diff --git a/.github/workflows/Fortran.yml b/.github/workflows/Fortran.yml
index d93cdd27f..e9175bd53 100644
--- a/.github/workflows/Fortran.yml
+++ b/.github/workflows/Fortran.yml
@@ -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'
diff --git a/.github/workflows/Python.yml b/.github/workflows/Python.yml
index ca74c0016..2f2a5d111 100644
--- a/.github/workflows/Python.yml
+++ b/.github/workflows/Python.yml
@@ -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:
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 3c736136c..faaf66564 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -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
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 6b341dbbe..d24d9b8b8 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -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()
diff --git a/PRIVATE b/PRIVATE
index dd7f4efd6..935a1d92a 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit dd7f4efd64ebadac74cab84f713a738c71d8b737
+Subproject commit 935a1d92a3d124ceaaf8729ad9bff4279fa5447b
diff --git a/README b/README
deleted file mode 100644
index 543de378f..000000000
--- a/README
+++ /dev/null
@@ -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
diff --git a/README.md b/README.md
new file mode 100644
index 000000000..5b5edf677
--- /dev/null
+++ b/README.md
@@ -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
+
diff --git a/VERSION b/VERSION
deleted file mode 120000
index 5d364b3ae..000000000
--- a/VERSION
+++ /dev/null
@@ -1 +0,0 @@
-python/damask/VERSION
\ No newline at end of file
diff --git a/VERSION b/VERSION
new file mode 100644
index 000000000..323a6d77e
--- /dev/null
+++ b/VERSION
@@ -0,0 +1 @@
+3.0.0-alpha6-381-gd2c072604
diff --git a/examples/config/debug.yaml b/examples/config/debug.yaml
index 900873b25..fef3cedeb 100644
--- a/examples/config/debug.yaml
+++ b/examples/config/debug.yaml
@@ -1,5 +1,5 @@
phase: [basic, extensive, selective]
-CPFEM: [basic, extensive, selective]
+materialpoint: [basic, extensive, selective]
# options for selective debugging
element: 1
diff --git a/examples/config/phase/Pt.yaml b/examples/config/phase/Pt.yaml
new file mode 100644
index 000000000..90d8ba2f2
--- /dev/null
+++ b/examples/config/phase/Pt.yaml
@@ -0,0 +1,5 @@
+references:
+ - https://en.wikipedia.org/wiki/Platinum
+
+lattice: cF
+rho: 21450.0
diff --git a/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml b/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
new file mode 100644
index 000000000..1411de6f4
--- /dev/null
+++ b/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
@@ -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
diff --git a/examples/config/phase/mechanical/elastic/Hooke_Pt.yaml b/examples/config/phase/mechanical/elastic/Hooke_Pt.yaml
new file mode 100644
index 000000000..88513b8ac
--- /dev/null
+++ b/examples/config/phase/mechanical/elastic/Hooke_Pt.yaml
@@ -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
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml
new file mode 100644
index 000000000..864237825
--- /dev/null
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml
@@ -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
diff --git a/install/MarcMentat/2020/Marc_tools/include_linux64.patch b/install/MarcMentat/2020/Marc_tools/include_linux64.patch
index 133ca07cb..043b887f0 100644
--- a/install/MarcMentat/2020/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2020/Marc_tools/include_linux64.patch
@@ -56,15 +56,15 @@
+
+# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
+DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
diff --git a/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch b/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
index 452618457..e8dede2ea 100644
--- a/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
@@ -56,15 +56,15 @@
+
+# DAMASK compiler calls
+DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.2 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
+DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.2 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
+DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.2 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
diff --git a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
index 4adec9db1..5d78b22f8 100644
--- a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
@@ -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"
+
diff --git a/install/MarcMentat/2022.1/Marc_tools/comp_damask_hmp.patch b/install/MarcMentat/2022.1/Marc_tools/comp_damask_hmp.patch
new file mode 100644
index 000000000..8dda8e1ce
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/comp_damask_hmp.patch
@@ -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
diff --git a/install/MarcMentat/2022.1/Marc_tools/comp_damask_lmp.patch b/install/MarcMentat/2022.1/Marc_tools/comp_damask_lmp.patch
new file mode 100644
index 000000000..6ea9c098f
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/comp_damask_lmp.patch
@@ -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
diff --git a/install/MarcMentat/2022.1/Marc_tools/comp_damask_mp.patch b/install/MarcMentat/2022.1/Marc_tools/comp_damask_mp.patch
new file mode 100644
index 000000000..3316227d6
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/comp_damask_mp.patch
@@ -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 $DIRJOB/*_genmod.f90
diff --git a/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch b/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch
new file mode 100644
index 000000000..8cf6d2113
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch
@@ -0,0 +1,99 @@
+---
++++
+@@ -166,6 +166,11 @@ if test -n "$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
diff --git a/install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch b/install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch
new file mode 100644
index 000000000..e3a364e00
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch
@@ -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 $rmdll = yes;then
diff --git a/install/MarcMentat/2022.1/Marc_tools/run_damask_lmp.patch b/install/MarcMentat/2022.1/Marc_tools/run_damask_lmp.patch
new file mode 100644
index 000000000..a5989bfca
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/run_damask_lmp.patch
@@ -0,0 +1,710 @@
+---
++++
+@@ -302,7 +302,23 @@ fi
+
+ . "$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 $rmdll = yes;then
diff --git a/install/MarcMentat/2022.1/Marc_tools/run_damask_mp.patch b/install/MarcMentat/2022.1/Marc_tools/run_damask_mp.patch
new file mode 100644
index 000000000..924af6fbd
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/run_damask_mp.patch
@@ -0,0 +1,730 @@
+diff --git "a/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_marc.original" "b/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_damask_mp"
+index 88a3027..85beabe 100644
+--- "a/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_marc.original"
++++ "b/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_damask_mp"
+@@ -302,7 +302,23 @@ fi
+
+ . "$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 $rmdll = yes;then
diff --git a/install/MarcMentat/2022.1/Mentat_bin/edit_window.patch b/install/MarcMentat/2022.1/Mentat_bin/edit_window.patch
new file mode 100644
index 000000000..915af9bf6
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_bin/edit_window.patch
@@ -0,0 +1,24 @@
+---
++++
+@@ -1,18 +1,5 @@
+ #!/bin/sh
+-# This script opens a window running an editor. The default window is an
+-# xterm, and the default editor is vi. These may be customized.
++# This script opens a window running an editor.
++# The command to invoke the editor is specified during DAMASK installation
+
+-dir=
+-for d in /usr/bin /usr/bin/X11; do
+- if test -x "$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% $*
diff --git a/install/MarcMentat/2022.1/Mentat_bin/kill4.patch b/install/MarcMentat/2022.1/Mentat_bin/kill4.patch
new file mode 100644
index 000000000..e69de29bb
diff --git a/install/MarcMentat/2022.1/Mentat_bin/kill5.patch b/install/MarcMentat/2022.1/Mentat_bin/kill5.patch
new file mode 100644
index 000000000..e69de29bb
diff --git a/install/MarcMentat/2022.1/Mentat_bin/kill6.patch b/install/MarcMentat/2022.1/Mentat_bin/kill6.patch
new file mode 100644
index 000000000..e69de29bb
diff --git a/install/MarcMentat/2022.1/Mentat_bin/submit4.patch b/install/MarcMentat/2022.1/Mentat_bin/submit4.patch
new file mode 100644
index 000000000..3f1371fdb
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_bin/submit4.patch
@@ -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
diff --git a/install/MarcMentat/2022.1/Mentat_bin/submit5.patch b/install/MarcMentat/2022.1/Mentat_bin/submit5.patch
new file mode 100644
index 000000000..9614d8c69
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_bin/submit5.patch
@@ -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
diff --git a/install/MarcMentat/2022.1/Mentat_bin/submit6.patch b/install/MarcMentat/2022.1/Mentat_bin/submit6.patch
new file mode 100644
index 000000000..a3ed16135
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_bin/submit6.patch
@@ -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
diff --git a/install/MarcMentat/2022.1/Mentat_menus/job_run.ms.patch b/install/MarcMentat/2022.1/Mentat_menus/job_run.ms.patch
new file mode 100644
index 000000000..6cbcf895c
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_menus/job_run.ms.patch
@@ -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 {
+
diff --git a/install/MarcMentat/apply_DAMASK_modifications.py b/install/MarcMentat/apply_DAMASK_modifications.py
index 9ffe187c5..a17120895 100755
--- a/install/MarcMentat/apply_DAMASK_modifications.py
+++ b/install/MarcMentat/apply_DAMASK_modifications.py
@@ -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)
diff --git a/python/README b/python/README
deleted file mode 120000
index 59a23c461..000000000
--- a/python/README
+++ /dev/null
@@ -1 +0,0 @@
-../README
\ No newline at end of file
diff --git a/python/README.md b/python/README.md
new file mode 120000
index 000000000..32d46ee88
--- /dev/null
+++ b/python/README.md
@@ -0,0 +1 @@
+../README.md
\ No newline at end of file
diff --git a/python/damask/VERSION b/python/damask/VERSION
deleted file mode 100644
index 946c163c0..000000000
--- a/python/damask/VERSION
+++ /dev/null
@@ -1 +0,0 @@
-v3.0.0-alpha6-202-g87b5097ff
diff --git a/python/damask/VERSION b/python/damask/VERSION
new file mode 120000
index 000000000..558194c5a
--- /dev/null
+++ b/python/damask/VERSION
@@ -0,0 +1 @@
+../../VERSION
\ No newline at end of file
diff --git a/python/damask/_config.py b/python/damask/_config.py
index 6dd6a8328..ff889bf5d 100644
--- a/python/damask/_config.py
+++ b/python/damask/_config.py
@@ -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,
diff --git a/python/damask/_configmaterial.py b/python/damask/_configmaterial.py
index 725567b7f..7a06a2c69 100644
--- a/python/damask/_configmaterial.py
+++ b/python/damask/_configmaterial.py
@@ -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:
diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index 6dc9879ce..f7acfe5aa 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -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')],
)
diff --git a/python/damask/_orientation.py b/python/damask/_orientation.py
index 534a9548d..dcc139b7c 100644
--- a/python/damask/_orientation.py
+++ b/python/damask/_orientation.py
@@ -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
diff --git a/python/damask/_result.py b/python/damask/_result.py
index 9195d2dd1..bf58ec160 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -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)
diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py
index 2963925c4..0e443ee62 100644
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@@ -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
diff --git a/python/damask/_table.py b/python/damask/_table.py
index 841842fc0..2d2c30c00 100644
--- a/python/damask/_table.py
+++ b/python/damask/_table.py
@@ -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
diff --git a/python/damask/_vtk.py b/python/damask/_vtk.py
index 4f2658cd7..6baa16214 100644
--- a/python/damask/_vtk.py
+++ b/python/damask/_vtk.py
@@ -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
diff --git a/python/damask/solver/_marc.py b/python/damask/solver/_marc.py
index 135736d14..8b7f7acba 100644
--- a/python/damask/solver/_marc.py
+++ b/python/damask/solver/_marc.py
@@ -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')
diff --git a/python/setup.cfg b/python/setup.cfg
new file mode 100644
index 000000000..321040658
--- /dev/null
+++ b/python/setup.cfg
@@ -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
diff --git a/python/setup.py b/python/setup.py
deleted file mode 100644
index abb8053a9..000000000
--- a/python/setup.py
+++ /dev/null
@@ -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',
- ],
-)
diff --git a/python/tests/reference/VTK/polyData.vtp b/python/tests/reference/VTK/polyData.vtp
index dc4b5f149..5f4606535 100644
--- a/python/tests/reference/VTK/polyData.vtp
+++ b/python/tests/reference/VTK/polyData.vtp
@@ -16,6 +16,17 @@
+
+ AQAAAACAAAB4AAAAVgAAAA==eF5jYICBhv2WfY9tLfuS7Ypk3PeDaCDf7okF3/7Vq1bZrV6lZQ+k94HEgHL2QHovUM7+iUUfiG0LlQdhkH77Ipnj9iB5qFp7kBjQDiBmcADRANsaLXM=
+
+
+ 0.74535601471
+
+
+ 2.4494897428
+
+
+
diff --git a/python/tests/test_ConfigMaterial.py b/python/tests/test_ConfigMaterial.py
index d3ea986c5..f003e254e 100644
--- a/python/tests/test_ConfigMaterial.py
+++ b/python/tests/test_ConfigMaterial.py
@@ -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):
diff --git a/python/tests/test_Grid.py b/python/tests/test_Grid.py
index 9fb2f310c..05344d28d 100644
--- a/python/tests/test_Grid.py
+++ b/python/tests/test_Grid.py
@@ -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()
diff --git a/python/tests/test_Orientation.py b/python/tests/test_Orientation.py
index 4a7b549fd..5f9b83e70 100644
--- a/python/tests/test_Orientation.py
+++ b/python/tests/test_Orientation.py
@@ -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,
diff --git a/python/tests/test_Result.py b/python/tests/test_Result.py
index 9cc8f5643..7e107494a 100644
--- a/python/tests/test_Result.py
+++ b/python/tests/test_Result.py
@@ -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):
diff --git a/python/tests/test_Rotation.py b/python/tests/test_Rotation.py
index a9b8b36f0..c9dfc68b8 100644
--- a/python/tests/test_Rotation.py
+++ b/python/tests/test_Rotation.py
@@ -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
diff --git a/python/tests/test_Table.py b/python/tests/test_Table.py
index 812f2848f..e530abe58 100644
--- a/python/tests/test_Table.py
+++ b/python/tests/test_Table.py
@@ -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]))
diff --git a/python/tests/test_VTK.py b/python/tests/test_VTK.py
index b0a7ef4c5..58855c831 100644
--- a/python/tests/test_VTK.py
+++ b/python/tests/test_VTK.py
@@ -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:
diff --git a/src/DAMASK_interface.f90 b/src/CLI.f90
similarity index 72%
rename from src/DAMASK_interface.f90
rename to src/CLI.f90
index 1a6bb3ee6..ff3d7349f 100644
--- a/src/DAMASK_interface.f90
+++ b/src/CLI.f90
@@ -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
#if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINORPETSC_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
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 82efe8748..a473069b9 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -6,12 +6,6 @@ endif()
file(GLOB damask-sources CONFIGURE_DEPENDS *.f90 *.c)
-# probably we should have a subfolder for MSC.Marc
-list(FILTER damask-sources EXCLUDE REGEX ".*CPFEM.f90")
-list(FILTER damask-sources EXCLUDE REGEX ".*DAMASK_Marc.*.f90")
-list(FILTER damask-sources EXCLUDE REGEX ".*commercialFEM_fileList.*.f90")
-
-
if(PROJECT_NAME STREQUAL "damask-grid")
set(executable-name "DAMASK_grid")
file(GLOB solver-sources CONFIGURE_DEPENDS grid/*.f90)
diff --git a/src/C_routines.c b/src/C_routines.c
index 3a1db91a0..37364543d 100644
--- a/src/C_routines.c
+++ b/src/C_routines.c
@@ -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) {
diff --git a/src/HDF5_utilities.f90 b/src/HDF5_utilities.f90
index 93de4053b..fcd2c189a 100644
--- a/src/HDF5_utilities.f90
+++ b/src/HDF5_utilities.f90
@@ -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
diff --git a/src/IO.f90 b/src/IO.f90
index 240c9e992..047d11add 100644
--- a/src/IO.f90
+++ b/src/IO.f90
@@ -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'
diff --git a/src/DAMASK_Marc.f90 b/src/Marc/DAMASK_Marc.f90
similarity index 87%
rename from src/DAMASK_Marc.f90
rename to src/Marc/DAMASK_Marc.f90
index 6e969ced4..28cdf9223 100644
--- a/src/DAMASK_Marc.f90
+++ b/src/Marc/DAMASK_Marc.f90
@@ -15,7 +15,7 @@
#define MARC4DAMASK Marc4DAMASK
#endif
-#include "prec.f90"
+#include "../prec.f90"
module DAMASK_interface
use prec
@@ -46,7 +46,7 @@ subroutine DAMASK_interface_init
integer :: ierr
character(len=pPathLen) :: wd
- print'(/,1x,a)', '<<<+- DAMASK_marc init -+>>>'
+ print'(/,1x,a)', '<<<+- DAMASK_Marc init -+>>>'
print*, 'Roters et al., Computational Materials Science 158:420–478, 2019'
print*, 'https://doi.org/10.1016/j.commatsci.2018.04.030'
@@ -139,8 +139,55 @@ end function solverIsSymmetric
end module DAMASK_interface
-
-#include "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
diff --git a/src/Marc/discretization_Marc.f90 b/src/Marc/discretization_Marc.f90
index fd6b8699d..c1525b05e 100644
--- a/src/Marc/discretization_Marc.f90
+++ b/src/Marc/discretization_Marc.f90
@@ -136,7 +136,7 @@ end subroutine discretization_Marc_updateNodeAndIpCoords
!--------------------------------------------------------------------------------------------------
!> @brief Calculate and set current nodal and IP positions (including cell nodes)
!--------------------------------------------------------------------------------------------------
-function discretization_marc_FEM2DAMASK_cell(IP_FEM,elem_FEM) result(cell)
+function discretization_Marc_FEM2DAMASK_cell(IP_FEM,elem_FEM) result(cell)
integer, intent(in) :: IP_FEM, elem_FEM
integer :: cell
@@ -147,7 +147,7 @@ function discretization_marc_FEM2DAMASK_cell(IP_FEM,elem_FEM) result(cell)
cell = (discretization_Marc_FEM2DAMASK_elem(elem_FEM)-1)*discretization_nIPs + IP_FEM
-end function discretization_marc_FEM2DAMASK_cell
+end function discretization_Marc_FEM2DAMASK_cell
!--------------------------------------------------------------------------------------------------
@@ -1212,5 +1212,4 @@ logical function containsRange(str,chunkPos)
end function containsRange
-
end module discretization_Marc
diff --git a/src/element.f90 b/src/Marc/element.f90
similarity index 88%
rename from src/element.f90
rename to src/Marc/element.f90
index c8e3b0416..295a41547 100644
--- a/src/element.f90
+++ b/src/Marc/element.f90
@@ -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
diff --git a/src/Marc/include/concom2022.1 b/src/Marc/include/concom2022.1
new file mode 100644
index 000000000..86cd4440c
--- /dev/null
+++ b/src/Marc/include/concom2022.1
@@ -0,0 +1,464 @@
+! 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/)
+!!
diff --git a/src/Marc/include/creeps2022.1 b/src/Marc/include/creeps2022.1
new file mode 100644
index 000000000..8fa4c8401
--- /dev/null
+++ b/src/Marc/include/creeps2022.1
@@ -0,0 +1,72 @@
+! 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/)
+!!
diff --git a/src/CPFEM.f90 b/src/Marc/materialpoint_Marc.f90
similarity index 66%
rename from src/CPFEM.f90
rename to src/Marc/materialpoint_Marc.f90
index 37e4ba737..79b06b80d 100644
--- a/src/CPFEM.f90
+++ b/src/Marc/materialpoint_Marc.f90
@@ -1,9 +1,9 @@
!--------------------------------------------------------------------------------------------------
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief CPFEM engine
+!> @brief materialpoint engine
!--------------------------------------------------------------------------------------------------
-module CPFEM
+module materialpoint_Marc
use DAMASK_interface
use prec
use IO
@@ -21,30 +21,30 @@ module CPFEM
use homogenization
use discretization
- use discretization_marc
+ use discretization_Marc
implicit none
private
real(pReal), dimension (:,:,:), allocatable, private :: &
- CPFEM_cs !< Cauchy stress
+ materialpoint_cs !< Cauchy stress
real(pReal), dimension (:,:,:,:), allocatable, private :: &
- CPFEM_dcsdE !< Cauchy stress tangent
+ materialpoint_dcsdE !< Cauchy stress tangent
real(pReal), dimension (:,:,:,:), allocatable, private :: &
- CPFEM_dcsdE_knownGood !< known good tangent
+ materialpoint_dcsdE_knownGood !< known good tangent
integer, public :: &
cycleCounter = 0 !< needs description
integer, parameter, public :: &
- CPFEM_CALCRESULTS = 2**0, &
- 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
diff --git a/src/YAML_parse.f90 b/src/YAML_parse.f90
index e589758c9..bfce06bc9 100644
--- a/src/YAML_parse.f90
+++ b/src/YAML_parse.f90
@@ -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)
diff --git a/src/YAML_types.f90 b/src/YAML_types.f90
index d7ca71cbb..857b24bd0 100644
--- a/src/YAML_types.f90
+++ b/src/YAML_types.f90
@@ -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
diff --git a/src/commercialFEM_fileList.f90 b/src/commercialFEM_fileList.f90
deleted file mode 100644
index 8dbbea706..000000000
--- a/src/commercialFEM_fileList.f90
+++ /dev/null
@@ -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"
diff --git a/src/config.f90 b/src/config.f90
index aaf6fee1a..78723c19f 100644
--- a/src/config.f90
+++ b/src/config.f90
@@ -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 .yaml.
+!> @brief Read material.yaml.
!--------------------------------------------------------------------------------------------------
subroutine parse_material()
diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90
index 39870a8ff..824d867c5 100644
--- a/src/grid/DAMASK_grid.f90
+++ b/src/grid/DAMASK_grid.f90
@@ -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
diff --git a/src/VTI.f90 b/src/grid/VTI.f90
similarity index 100%
rename from src/VTI.f90
rename to src/grid/VTI.f90
diff --git a/src/base64.f90 b/src/grid/base64.f90
similarity index 100%
rename from src/base64.f90
rename to src/grid/base64.f90
diff --git a/src/grid/discretization_grid.f90 b/src/grid/discretization_grid.f90
index 3cd779ec0..ddb36a246 100644
--- a/src/grid/discretization_grid.f90
+++ b/src/grid/discretization_grid.f90
@@ -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
diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90
index 3c42c8c23..53d788987 100644
--- a/src/grid/grid_mech_FEM.f90
+++ b/src/grid/grid_mech_FEM.f90
@@ -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'
diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90
index 2f2b73f01..c0b85d00e 100644
--- a/src/grid/grid_mech_spectral_basic.f90
+++ b/src/grid/grid_mech_spectral_basic.f90
@@ -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'
diff --git a/src/grid/grid_mech_spectral_polarisation.f90 b/src/grid/grid_mech_spectral_polarisation.f90
index b72cc4232..ec27c7390 100644
--- a/src/grid/grid_mech_spectral_polarisation.f90
+++ b/src/grid/grid_mech_spectral_polarisation.f90
@@ -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'
diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90
index 6bbeabf00..8483fe336 100644
--- a/src/grid/grid_thermal_spectral.f90
+++ b/src/grid/grid_thermal_spectral.f90
@@ -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')
diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90
index 525f68d7e..c8321f83f 100644
--- a/src/grid/spectral_utilities.f90
+++ b/src/grid/spectral_utilities.f90
@@ -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
diff --git a/src/zlib.f90 b/src/grid/zlib.f90
similarity index 100%
rename from src/zlib.f90
rename to src/grid/zlib.f90
diff --git a/src/lattice.f90 b/src/lattice.f90
index 79e3c1615..afff2a309 100644
--- a/src/lattice.f90
+++ b/src/lattice.f90
@@ -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)
diff --git a/src/material.f90 b/src/material.f90
index 3ff280b0d..eafc411cd 100644
--- a/src/material.f90
+++ b/src/material.f90
@@ -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
diff --git a/src/CPFEM2.f90 b/src/materialpoint.f90
similarity index 78%
rename from src/CPFEM2.f90
rename to src/materialpoint.f90
index b24ba5480..d83307738 100644
--- a/src/CPFEM2.f90
+++ b/src/materialpoint.f90
@@ -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
diff --git a/src/math.f90 b/src/math.f90
index 75b9ddea2..25c90ccf4 100644
--- a/src/math.f90
+++ b/src/math.f90
@@ -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])
diff --git a/src/mesh/DAMASK_mesh.f90 b/src/mesh/DAMASK_mesh.f90
index 065eca1cb..f0f2a872e 100644
--- a/src/mesh/DAMASK_mesh.f90
+++ b/src/mesh/DAMASK_mesh.f90
@@ -10,11 +10,11 @@ program DAMASK_mesh
#include
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
diff --git a/src/mesh/discretization_mesh.f90 b/src/mesh/discretization_mesh.f90
index 70ee28343..b898c4e6b 100644
--- a/src/mesh/discretization_mesh.f90
+++ b/src/mesh/discretization_mesh.f90
@@ -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)
diff --git a/src/mesh/mesh_mech_FEM.f90 b/src/mesh/mesh_mech_FEM.f90
index 8cf9dbfa1..5f02011eb 100644
--- a/src/mesh/mesh_mech_FEM.f90
+++ b/src/mesh/mesh_mech_FEM.f90
@@ -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
diff --git a/src/phase_mechanical.f90 b/src/phase_mechanical.f90
index b13675e38..88b86a8d9 100644
--- a/src/phase_mechanical.f90
+++ b/src/phase_mechanical.f90
@@ -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
diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 155f54bf8..c883528ca 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -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
diff --git a/src/prec.f90 b/src/prec.f90
index d0753790e..73563d4f2 100644
--- a/src/prec.f90
+++ b/src/prec.f90
@@ -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
diff --git a/src/results.f90 b/src/results.f90
index 9fccff03e..bd7f7d34d 100644
--- a/src/results.f90
+++ b/src/results.f90
@@ -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
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
diff --git a/src/rotations.f90 b/src/rotations.f90
index 53f1fe976..5367f2c07 100644
--- a/src/rotations.f90
+++ b/src/rotations.f90
@@ -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
diff --git a/src/signals.f90 b/src/signals.f90
new file mode 100644
index 000000000..7db101f94
--- /dev/null
+++ b/src/signals.f90
@@ -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
diff --git a/src/system_routines.f90 b/src/system_routines.f90
index e0adf9dc0..2af1e12a9 100644
--- a/src/system_routines.f90
+++ b/src/system_routines.f90
@@ -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