + A(n,stage)*plastic_RKdotState(1:sizeDotState,n)
#else
dotState = IEEE_FMA(A(n,stage),plastic_RKdotState(1:sizeDotState,n),dotState)
#endif
enddo
plasticState(ph)%state(1:sizeDotState,en) = subState0 &
+ dotState * Delta_t
#ifndef __INTEL_LLVM_COMPILER
plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
#else
plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
#endif
broken = integrateStress(F_0+(F-F_0)*Delta_t*C(stage),subFp0,subFi0,Delta_t*C(stage), ph,en)
if(broken) exit
@ -861,8 +864,11 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
plastic_RKdotState(1:sizeDotState,size(B)) = dotState
dotState = matmul(plastic_RKdotState,B)
plasticState(ph)%state(1:sizeDotState,en) = subState0 &
+ dotState * Delta_t
#ifndef __INTEL_LLVM_COMPILER
plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
#else
plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
#endif
if(present(DB)) &
broken = .not. converged(matmul(plastic_RKdotState(1:sizeDotState,1:size(DB)),DB) * Delta_t, &
@ -1146,12 +1152,18 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
else
lhs_3333 = 0.0_pReal; rhs_3333 = 0.0_pReal
do o=1,3; do p=1,3
#ifndef __INTEL_LLVM_COMPILER
lhs_3333(1:3,1:3,o,p) = lhs_3333(1:3,1:3,o,p) &
+ matmul(invSubFi0,dLidFi(1:3,1:3,o,p)) * Delta_t
lhs_3333(1:3,o,1:3,p) = lhs_3333(1:3,o,1:3,p) &
+ invFi*invFi(p,o)
rhs_3333(1:3,1:3,o,p) = rhs_3333(1:3,1:3,o,p) &
- matmul(invSubFi0,dLidS(1:3,1:3,o,p)) * Delta_t
#else
lhs_3333(1:3,1:3,o,p) = IEEE_FMA(matmul(invSubFi0,dLidFi(1:3,1:3,o,p)),Delta_t,lhs_3333(1:3,1:3,o,p))
lhs_3333(1:3,o,1:3,p) = IEEE_FMA(invFi,invFi(p,o),lhs_3333(1:3,o,1:3,p))
rhs_3333(1:3,1:3,o,p) = IEEE_FMA(matmul(invSubFi0,dLidS(1:3,1:3,o,p)),-Delta_t,rhs_3333(1:3,1:3,o,p))
#endif
enddo; enddo
call math_invert(temp_99,error,math_3333to99(lhs_3333))
if (error) then
@ -1180,8 +1192,12 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
temp_3333(1:3,1:3,p,o) = matmul(matmul(temp_33_2,dLpdS(1:3,1:3,p,o)), invFi) &
+ matmul(temp_33_3,dLidS(1:3,1:3,p,o))
enddo; enddo
#ifndef __INTEL_LLVM_COMPILER
lhs_3333 = math_mul3333xx3333(dSdFe,temp_3333) * Delta_t &
+ math_mul3333xx3333(dSdFi,dFidS)
#else
lhs_3333 = IEEE_FMA(math_mul3333xx3333(dSdFe,temp_3333),Delta_t,math_mul3333xx3333(dSdFi,dFidS))
#endif
call math_invert(temp_99,error,math_eye(9)+math_3333to99(lhs_3333))
if (error) then
@ -1219,6 +1235,9 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
end function phase_mechanical_dPdF
!--------------------------------------------------------------------------------------------------
!< @brief Write restart information to file.
!--------------------------------------------------------------------------------------------------
module subroutine mechanical_restartWrite(groupHandle,ph)
integer(HID_T), intent(in) :: groupHandle
@ -1226,36 +1245,41 @@ module subroutine mechanical_restartWrite(groupHandle,ph)
call HDF5_write(plasticState(ph)%state,groupHandle,'omega_plastic')
call HDF5_write(phase_mechanical_Fi(ph)%data,groupHandle,'F_i')
call HDF5_write(phase_mechanical_Li(ph)%data,groupHandle,'L_i')
call HDF5_write(phase_mechanical_Lp(ph)%data,groupHandle,'L_p')
call HDF5_write(phase_mechanical_Fp(ph)%data,groupHandle,'F_p')
call HDF5_write(phase_mechanical_S(ph)%data,groupHandle,'S')
call HDF5_write(phase_mechanical_F(ph)%data,groupHandle,'F')
call HDF5_write(phase_mechanical_Fp(ph)%data,groupHandle,'F_p')
call HDF5_write(phase_mechanical_Fi(ph)%data,groupHandle,'F_i')
call HDF5_write(phase_mechanical_Lp(ph)%data,groupHandle,'L_p')
call HDF5_write(phase_mechanical_Li(ph)%data,groupHandle,'L_i')
end subroutine mechanical_restartWrite
!--------------------------------------------------------------------------------------------------
!< @brief Read restart information from file.
!--------------------------------------------------------------------------------------------------
module subroutine mechanical_restartRead(groupHandle,ph)
integer(HID_T), intent(in) :: groupHandle
integer, intent(in) :: ph
integer :: en
call HDF5_read(plasticState(ph)%state0,groupHandle,'omega_plastic')
call HDF5_read(phase_mechanical_Fi0(ph)%data,groupHandle,'F_i')
call HDF5_read(phase_mechanical_Li0(ph)%data,groupHandle,'L_i')
call HDF5_read(phase_mechanical_Lp0(ph)%data,groupHandle,'L_p')
call HDF5_read(phase_mechanical_Fp0(ph)%data,groupHandle,'F_p')
call HDF5_read(phase_mechanical_S0(ph)%data,groupHandle,'S')
call HDF5_read(phase_mechanical_F0(ph)%data,groupHandle,'F')
call HDF5_read(phase_mechanical_Fp0(ph)%data,groupHandle,'F_p')
call HDF5_read(phase_mechanical_Fi0(ph)%data,groupHandle,'F_i')
call HDF5_read(phase_mechanical_Lp0(ph)%data,groupHandle,'L_p')
call HDF5_read(phase_mechanical_Li0(ph)%data,groupHandle,'L_i')
end subroutine mechanical_restartRead
!----------------------------------------------------------------------------------------------
!< @brief Get first Piola-Kichhoff stress (for use by non-mech physics)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get first Piola-Kichhoff stress (for use by non-mech physics).
!--------------------------------------------------------------------------------------------------
module function mechanical_S(ph,en) result(S)
integer, intent(in) :: ph,en
@ -1267,9 +1291,9 @@ module function mechanical_S(ph,en) result(S)
end function mechanical_S
!----------------------------------------------------------------------------------------------
!< @brief Get plastic velocity gradient (for use by non-mech physics)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get plastic velocity gradient (for use by non-mech physics).
!--------------------------------------------------------------------------------------------------
module function mechanical_L_p(ph,en) result(L_p)
integer, intent(in) :: ph,en
@ -1281,9 +1305,9 @@ module function mechanical_L_p(ph,en) result(L_p)
end function mechanical_L_p
!----------------------------------------------------------------------------------------------
!< @brief Get elastic deformation gradient (for use by non-mech physics)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get elastic deformation gradient (for use by non-mech physics).
!--------------------------------------------------------------------------------------------------
module function mechanical_F_e(ph,en) result(F_e)
integer, intent(in) :: ph,en
@ -1295,9 +1319,9 @@ module function mechanical_F_e(ph,en) result(F_e)
end function mechanical_F_e
!----------------------------------------------------------------------------------------------
!< @brief Get second Piola-Kichhoff stress (for use by homogenization)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get second Piola-Kichhoff stress (for use by homogenization).
!--------------------------------------------------------------------------------------------------
module function phase_P(co,ce) result(P)
integer, intent(in) :: co, ce
@ -1309,9 +1333,9 @@ module function phase_P(co,ce) result(P)
end function phase_P
!----------------------------------------------------------------------------------------------
!< @brief Get deformation gradient (for use by homogenization)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Get deformation gradient (for use by homogenization).
!--------------------------------------------------------------------------------------------------
module function phase_F(co,ce) result(F)
integer, intent(in) :: co, ce
@ -1323,9 +1347,9 @@ module function phase_F(co,ce) result(F)
end function phase_F
!----------------------------------------------------------------------------------------------
!< @brief Set deformation gradient (for use by homogenization)
!----------------------------------------------------------------------------------------------
!--------------------------------------------------------------------------------------------------
!< @brief Set deformation gradient (for use by homogenization).
!--------------------------------------------------------------------------------------------------
module subroutine phase_set_F(F,co,ce)
real(pReal), dimension(3,3), intent(in) :: F

113
src/polynomials.f90
View File

@ -13,10 +13,9 @@ module polynomials
type, public :: tPolynomial
real(pReal), dimension(:), allocatable :: coef
real(pReal) :: x_ref
real(pReal) :: x_ref = huge(0.0_pReal)
contains
procedure, public :: at => eval
procedure, public :: der1_at => eval_der1
end type tPolynomial
interface polynomial
@ -46,14 +45,14 @@ end subroutine polynomials_init
!--------------------------------------------------------------------------------------------------
!> @brief Initialize a Polynomial from Coefficients.
!--------------------------------------------------------------------------------------------------
function polynomial_from_coef(coef,x_ref) result(p)
pure function polynomial_from_coef(coef,x_ref) result(p)
real(pReal), dimension(:), intent(in) :: coef
real(pReal), dimension(0:), intent(in) :: coef
real(pReal), intent(in) :: x_ref
type(tPolynomial) :: p
allocate(p%coef(0:size(coef)-1),source=coef) ! should be zero based
p%coef = coef
p%x_ref = x_ref
end function polynomial_from_coef
@ -70,6 +69,8 @@ function polynomial_from_dict(dict,y,x) result(p)
real(pReal), dimension(:), allocatable :: coef
real(pReal) :: x_ref
integer :: i, o
character(len=1) :: o_s
allocate(coef(1),source=dict%get_asFloat(y))
@ -77,12 +78,14 @@ function polynomial_from_dict(dict,y,x) result(p)
if (dict%contains(y//','//x)) then
x_ref = dict%get_asFloat(x//'_ref')
coef = [coef,dict%get_asFloat(y//','//x)]
if (dict%contains(y//','//x//'^2')) then
coef = [coef,dict%get_asFloat(y//','//x//'^2')]
end if
else
x_ref = huge(0.0_pReal) ! Simplify debugging
end if
do o = 2,4
write(o_s,'(I0.0)') o
if (dict%contains(y//','//x//'^'//o_s)) then
x_ref = dict%get_asFloat(x//'_ref')
coef = [coef,[(0.0_pReal,i=size(coef),o-1)],dict%get_asFloat(y//','//x//'^'//o_s)]
end if
end do
p = Polynomial(coef,x_ref)
@ -91,6 +94,7 @@ end function polynomial_from_dict
!--------------------------------------------------------------------------------------------------
!> @brief Evaluate a Polynomial.
!> @details https://nvlpubs.nist.gov/nistpubs/jres/71b/jresv71bn1p11_a1b.pdf (eq. 1.2)
!--------------------------------------------------------------------------------------------------
pure function eval(self,x) result(y)
@ -98,49 +102,35 @@ pure function eval(self,x) result(y)
real(pReal), intent(in) :: x
real(pReal) :: y
integer :: i
integer :: o
y = self%coef(0)
do i = 1, ubound(self%coef,1)
y = y + self%coef(i) * (x-self%x_ref)**i
y = self%coef(ubound(self%coef,1))
do o = ubound(self%coef,1)-1, 0, -1
#ifndef __INTEL_LLVM_COMPILER
y = y*(x-self%x_ref) +self%coef(o)
#else
y = IEEE_FMA(y,x-self%x_ref,self%coef(o))
#endif
enddo
end function eval
!--------------------------------------------------------------------------------------------------
!> @brief Evaluate a first derivative of Polynomial.
!--------------------------------------------------------------------------------------------------
pure function eval_der1(self,x) result(y)
class(tPolynomial), intent(in) :: self
real(pReal), intent(in) :: x
real(pReal) :: y
integer :: i
y = 0.0_pReal
do i = 1, ubound(self%coef,1)
y = y + real(i,pReal)*self%coef(i) * (x-self%x_ref)**(i-1)
enddo
end function eval_der1
!--------------------------------------------------------------------------------------------------
!> @brief Check correctness of polynomical functionality.
!--------------------------------------------------------------------------------------------------
subroutine selfTest
subroutine selfTest()
type(tPolynomial) :: p1, p2
real(pReal), dimension(3) :: coef
real(pReal) :: x_ref, x
real(pReal), dimension(5) :: coef
integer :: i
real(pReal) :: x_ref, x, y
class(tNode), pointer :: dict
character(len=pStringLen), dimension(3) :: coef_s
character(len=pStringLen), dimension(size(coef)) :: coef_s
character(len=pStringLen) :: x_ref_s, x_s, YAML_s
call random_number(coef)
call random_number(x_ref)
call random_number(x)
@ -149,29 +139,56 @@ subroutine selfTest
x_ref = x_ref*10_pReal -0.5_pReal
x = x*10_pReal -0.5_pReal
p1 = polynomial([coef(1)],x_ref)
if (dNeq(p1%at(x),coef(1))) error stop 'polynomial: eval(constant)'
p1 = polynomial(coef,x_ref)
if (dNeq(p1%at(x_ref),coef(1))) error stop 'polynomial: @ref'
write(coef_s(1),*) coef(1)
write(coef_s(2),*) coef(2)
write(coef_s(3),*) coef(3)
do i = 1, size(coef_s)
write(coef_s(i),*) coef(i)
end do
write(x_ref_s,*) x_ref
write(x_s,*) x
YAML_s = 'C: '//trim(adjustl(coef_s(1)))//IO_EOL//&
'C,T: '//trim(adjustl(coef_s(2)))//IO_EOL//&
'C,T^2: '//trim(adjustl(coef_s(3)))//IO_EOL//&
'C,T^3: '//trim(adjustl(coef_s(4)))//IO_EOL//&
'C,T^4: '//trim(adjustl(coef_s(5)))//IO_EOL//&
'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
Dict => YAML_parse_str(trim(YAML_s))
p2 = polynomial(dict%asDict(),'C','T')
if (dNeq(p1%at(x),p2%at(x),1.0e-10_pReal)) error stop 'polynomials: init'
if (dNeq(p1%at(x),p2%at(x),1.0e-6_pReal)) error stop 'polynomials: init'
y = coef(1)+coef(2)*(x-x_ref)+coef(3)*(x-x_ref)**2+coef(4)*(x-x_ref)**3+coef(5)*(x-x_ref)**4
if (dNeq(p1%at(x),y,1.0e-6_pReal)) error stop 'polynomials: eval(full)'
p1 = polynomial(coef*[0.0_pReal,1.0_pReal,0.0_pReal],x_ref)
if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-10_pReal)) error stop 'polynomials: eval(odd)'
if (dNeq(p1%der1_at(x),p1%der1_at(5.0_pReal*x),1.0e-10_pReal)) error stop 'polynomials: eval_der(odd)'
YAML_s = 'C: 0.0'//IO_EOL//&
'C,T: '//trim(adjustl(coef_s(2)))//IO_EOL//&
'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
Dict => YAML_parse_str(trim(YAML_s))
p1 = polynomial(dict%asDict(),'C','T')
if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-10_pReal)) error stop 'polynomials: eval(linear)'
p1 = polynomial(coef*[0.0_pReal,0.0_pReal,1.0_pReal],x_ref)
if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval(even)'
if (dNeq(p1%der1_at(x_ref+x),-p1%der1_at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval_der(even)'
YAML_s = 'C: 0.0'//IO_EOL//&
'C,T^2: '//trim(adjustl(coef_s(3)))//IO_EOL//&
'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
Dict => YAML_parse_str(trim(YAML_s))
p1 = polynomial(dict%asDict(),'C','T')
if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval(quadratic)'
YAML_s = 'Y: '//trim(adjustl(coef_s(1)))//IO_EOL//&
'Y,X^3: '//trim(adjustl(coef_s(2)))//IO_EOL//&
'X_ref: '//trim(adjustl(x_ref_s))//IO_EOL
Dict => YAML_parse_str(trim(YAML_s))
p1 = polynomial(dict%asDict(),'Y','X')
if (dNeq(p1%at(x_ref+x)-coef(1),-(p1%at(x_ref-x)-coef(1)),1.0e-8_pReal)) error stop 'polynomials: eval(cubic)'
YAML_s = 'Y: '//trim(adjustl(coef_s(1)))//IO_EOL//&
'Y,X^4: '//trim(adjustl(coef_s(2)))//IO_EOL//&
'X_ref: '//trim(adjustl(x_ref_s))//IO_EOL
Dict => YAML_parse_str(trim(YAML_s))
p1 = polynomial(dict%asDict(),'Y','X')
if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1.0e-6_pReal)) error stop 'polynomials: eval(quartic)'
end subroutine selfTest

6
src/prec.f90
View File

@ -48,7 +48,7 @@ contains
!--------------------------------------------------------------------------------------------------
!> @brief Report precision and do self test.
!--------------------------------------------------------------------------------------------------
subroutine prec_init
subroutine prec_init()
print'(/,1x,a)', '<<<+- prec init -+>>>'
@ -60,7 +60,7 @@ subroutine prec_init
print'( a,e10.3)', ' epsilon value: ',PREAL_EPSILON
print'( a,i3)', ' decimal precision: ',precision(0.0_pReal)
call selfTest
call selfTest()
end subroutine prec_init
@ -245,7 +245,7 @@ end function prec_bytesToC_INT64_T
!--------------------------------------------------------------------------------------------------
!> @brief Check correctness of some prec functions.
!--------------------------------------------------------------------------------------------------
subroutine selfTest
subroutine selfTest()
integer, allocatable, dimension(:) :: realloc_lhs_test
real(pReal), dimension(1) :: f

4
src/results.f90
View File

@ -6,17 +6,19 @@
!--------------------------------------------------------------------------------------------------
module results
use prec
use DAMASK_interface
use parallelization
use IO
use HDF5_utilities
use HDF5
#ifdef PETSC
use CLI
#include <petsc/finclude/petscsys.h>
use PETScSys
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
use MPI_f08
#endif
#else
use DAMASK_interface
#endif
implicit none

29
src/rotations.f90
View File

@ -323,17 +323,16 @@ pure function rotTensor2(self,T,active) result(tRot)
logical :: passive
if (present(active)) then
passive = .not. active
else
passive = .true.
endif
if (passive) then
tRot = matmul(matmul(self%asMatrix(),T),transpose(self%asMatrix()))
else
tRot = matmul(matmul(transpose(self%asMatrix()),T),self%asMatrix())
endif
tRot = merge(matmul(matmul(self%asMatrix(),T),transpose(self%asMatrix())), &
matmul(matmul(transpose(self%asMatrix()),T),self%asMatrix()), &
passive)
end function rotTensor2
@ -450,6 +449,7 @@ pure function qu2om(qu) result(om)
om(1,3) = 2.0_pReal*(qu(2)*qu(4)+qu(1)*qu(3))
if (sign(1.0_pReal,P) < 0.0_pReal) om = transpose(om)
om = om/math_det33(om)**(1.0_pReal/3.0_pReal)
end function qu2om
@ -575,7 +575,7 @@ end function qu2cu
!---------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief convert rotation matrix to cubochoric
!> @brief convert rotation matrix to unit quaternion
!> @details the original formulation (direct conversion) had (numerical?) issues
!---------------------------------------------------------------------------------------------------
pure function om2qu(om) result(qu)
@ -602,14 +602,15 @@ pure function om2qu(om) result(qu)
endif
endif
if(sign(1.0_pReal,qu(1))<0.0_pReal) qu =-1.0_pReal * qu
qu = qu*[1.0_pReal,P,P,P]
qu(2:4) = merge(qu(2:4),qu(2:4)*P,dEq0(qu(2:4)))
qu = qu/norm2(qu)
end function om2qu
!---------------------------------------------------------------------------------------------------
!> @author Marc De Graef, Carnegie Mellon University
!> @brief orientation matrix to Euler angles
!> @brief convert orientation matrix to Euler angles
!> @details Two step check for special cases to avoid invalid operations (not needed for python)
!---------------------------------------------------------------------------------------------------
pure function om2eu(om) result(eu)
@ -658,11 +659,7 @@ function om2ax(om) result(ax)
else
call dgeev('N','V',3,om_,3,Wr,Wi,devNull,3,VR,3,work,size(work,1),ierr)
if (ierr /= 0) error stop 'LAPACK error'
#if defined(__GFORTRAN__) && __GNUC__<9
i = maxloc(merge(1,0,cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal)),dim=1)
#else
i = findloc(cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal),.true.,dim=1) !find eigenvalue (1,0)
#endif
if (i == 0) error stop 'om2ax conversion failed'
ax(1:3) = VR(1:3,i)
where ( dNeq0([om(2,3)-om(3,2), om(3,1)-om(1,3), om(1,2)-om(2,1)])) &
@ -1338,8 +1335,8 @@ pure function cu2ho(cu) result(ho)
! transform to sphere grid (inverse Lambert)
! [note that there is no need to worry about dividing by zero, since XYZ(3) can not become zero]
c = sum(T**2)
s = PI * c/(24.0*XYZ(3)**2)
c = sqrt(PI) * c / sqrt(24.0_pReal) / XYZ(3)
s = c * PI/(24.0*XYZ(3)**2)
c = c * sqrt(PI/24.0_pReal) / XYZ(3)
q = sqrt( 1.0 - s )
LamXYZ = [ T(order(2)) * q, T(order(1)) * q, PREF * XYZ(3) - c ]
end if special
@ -1427,10 +1424,6 @@ subroutine selfTest()
do i = 1, 20
#if defined(__GFORTRAN__) && __GNUC__<9
if(i<7) cycle
#endif
if(i==1) then
qu = om2qu(math_I3)
elseif(i==2) then

125
src/signals.f90 Normal file
View File

@ -0,0 +1,125 @@
!--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Handling of UNIX signals.
!--------------------------------------------------------------------------------------------------
module signals
use prec
use system_routines
implicit none
private
logical, volatile, public, protected :: &
signals_SIGINT = .false., & !< interrupt signal
signals_SIGUSR1 = .false., & !< 1. user-defined signal
signals_SIGUSR2 = .false. !< 2. user-defined signal
public :: &
signals_init, &
signals_setSIGINT, &
signals_setSIGUSR1, &
signals_setSIGUSR2
contains
!--------------------------------------------------------------------------------------------------
!> @brief Register signal handlers.
!--------------------------------------------------------------------------------------------------
subroutine signals_init()
call signalint_c(c_funloc(catchSIGINT))
call signalusr1_c(c_funloc(catchSIGUSR1))
call signalusr2_c(c_funloc(catchSIGUSR2))
end subroutine signals_init
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable signals_SIGINT to .true.
!> @details This function can be registered to catch signals send to the executable.
!--------------------------------------------------------------------------------------------------
subroutine catchSIGINT(signal) bind(C)
integer(C_INT), value :: signal
print'(a,i0)', ' received signal ',signal
call signals_setSIGINT(.true.)
end subroutine catchSIGINT
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable signals_SIGUSR1 to .true.
!> @details This function can be registered to catch signals send to the executable.
!--------------------------------------------------------------------------------------------------
subroutine catchSIGUSR1(signal) bind(C)
integer(C_INT), value :: signal
print'(a,i0)', ' received signal ',signal
call signals_setSIGUSR1(.true.)
end subroutine catchSIGUSR1
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable signals_SIGUSR2 to .true.
!> @details This function can be registered to catch signals send to the executable.
!--------------------------------------------------------------------------------------------------
subroutine catchSIGUSR2(signal) bind(C)
integer(C_INT), value :: signal
print'(a,i0,a)', ' received signal ',signal
call signals_setSIGUSR2(.true.)
end subroutine catchSIGUSR2
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable signals_SIGINT.
!--------------------------------------------------------------------------------------------------
subroutine signals_setSIGINT(state)
logical, intent(in) :: state
signals_SIGINT = state
print*, 'set SIGINT to',state
end subroutine signals_setSIGINT
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable signals_SIGUSR.
!--------------------------------------------------------------------------------------------------
subroutine signals_setSIGUSR1(state)
logical, intent(in) :: state
signals_SIGUSR1 = state
print*, 'set SIGUSR1 to',state
end subroutine signals_setSIGUSR1
!--------------------------------------------------------------------------------------------------
!> @brief Set global variable signals_SIGUSR2.
!--------------------------------------------------------------------------------------------------
subroutine signals_setSIGUSR2(state)
logical, intent(in) :: state
signals_SIGUSR2 = state
print*, 'set SIGUSR2 to',state
end subroutine signals_setSIGUSR2
end module signals

6
src/system_routines.f90
View File

@ -15,7 +15,7 @@ module system_routines
getCWD, &
getHostName, &
getUserName, &
signalterm_C, &
signalint_C, &
signalusr1_C, &
signalusr2_C, &
f_c_string, &
@ -55,11 +55,11 @@ module system_routines
integer(C_INT), intent(out) :: stat
end subroutine getUserName_C
subroutine signalterm_C(handler) bind(C)
subroutine signalint_C(handler) bind(C)
use, intrinsic :: ISO_C_Binding, only: C_FUNPTR
type(C_FUNPTR), intent(in), value :: handler
end subroutine signalterm_C
end subroutine signalint_C
subroutine signalusr1_C(handler) bind(C)
use, intrinsic :: ISO_C_Binding, only: C_FUNPTR