Merge remote-tracking branch 'origin/development' into 231-no-petscscalar-and-_range
This commit is contained in:
commit
e6c2e73e03
|
@ -14,7 +14,7 @@
|
|||
# ignore files from MSC.Marc in language statistics
|
||||
install/MarcMentat/** linguist-vendored
|
||||
src/Marc/include/* linguist-vendored
|
||||
install/MarcMentat/apply_DAMASK_modifications.py linguist-vendored=false
|
||||
install/MarcMentat/MSC_modifications.py linguist-vendored=false
|
||||
|
||||
# ignore reference files for tests in language statistics
|
||||
python/tests/reference/** linguist-vendored
|
||||
|
|
|
@ -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/2022.2"
|
||||
MSC: "FEM/MSC/2022.3"
|
||||
IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
|
||||
HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
|
||||
|
||||
|
|
2
PRIVATE
2
PRIVATE
|
@ -1 +1 @@
|
|||
Subproject commit ecfe3b3f057f4f81b3b1a12399bf238bc2546de7
|
||||
Subproject commit e9254133c1e9ea3855a4fd17078d4c6f7d8728b1
|
|
@ -1,4 +1,4 @@
|
|||
type: externalheat
|
||||
|
||||
f_T: [1, 1, 0, 0]
|
||||
t_n: [0, 500, 500.001, 1000]
|
||||
f: [1, 1, 0, 0]
|
||||
t: [0, 500, 500.001, 1000]
|
||||
|
|
|
@ -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 @@
|
||||
$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
|
|
@ -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 @@
|
||||
$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
|
|
@ -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 @@
|
||||
$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 $DIRJOB/*_genmod.f90
|
|
@ -0,0 +1,75 @@
|
|||
---
|
||||
+++
|
||||
@@ -166,6 +166,15 @@
|
||||
MARC_COSIM_LIB="$MSCCOSIM_HOME/CoSim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
|
||||
fi
|
||||
|
||||
+# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
|
||||
+H5FC=$(h5fc -shlib -show)
|
||||
+if [[ "$H5FC" == *"$dir is"* ]]; then
|
||||
+ H5FC=$(echo $(echo "$H5FC" | tail -n1) | sed -e "s/\-shlib/-fPIC -qopenmp/g")
|
||||
+ H5FC=${H5FC%-lmpifort*}
|
||||
+fi
|
||||
+HDF5_LIB=${H5FC//*ifort/}
|
||||
+FCOMP="$H5FC"
|
||||
+
|
||||
# AEM
|
||||
if test "$MARCDLLOUTDIR" = ""; then
|
||||
DLLOUTDIR="$MARC_LIB"
|
||||
@@ -594,7 +603,7 @@
|
||||
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 +616,7 @@
|
||||
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 +630,29 @@
|
||||
# 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 +810,7 @@
|
||||
|
||||
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 "$AEM_DLL" -eq 1
|
|
@ -0,0 +1,517 @@
|
|||
---
|
||||
+++
|
||||
@@ -136,6 +136,11 @@
|
||||
# is created. For job running in the background, the log #
|
||||
# file is always created. Default is "yes" #
|
||||
##############################################################################
|
||||
+# remove all Mentat paths from LD_LIBRARY_PATH
|
||||
+LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2022.2+([!(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
|
||||
# set DIR to the directory in which this script is
|
||||
REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIR=`dirname $REALCOM`
|
||||
@@ -302,7 +307,23 @@
|
||||
|
||||
. "$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 +426,7 @@
|
||||
did=
|
||||
vid=
|
||||
user=
|
||||
-usersubname=
|
||||
+usernoext=
|
||||
objs=
|
||||
qid=background
|
||||
cpu=
|
||||
@@ -676,50 +697,19 @@
|
||||
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"
|
||||
@@ -1207,12 +1197,12 @@
|
||||
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"
|
||||
@@ -1531,7 +1521,7 @@
|
||||
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 +1554,7 @@
|
||||
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 +1677,7 @@
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
- $ECHO "User subroutine name ($usersubname)? $ECHOTXT"
|
||||
+ $ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
if test "$value"
|
||||
then
|
||||
@@ -1696,50 +1686,19 @@
|
||||
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
|
||||
+ usernoext=$user
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
@@ -2274,11 +2233,12 @@
|
||||
#
|
||||
# user subroutine used
|
||||
#
|
||||
+# add DAMASK options for linking
|
||||
+ DAMASK="-lstdc++"
|
||||
|
||||
if test "$user"
|
||||
then
|
||||
-# program=$user.marc
|
||||
- program=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ program=$usernoext.marc
|
||||
case $program in
|
||||
\/* | \.\/*)
|
||||
bd=
|
||||
@@ -2391,7 +2351,7 @@
|
||||
fi
|
||||
if test "$user"
|
||||
then
|
||||
- execpath=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
@@ -3274,44 +3234,27 @@
|
||||
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=$usernoext.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
|
||||
|
||||
|
||||
@@ -3331,6 +3274,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3344,6 +3288,9 @@
|
||||
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 +3337,7 @@
|
||||
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 +3503,7 @@
|
||||
# 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 +3516,21 @@
|
||||
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 $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3593,39 +3540,27 @@
|
||||
if test "$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
|
||||
|
||||
|
||||
@@ -3645,6 +3580,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3686,6 +3622,9 @@
|
||||
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
|
||||
@@ -3779,7 +3718,7 @@
|
||||
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 +3843,7 @@
|
||||
# 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 +3856,20 @@
|
||||
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 $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3940,37 +3879,25 @@
|
||||
if test "$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
|
||||
|
||||
|
||||
@@ -3990,6 +3917,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -4030,7 +3958,9 @@
|
||||
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
|
||||
@@ -4149,7 +4079,7 @@
|
||||
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 $rmdll = yes;then
|
|
@ -0,0 +1,517 @@
|
|||
---
|
||||
+++
|
||||
@@ -136,6 +136,11 @@
|
||||
# is created. For job running in the background, the log #
|
||||
# file is always created. Default is "yes" #
|
||||
##############################################################################
|
||||
+# remove all Mentat paths from LD_LIBRARY_PATH
|
||||
+LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2022.2+([!(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
|
||||
# set DIR to the directory in which this script is
|
||||
REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIR=`dirname $REALCOM`
|
||||
@@ -302,7 +307,23 @@
|
||||
|
||||
. "$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 +426,7 @@
|
||||
did=
|
||||
vid=
|
||||
user=
|
||||
-usersubname=
|
||||
+usernoext=
|
||||
objs=
|
||||
qid=background
|
||||
cpu=
|
||||
@@ -676,50 +697,19 @@
|
||||
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"
|
||||
@@ -1207,12 +1197,12 @@
|
||||
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"
|
||||
@@ -1531,7 +1521,7 @@
|
||||
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 +1554,7 @@
|
||||
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 +1677,7 @@
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
- $ECHO "User subroutine name ($usersubname)? $ECHOTXT"
|
||||
+ $ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
if test "$value"
|
||||
then
|
||||
@@ -1696,50 +1686,19 @@
|
||||
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
|
||||
+ usernoext=$user
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
@@ -2274,11 +2233,12 @@
|
||||
#
|
||||
# user subroutine used
|
||||
#
|
||||
+# add DAMASK options for linking
|
||||
+ DAMASK="-lstdc++"
|
||||
|
||||
if test "$user"
|
||||
then
|
||||
-# program=$user.marc
|
||||
- program=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ program=$usernoext.marc
|
||||
case $program in
|
||||
\/* | \.\/*)
|
||||
bd=
|
||||
@@ -2391,7 +2351,7 @@
|
||||
fi
|
||||
if test "$user"
|
||||
then
|
||||
- execpath=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
@@ -3274,44 +3234,27 @@
|
||||
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=$usernoext.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
|
||||
|
||||
|
||||
@@ -3331,6 +3274,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3344,6 +3288,9 @@
|
||||
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 +3337,7 @@
|
||||
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 +3503,7 @@
|
||||
# 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 +3516,21 @@
|
||||
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 $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3593,39 +3540,27 @@
|
||||
if test "$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
|
||||
|
||||
|
||||
@@ -3645,6 +3580,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3686,6 +3622,9 @@
|
||||
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
|
||||
@@ -3779,7 +3718,7 @@
|
||||
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 +3843,7 @@
|
||||
# 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 +3856,20 @@
|
||||
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 $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3940,37 +3879,25 @@
|
||||
if test "$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
|
||||
|
||||
|
||||
@@ -3990,6 +3917,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -4030,7 +3958,9 @@
|
||||
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
|
||||
@@ -4149,7 +4079,7 @@
|
||||
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 $rmdll = yes;then
|
|
@ -0,0 +1,517 @@
|
|||
---
|
||||
+++
|
||||
@@ -136,6 +136,11 @@
|
||||
# is created. For job running in the background, the log #
|
||||
# file is always created. Default is "yes" #
|
||||
##############################################################################
|
||||
+# remove all Mentat paths from LD_LIBRARY_PATH
|
||||
+LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2022.2+([!(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
|
||||
# set DIR to the directory in which this script is
|
||||
REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIR=`dirname $REALCOM`
|
||||
@@ -302,7 +307,23 @@
|
||||
|
||||
. "$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 +426,7 @@
|
||||
did=
|
||||
vid=
|
||||
user=
|
||||
-usersubname=
|
||||
+usernoext=
|
||||
objs=
|
||||
qid=background
|
||||
cpu=
|
||||
@@ -676,50 +697,19 @@
|
||||
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"
|
||||
@@ -1207,12 +1197,12 @@
|
||||
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"
|
||||
@@ -1531,7 +1521,7 @@
|
||||
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 +1554,7 @@
|
||||
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 +1677,7 @@
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
- $ECHO "User subroutine name ($usersubname)? $ECHOTXT"
|
||||
+ $ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
if test "$value"
|
||||
then
|
||||
@@ -1696,50 +1686,19 @@
|
||||
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
|
||||
+ usernoext=$user
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
@@ -2274,11 +2233,12 @@
|
||||
#
|
||||
# user subroutine used
|
||||
#
|
||||
+# add DAMASK options for linking
|
||||
+ DAMASK="-lstdc++"
|
||||
|
||||
if test "$user"
|
||||
then
|
||||
-# program=$user.marc
|
||||
- program=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ program=$usernoext.marc
|
||||
case $program in
|
||||
\/* | \.\/*)
|
||||
bd=
|
||||
@@ -2391,7 +2351,7 @@
|
||||
fi
|
||||
if test "$user"
|
||||
then
|
||||
- execpath=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
@@ -3274,44 +3234,27 @@
|
||||
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=$usernoext.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
|
||||
|
||||
|
||||
@@ -3331,6 +3274,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3344,6 +3288,9 @@
|
||||
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 +3337,7 @@
|
||||
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 +3503,7 @@
|
||||
# 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 +3516,21 @@
|
||||
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 $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3593,39 +3540,27 @@
|
||||
if test "$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
|
||||
|
||||
|
||||
@@ -3645,6 +3580,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3686,6 +3622,9 @@
|
||||
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
|
||||
@@ -3779,7 +3718,7 @@
|
||||
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 +3843,7 @@
|
||||
# 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 +3856,20 @@
|
||||
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 $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3940,37 +3879,25 @@
|
||||
if test "$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
|
||||
|
||||
|
||||
@@ -3990,6 +3917,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -4030,7 +3958,9 @@
|
||||
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
|
||||
@@ -4149,7 +4079,7 @@
|
||||
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 $rmdll = yes;then
|
|
@ -0,0 +1,24 @@
|
|||
---
|
||||
+++
|
||||
@@ -1,18 +1,5 @@
|
||||
#!/bin/sh
|
||||
-# This script opens a window running an editor. The default window is an
|
||||
-# xterm, and the default editor is vi. These may be customized.
|
||||
+# This script opens a window running an editor.
|
||||
+# The command to invoke the editor is specified during DAMASK installation
|
||||
|
||||
-dir=
|
||||
-for d in /usr/bin /usr/bin/X11; do
|
||||
- if test -x "$d/xterm"; then
|
||||
- dir="$d"
|
||||
- break
|
||||
- fi
|
||||
-done
|
||||
-
|
||||
-if test -z "$dir"; then
|
||||
- echo "$0: Could not find xterm"
|
||||
- exit 1
|
||||
-fi
|
||||
-
|
||||
-"$dir/xterm" -T "vi $*" -n "vi $*" -e vi $*
|
||||
+%EDITOR% $*
|
|
@ -0,0 +1,38 @@
|
|||
---
|
||||
+++
|
||||
@@ -63,10 +63,10 @@
|
||||
if [ "$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 +91,7 @@
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
+ srcfile=${srcfile%.*}".marc"
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
@@ -189,12 +190,12 @@
|
||||
unset PYTHONPATH
|
||||
|
||||
if [ "$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 $gpu
|
|
@ -0,0 +1,38 @@
|
|||
---
|
||||
+++
|
||||
@@ -63,10 +63,10 @@
|
||||
if [ "$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 +91,7 @@
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
+ srcfile=${srcfile%.*}".marc"
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
@@ -189,12 +190,12 @@
|
||||
unset PYTHONPATH
|
||||
|
||||
if [ "$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 $gpu
|
|
@ -0,0 +1,38 @@
|
|||
---
|
||||
+++
|
||||
@@ -63,10 +63,10 @@
|
||||
if [ "$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 +91,7 @@
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
+ srcfile=${srcfile%.*}".marc"
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
@@ -189,12 +190,12 @@
|
||||
unset PYTHONPATH
|
||||
|
||||
if [ "$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
|
|
@ -0,0 +1,158 @@
|
|||
---
|
||||
+++
|
||||
@@ -261,11 +261,18 @@
|
||||
}
|
||||
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 16 4
|
||||
@@ -1207,6 +1214,135 @@
|
||||
}
|
||||
|
||||
|
||||
+#--------------------------------------------------------------------------------------------------
|
||||
+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 "O3 / 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 {
|
||||
|
|
@ -0,0 +1,262 @@
|
|||
#!/usr/bin/env python3
|
||||
|
||||
import sys
|
||||
import os
|
||||
import re
|
||||
import time
|
||||
import tempfile
|
||||
from optparse import OptionParser
|
||||
|
||||
import numpy as np
|
||||
|
||||
import damask
|
||||
|
||||
script_name = os.path.splitext(os.path.basename(__file__))[0]
|
||||
script_id = ' '.join([script_name,damask.version])
|
||||
|
||||
# Convert .mfd file into a usable format
|
||||
# Broken into labeled sections (eg. nodes, links, etc)
|
||||
# Each section has a list of labeled elements with formatted numerical data
|
||||
def parseMFD(dat):
|
||||
formatted = []
|
||||
section = 0
|
||||
formatted.append({'label': 'header', 'uid': -1, 'els': []})
|
||||
# in between =beg= and =end= part of file
|
||||
in_block = False
|
||||
for line in dat:
|
||||
if in_block: # currently in a section
|
||||
# lines that start with a space are numerical data
|
||||
if line[0] == ' ':
|
||||
formatted[section]['els'].append([])
|
||||
|
||||
# grab numbers
|
||||
nums = re.split(r'\s+', line.strip())
|
||||
|
||||
for num in nums:
|
||||
# floating point has format ' -x.xxxxxxxxxxxxe+yy'
|
||||
# scientific notation is used for float
|
||||
if (len(num) >= 4) and (num[-4] == 'e'):
|
||||
formatted[section]['els'][-1].append(float(num))
|
||||
else: # integer
|
||||
formatted[section]['els'][-1].append(int(num))
|
||||
else: # not numerical data, so it is a label for an element or section end
|
||||
if line[0] == '=' and re.search(r'=end=$', line) is not None: # End of section, avoiding regex if possible
|
||||
in_block = False
|
||||
else:
|
||||
formatted[section]['els'].append([])
|
||||
formatted[section]['els'][-1] = line
|
||||
|
||||
else: # Not in a section, we are looking for a =beg= now
|
||||
search = re.search(r'=beg=\s+(\d+)\s\((.*?)\)', line)
|
||||
if search is not None: # found start of a new section
|
||||
section += 1
|
||||
in_block = True
|
||||
formatted.append({'label': search.group(2), 'uid': int(search.group(1)), 'els': []})
|
||||
else: # No =beg= found, probably in the header
|
||||
# Either header or somthing we didn't plan for - just save the line so it isn't lost
|
||||
if formatted[section]['uid'] > 0:
|
||||
section += 1
|
||||
formatted.append({'label': '', 'uid': -2, 'els': []}) # make dummy section to store unrecognized data
|
||||
formatted[section]['els'].append(line)
|
||||
|
||||
return formatted
|
||||
|
||||
def asMFD(mfd_data):
|
||||
result = ''
|
||||
for section in mfd_data:
|
||||
if section['uid'] > 0:
|
||||
result += '=beg={0:5d} ({1})\n'.format(section['uid'], section['label'])
|
||||
for el in section['els']:
|
||||
if type(el) == str:
|
||||
result += el
|
||||
elif type(el) == list:
|
||||
for num in el:
|
||||
if type(num) == int:
|
||||
result += '{:20d}'.format(num)
|
||||
elif type(num) == float:
|
||||
result += '{:20.12e}'.format(num)
|
||||
else:
|
||||
print(f'WARNING: encountered unknown type: {type(el)}')
|
||||
result += '\n'
|
||||
else:
|
||||
print(f'WARNING: encountered unknown type: {type(el)}')
|
||||
if section['uid'] > 0:
|
||||
result += '=end=\n'
|
||||
return result.strip()
|
||||
|
||||
|
||||
def add_servoLinks(mfd_data,active=[True,True,True]): # directions on which to add PBC
|
||||
base = ['x','y','z']
|
||||
box = {'min': np.zeros(3,dtype='d'),
|
||||
'max': np.zeros(3,dtype='d'),
|
||||
'delta': np.zeros(3,dtype='d'),
|
||||
}
|
||||
|
||||
mfd_dict = {}
|
||||
for i in range(len(mfd_data)):
|
||||
mfd_dict[mfd_data[i]['label']] = i
|
||||
|
||||
NodeCoords = np.array(mfd_data[mfd_dict['nodes']]['els'][1::4])[:,1:4]
|
||||
Nnodes = NodeCoords.shape[0]
|
||||
|
||||
box['min'] = NodeCoords.min(axis=0) # find the bounding box
|
||||
box['max'] = NodeCoords.max(axis=0)
|
||||
box['delta'] = box['max']-box['min']
|
||||
for coord in range(3): # calc the dimension of the bounding box
|
||||
if box['delta'][coord] != 0.0:
|
||||
for extremum in ['min','max']:
|
||||
rounded = round(box[extremum][coord]*1e+15/box['delta'][coord]) * \
|
||||
1e-15*box['delta'][coord] # rounding to 1e-15 of dimension
|
||||
box[extremum][coord] = 0.0 if rounded == 0.0 else rounded # get rid of -0.0 (negative zeros)
|
||||
baseNode = {}
|
||||
linkNodes = []
|
||||
|
||||
#-------------------------------------------------------------------------------------------------
|
||||
# loop over all nodes
|
||||
for node in range(Nnodes):
|
||||
key = {}
|
||||
maxFlag = [False, False, False]
|
||||
Nmax = 0
|
||||
Nmin = 0
|
||||
for coord in range(3): # for each direction
|
||||
if box['delta'][coord] != 0.0:
|
||||
rounded = round(NodeCoords[node,coord]*1e+15/box['delta'][coord]) * \
|
||||
1e-15*box['delta'][coord] # rounding to 1e-15 of dimension
|
||||
NodeCoords[node,coord] = 0.0 if rounded == 0.0 else rounded # get rid of -0.0 (negative zeros)
|
||||
key[base[coord]] = "%.8e"%NodeCoords[node,coord] # translate position to string
|
||||
if (key[base[coord]] == "%.8e"%box['min'][coord]): # compare to min of bounding box (i.e. is on outer face?)
|
||||
Nmin += 1 # count outer (back) face membership
|
||||
elif (key[base[coord]] == "%.8e"%box['max'][coord]): # compare to max of bounding box (i.e. is on outer face?)
|
||||
Nmax += 1 # count outer (front) face membership
|
||||
maxFlag[coord] = True # remember face membership (for linked nodes)
|
||||
|
||||
if Nmin > 0: # node is on a back face
|
||||
# prepare for any non-existing entries in the data structure
|
||||
if key['x'] not in baseNode.keys():
|
||||
baseNode[key['x']] = {}
|
||||
if key['y'] not in baseNode[key['x']].keys():
|
||||
baseNode[key['x']][key['y']] = {}
|
||||
if key['z'] not in baseNode[key['x']][key['y']].keys():
|
||||
baseNode[key['x']][key['y']][key['z']] = 0
|
||||
|
||||
baseNode[key['x']][key['y']][key['z']] = node+1 # remember the base node id
|
||||
|
||||
if Nmax > 0 and Nmax >= Nmin: # node is on at least as many front than back faces
|
||||
if any([maxFlag[i] and active[i] for i in range(3)]):
|
||||
linkNodes.append({'id':node+1,'coord':NodeCoords[node],'faceMember':[maxFlag[i] and active[i] for i in range(3)]})
|
||||
|
||||
mfd_data[mfd_dict['entities']]['els'][0][0] += len(linkNodes) * 3
|
||||
|
||||
baseCorner = baseNode["%.8e"%box['min'][0]]["%.8e"%box['min'][1]]["%.8e"%box['min'][2]] # detect ultimate base node
|
||||
|
||||
links = {'uid': 1705, 'label': 'links', 'els': [[7,0],[9,0]]}
|
||||
linkID = 0
|
||||
for node in linkNodes: # loop over all linked nodes
|
||||
linkCoord = [node['coord']] # start list of control node coords with my coords
|
||||
for dir in range(3): # check for each direction
|
||||
if node['faceMember'][dir]: # me on this front face
|
||||
linkCoord[0][dir] = box['min'][dir] # project me onto rear face along dir
|
||||
linkCoord.append(np.array(box['min'])) # append base corner
|
||||
linkCoord[-1][dir] = box['max'][dir] # stretch it to corresponding control leg of "dir"
|
||||
|
||||
nLinks = len(linkCoord)
|
||||
for dof in [1,2,3]:
|
||||
tied_node = node['id']
|
||||
nterms = 1 + nLinks
|
||||
|
||||
linkID += 1
|
||||
# Link header
|
||||
links['els'].append('link{0}\n'.format(linkID))
|
||||
links['els'].append([linkID, 1])
|
||||
links['els'].append([0])
|
||||
links['els'].append([0])
|
||||
links['els'].append([0, 0, 0, tied_node])
|
||||
|
||||
# these need to be put in groups of four
|
||||
link_payload = [dof, 0, nterms]
|
||||
|
||||
# Individual node contributions (node, dof, coef.)
|
||||
for i in range(nterms):
|
||||
if i == nLinks:
|
||||
link_payload.append(baseCorner)
|
||||
else:
|
||||
link_payload.append(baseNode["%.8e"%linkCoord[i][0]]["%.8e"%linkCoord[i][1]]["%.8e"%linkCoord[i][2]])
|
||||
for i in range(nterms):
|
||||
link_payload.append(dof)
|
||||
for i in range(nterms):
|
||||
if i == nLinks:
|
||||
link_payload.append(1.0 - nLinks)
|
||||
else:
|
||||
link_payload.append(1.0)
|
||||
|
||||
# Needs to be formatted 4 data points per row, character width of 20, so 80 total
|
||||
for j in range(0, len(link_payload), 4):
|
||||
links['els'].append(link_payload[j:j+4])
|
||||
if j+4 < len(link_payload):
|
||||
links['els'].append(link_payload[j+4:])
|
||||
|
||||
i = 0
|
||||
while i < len(mfd_data) and mfd_data[i]['uid'] < 1705: i += 1
|
||||
|
||||
if mfd_data[i]['uid'] == 1705: del mfd_data[i]
|
||||
mfd_data.insert(i, links)
|
||||
|
||||
|
||||
#--------------------------------------------------------------------------------------------------
|
||||
# MAIN
|
||||
#--------------------------------------------------------------------------------------------------
|
||||
|
||||
parser = OptionParser(usage='%prog options [file[s]]', description = """
|
||||
Set up servo linking to achieve periodic boundary conditions for a regular hexahedral mesh.
|
||||
Use *py_connection to operate on model presently opened in MSC.Mentat.
|
||||
""", version = script_id)
|
||||
|
||||
parser.add_option('-p', '--port',
|
||||
type = int, metavar = 'int', default = None,
|
||||
help = 'Mentat connection port')
|
||||
parser.add_option('-x',
|
||||
action = 'store_false', default = True,
|
||||
help = 'no PBC along x direction')
|
||||
parser.add_option('-y',
|
||||
action = 'store_false', default = True,
|
||||
help = 'no PBC along y direction')
|
||||
parser.add_option('-z',
|
||||
action = 'store_false', default = True,
|
||||
help = 'no PBC along z direction')
|
||||
|
||||
(options, filenames) = parser.parse_args()
|
||||
|
||||
remote = options.port is not None
|
||||
|
||||
if remote and filenames != []:
|
||||
parser.error('file can not be specified when port is given.')
|
||||
if filenames == []: filenames = [None]
|
||||
|
||||
if remote:
|
||||
sys.path.append(str(damask.solver.Marc().library_path))
|
||||
import py_mentat
|
||||
|
||||
print(script_name+': waiting to connect...')
|
||||
filenames = [os.path.join(tempfile._get_default_tempdir(), next(tempfile._get_candidate_names()) + '.mfd')]
|
||||
try:
|
||||
py_mentat.py_connect('',options.port)
|
||||
py_mentat.py_send('*set_save_formatted on')
|
||||
py_mentat.py_send('*save_as_model "{}" yes'.format(filenames[0]))
|
||||
py_mentat.py_get_int("nnodes()")
|
||||
except py_mentat.InputError as err:
|
||||
print(f'{err}. Try Tools/Python/"Run as Separate Process" & "Initiate".')
|
||||
sys.exit(-1)
|
||||
print( 'connected...')
|
||||
|
||||
for name in filenames:
|
||||
while remote and not os.path.exists(name): time.sleep(0.5)
|
||||
with open( name,'r') if name is not None else sys.stdin as file_in:
|
||||
print(script_name+': '+name)
|
||||
mfd = parseMFD(file_in)
|
||||
|
||||
add_servoLinks(mfd,[options.x,options.y,options.z])
|
||||
with open( name,'w') if name is not None else sys.stdout as file_out:
|
||||
file_out.write(asMFD(mfd))
|
||||
|
||||
if remote:
|
||||
py_mentat.py_send('*open_model "{}"'.format(filenames[0]))
|
|
@ -7,8 +7,8 @@ from optparse import OptionParser
|
|||
|
||||
import damask
|
||||
|
||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
||||
scriptID = ' '.join([scriptName,damask.version])
|
||||
script_name = os.path.splitext(os.path.basename(__file__))[0]
|
||||
script_id = ' '.join([script_name,damask.version])
|
||||
|
||||
#-------------------------------------------------------------------------------------------------
|
||||
def outMentat(cmd,locals):
|
||||
|
@ -45,7 +45,7 @@ def output(cmds,locals,dest):
|
|||
#-------------------------------------------------------------------------------------------------
|
||||
def init():
|
||||
return [
|
||||
"|"+' '.join([scriptID] + sys.argv[1:]),
|
||||
"|"+' '.join([script_id] + sys.argv[1:]),
|
||||
"*draw_manual", # prevent redrawing in Mentat, should be much faster
|
||||
"*new_model yes",
|
||||
"*reset",
|
||||
|
@ -170,7 +170,7 @@ def initial_conditions(material):
|
|||
parser = OptionParser(usage='%prog options [file[s]]', description = """
|
||||
Generate MSC.Marc FE hexahedral mesh from geom file.
|
||||
|
||||
""", version = scriptID)
|
||||
""", version = script_id)
|
||||
|
||||
parser.add_option('-p', '--port',
|
||||
dest = 'port',
|
||||
|
@ -194,7 +194,7 @@ if options.port is not None:
|
|||
if filenames == []: filenames = [None]
|
||||
|
||||
for name in filenames:
|
||||
print(scriptName+': '+name)
|
||||
print(script_name+': '+name)
|
||||
|
||||
geom = damask.Grid.load(StringIO(''.join(sys.stdin.read())) if name is None else name)
|
||||
material = geom.material.flatten(order='F')
|
||||
|
@ -211,11 +211,11 @@ for name in filenames:
|
|||
'*draw_automatic',
|
||||
]
|
||||
|
||||
outputLocals = {}
|
||||
output_locals = {}
|
||||
if options.port:
|
||||
py_mentat.py_connect('',options.port)
|
||||
output(cmds,outputLocals,'Mentat')
|
||||
output(cmds,output_locals,'Mentat')
|
||||
py_mentat.py_disconnect()
|
||||
else:
|
||||
with sys.stdout if name is None else open(os.path.splitext(name)[0]+'.proc','w') as f:
|
||||
output(cmds,outputLocals,f)
|
||||
output(cmds,output_locals,f)
|
|
@ -1,262 +0,0 @@
|
|||
#!/usr/bin/env python3
|
||||
|
||||
import sys
|
||||
import os
|
||||
import re
|
||||
import time
|
||||
import tempfile
|
||||
from optparse import OptionParser
|
||||
|
||||
import numpy as np
|
||||
|
||||
import damask
|
||||
|
||||
scriptName = os.path.splitext(os.path.basename(__file__))[0]
|
||||
scriptID = ' '.join([scriptName,damask.version])
|
||||
|
||||
# Convert .mfd file into a usable format
|
||||
# Broken into labeled sections (eg. nodes, links, etc)
|
||||
# Each section has a list of labeled elements with formatted numerical data
|
||||
def parseMFD(dat):
|
||||
formatted = []
|
||||
section = 0
|
||||
formatted.append({'label': 'header', 'uid': -1, 'els': []})
|
||||
# in between =beg= and =end= part of file
|
||||
in_block = False
|
||||
for line in dat:
|
||||
if in_block: # currently in a section
|
||||
# lines that start with a space are numerical data
|
||||
if line[0] == ' ':
|
||||
formatted[section]['els'].append([])
|
||||
|
||||
# grab numbers
|
||||
nums = re.split(r'\s+', line.strip())
|
||||
|
||||
for num in nums:
|
||||
# floating point has format ' -x.xxxxxxxxxxxxe+yy'
|
||||
# scientific notation is used for float
|
||||
if (len(num) >= 4) and (num[-4] == 'e'):
|
||||
formatted[section]['els'][-1].append(float(num))
|
||||
else: # integer
|
||||
formatted[section]['els'][-1].append(int(num))
|
||||
else: # not numerical data, so it is a label for an element or section end
|
||||
if line[0] == '=' and re.search(r'=end=$', line) is not None: # End of section, avoiding regex if possible
|
||||
in_block = False
|
||||
else:
|
||||
formatted[section]['els'].append([])
|
||||
formatted[section]['els'][-1] = line
|
||||
|
||||
else: # Not in a section, we are looking for a =beg= now
|
||||
search = re.search(r'=beg=\s+(\d+)\s\((.*?)\)', line)
|
||||
if search is not None: # found start of a new section
|
||||
section += 1
|
||||
in_block = True
|
||||
formatted.append({'label': search.group(2), 'uid': int(search.group(1)), 'els': []})
|
||||
else: # No =beg= found, probably in the header
|
||||
# Either header or somthing we didn't plan for - just save the line so it isn't lost
|
||||
if formatted[section]['uid'] > 0:
|
||||
section += 1
|
||||
formatted.append({'label': '', 'uid': -2, 'els': []}) # make dummy section to store unrecognized data
|
||||
formatted[section]['els'].append(line)
|
||||
|
||||
return formatted
|
||||
|
||||
def asMFD(mfd_data):
|
||||
result = ''
|
||||
for section in mfd_data:
|
||||
if section['uid'] > 0:
|
||||
result += '=beg={0:5d} ({1})\n'.format(section['uid'], section['label'])
|
||||
for el in section['els']:
|
||||
if type(el) == str:
|
||||
result += el
|
||||
elif type(el) == list:
|
||||
for num in el:
|
||||
if type(num) == int:
|
||||
result += '{:20d}'.format(num)
|
||||
elif type(num) == float:
|
||||
result += '{:20.12e}'.format(num)
|
||||
else:
|
||||
print(f'WARNING: encountered unknown type: {type(el)}')
|
||||
result += '\n'
|
||||
else:
|
||||
print(f'WARNING: encountered unknown type: {type(el)}')
|
||||
if section['uid'] > 0:
|
||||
result += '=end=\n'
|
||||
return result.strip()
|
||||
|
||||
|
||||
def add_servoLinks(mfd_data,active=[True,True,True]): # directions on which to add PBC
|
||||
base = ['x','y','z']
|
||||
box = {'min': np.zeros(3,dtype='d'),
|
||||
'max': np.zeros(3,dtype='d'),
|
||||
'delta': np.zeros(3,dtype='d'),
|
||||
}
|
||||
|
||||
mfd_dict = {}
|
||||
for i in range(len(mfd_data)):
|
||||
mfd_dict[mfd_data[i]['label']] = i
|
||||
|
||||
NodeCoords = np.array(mfd_data[mfd_dict['nodes']]['els'][1::4])[:,1:4]
|
||||
Nnodes = NodeCoords.shape[0]
|
||||
|
||||
box['min'] = NodeCoords.min(axis=0) # find the bounding box
|
||||
box['max'] = NodeCoords.max(axis=0)
|
||||
box['delta'] = box['max']-box['min']
|
||||
for coord in range(3): # calc the dimension of the bounding box
|
||||
if box['delta'][coord] != 0.0:
|
||||
for extremum in ['min','max']:
|
||||
rounded = round(box[extremum][coord]*1e+15/box['delta'][coord]) * \
|
||||
1e-15*box['delta'][coord] # rounding to 1e-15 of dimension
|
||||
box[extremum][coord] = 0.0 if rounded == 0.0 else rounded # get rid of -0.0 (negative zeros)
|
||||
baseNode = {}
|
||||
linkNodes = []
|
||||
|
||||
#-------------------------------------------------------------------------------------------------
|
||||
# loop over all nodes
|
||||
for node in range(Nnodes):
|
||||
key = {}
|
||||
maxFlag = [False, False, False]
|
||||
Nmax = 0
|
||||
Nmin = 0
|
||||
for coord in range(3): # for each direction
|
||||
if box['delta'][coord] != 0.0:
|
||||
rounded = round(NodeCoords[node,coord]*1e+15/box['delta'][coord]) * \
|
||||
1e-15*box['delta'][coord] # rounding to 1e-15 of dimension
|
||||
NodeCoords[node,coord] = 0.0 if rounded == 0.0 else rounded # get rid of -0.0 (negative zeros)
|
||||
key[base[coord]] = "%.8e"%NodeCoords[node,coord] # translate position to string
|
||||
if (key[base[coord]] == "%.8e"%box['min'][coord]): # compare to min of bounding box (i.e. is on outer face?)
|
||||
Nmin += 1 # count outer (back) face membership
|
||||
elif (key[base[coord]] == "%.8e"%box['max'][coord]): # compare to max of bounding box (i.e. is on outer face?)
|
||||
Nmax += 1 # count outer (front) face membership
|
||||
maxFlag[coord] = True # remember face membership (for linked nodes)
|
||||
|
||||
if Nmin > 0: # node is on a back face
|
||||
# prepare for any non-existing entries in the data structure
|
||||
if key['x'] not in baseNode.keys():
|
||||
baseNode[key['x']] = {}
|
||||
if key['y'] not in baseNode[key['x']].keys():
|
||||
baseNode[key['x']][key['y']] = {}
|
||||
if key['z'] not in baseNode[key['x']][key['y']].keys():
|
||||
baseNode[key['x']][key['y']][key['z']] = 0
|
||||
|
||||
baseNode[key['x']][key['y']][key['z']] = node+1 # remember the base node id
|
||||
|
||||
if Nmax > 0 and Nmax >= Nmin: # node is on at least as many front than back faces
|
||||
if any([maxFlag[i] and active[i] for i in range(3)]):
|
||||
linkNodes.append({'id': node+1,'coord': NodeCoords[node], 'faceMember': [maxFlag[i] and active[i] for i in range(3)]})
|
||||
|
||||
mfd_data[mfd_dict['entities']]['els'][0][0] += len(linkNodes) * 3
|
||||
|
||||
baseCorner = baseNode["%.8e"%box['min'][0]]["%.8e"%box['min'][1]]["%.8e"%box['min'][2]] # detect ultimate base node
|
||||
|
||||
links = {'uid': 1705, 'label': 'links', 'els': [[7,0],[9,0]]}
|
||||
linkID = 0
|
||||
for node in linkNodes: # loop over all linked nodes
|
||||
linkCoord = [node['coord']] # start list of control node coords with my coords
|
||||
for dir in range(3): # check for each direction
|
||||
if node['faceMember'][dir]: # me on this front face
|
||||
linkCoord[0][dir] = box['min'][dir] # project me onto rear face along dir
|
||||
linkCoord.append(np.array(box['min'])) # append base corner
|
||||
linkCoord[-1][dir] = box['max'][dir] # stretch it to corresponding control leg of "dir"
|
||||
|
||||
nLinks = len(linkCoord)
|
||||
for dof in [1,2,3]:
|
||||
tied_node = node['id']
|
||||
nterms = 1 + nLinks
|
||||
|
||||
linkID += 1
|
||||
# Link header
|
||||
links['els'].append('link{0}\n'.format(linkID))
|
||||
links['els'].append([linkID, 1])
|
||||
links['els'].append([0])
|
||||
links['els'].append([0])
|
||||
links['els'].append([0, 0, 0, tied_node])
|
||||
|
||||
# these need to be put in groups of four
|
||||
link_payload = [dof, 0, nterms]
|
||||
|
||||
# Individual node contributions (node, dof, coef.)
|
||||
for i in range(nterms):
|
||||
if i == nLinks:
|
||||
link_payload.append(baseCorner)
|
||||
else:
|
||||
link_payload.append(baseNode["%.8e"%linkCoord[i][0]]["%.8e"%linkCoord[i][1]]["%.8e"%linkCoord[i][2]])
|
||||
for i in range(nterms):
|
||||
link_payload.append(dof)
|
||||
for i in range(nterms):
|
||||
if i == nLinks:
|
||||
link_payload.append(1.0 - nLinks)
|
||||
else:
|
||||
link_payload.append(1.0)
|
||||
|
||||
# Needs to be formatted 4 data points per row, character width of 20, so 80 total
|
||||
for j in range(0, len(link_payload), 4):
|
||||
links['els'].append(link_payload[j:j+4])
|
||||
if j+4 < len(link_payload):
|
||||
links['els'].append(link_payload[j+4:])
|
||||
|
||||
i = 0
|
||||
while i < len(mfd_data) and mfd_data[i]['uid'] < 1705: i += 1
|
||||
|
||||
if mfd_data[i]['uid'] == 1705: del mfd_data[i]
|
||||
mfd_data.insert(i, links)
|
||||
|
||||
|
||||
#--------------------------------------------------------------------------------------------------
|
||||
# MAIN
|
||||
#--------------------------------------------------------------------------------------------------
|
||||
|
||||
parser = OptionParser(usage='%prog options [file[s]]', description = """
|
||||
Set up servo linking to achieve periodic boundary conditions for a regular hexahedral mesh.
|
||||
Use *py_connection to operate on model presently opened in MSC.Mentat.
|
||||
""", version = scriptID)
|
||||
|
||||
parser.add_option('-p', '--port',
|
||||
type = int, metavar = 'int', default = None,
|
||||
help = 'Mentat connection port')
|
||||
parser.add_option('-x',
|
||||
action = 'store_false', default = True,
|
||||
help = 'no PBC along x direction')
|
||||
parser.add_option('-y',
|
||||
action = 'store_false', default = True,
|
||||
help = 'no PBC along y direction')
|
||||
parser.add_option('-z',
|
||||
action = 'store_false', default = True,
|
||||
help = 'no PBC along z direction')
|
||||
|
||||
(options, filenames) = parser.parse_args()
|
||||
|
||||
remote = options.port is not None
|
||||
|
||||
if remote and filenames != []:
|
||||
parser.error('file can not be specified when port is given.')
|
||||
if filenames == []: filenames = [None]
|
||||
|
||||
if remote:
|
||||
sys.path.append(str(damask.solver.Marc().library_path))
|
||||
import py_mentat
|
||||
|
||||
print(scriptName+': waiting to connect...')
|
||||
filenames = [os.path.join(tempfile._get_default_tempdir(), next(tempfile._get_candidate_names()) + '.mfd')]
|
||||
try:
|
||||
py_mentat.py_connect('',options.port)
|
||||
py_mentat.py_send('*set_save_formatted on')
|
||||
py_mentat.py_send('*save_as_model "{}" yes'.format(filenames[0]))
|
||||
py_mentat.py_get_int("nnodes()")
|
||||
except py_mentat.InputError as err:
|
||||
print(f'{err}. Try Tools/Python/"Run as Separate Process" & "Initiate".')
|
||||
sys.exit(-1)
|
||||
print( 'connected...')
|
||||
|
||||
for name in filenames:
|
||||
while remote and not os.path.exists(name): time.sleep(0.5)
|
||||
with open( name,'r') if name is not None else sys.stdin as fileIn:
|
||||
print(scriptName+': '+name)
|
||||
mfd = parseMFD(fileIn)
|
||||
|
||||
add_servoLinks(mfd,[options.x,options.y,options.z])
|
||||
with open( name,'w') if name is not None else sys.stdout as fileOut:
|
||||
fileOut.write(asMFD(mfd))
|
||||
|
||||
if remote:
|
||||
py_mentat.py_send('*open_model "{}"'.format(filenames[0]))
|
|
@ -8,8 +8,10 @@ import numpy as np
|
|||
import yaml
|
||||
try:
|
||||
from yaml import CSafeLoader as SafeLoader
|
||||
from yaml import CSafeDumper as SafeDumper
|
||||
except ImportError:
|
||||
from yaml import SafeLoader # type: ignore
|
||||
from yaml import SafeDumper # type: ignore
|
||||
|
||||
from ._typehints import FileHandle
|
||||
from . import Rotation
|
||||
|
@ -17,20 +19,20 @@ from . import util
|
|||
|
||||
MyType = TypeVar('MyType', bound='Config')
|
||||
|
||||
class NiceDumper(yaml.SafeDumper):
|
||||
class NiceDumper(SafeDumper):
|
||||
"""Make YAML readable for humans."""
|
||||
|
||||
def write_line_break(self,
|
||||
data: Optional[str] = None):
|
||||
super().write_line_break(data)
|
||||
super().write_line_break(data) # type: ignore
|
||||
|
||||
if len(self.indents) == 1:
|
||||
super().write_line_break()
|
||||
if len(self.indents) == 1: # type: ignore
|
||||
super().write_line_break() # type: ignore
|
||||
|
||||
def increase_indent(self,
|
||||
flow: bool = False,
|
||||
indentless: bool = False):
|
||||
return super().increase_indent(flow, False)
|
||||
return super().increase_indent(flow, False) # type: ignore
|
||||
|
||||
def represent_data(self,
|
||||
data: Any):
|
||||
|
@ -41,7 +43,9 @@ class NiceDumper(yaml.SafeDumper):
|
|||
return self.represent_data(data.tolist())
|
||||
if isinstance(data, Rotation):
|
||||
return self.represent_data(data.quaternion.tolist())
|
||||
else:
|
||||
if hasattr(data, 'dtype'):
|
||||
return self.represent_data(data.item())
|
||||
|
||||
return super().represent_data(data)
|
||||
|
||||
def ignore_aliases(self,
|
||||
|
|
|
@ -19,6 +19,14 @@ from . import Rotation
|
|||
from . import Table
|
||||
from . import Colormap
|
||||
from ._typehints import FloatSequence, IntSequence, IntCollection, NumpyRngSeed
|
||||
try:
|
||||
import numba as nb # type: ignore
|
||||
except ImportError:
|
||||
nb = False
|
||||
|
||||
def numba_njit_wrapper(**kwargs):
|
||||
return (lambda function: nb.njit(function) if nb else function)
|
||||
|
||||
|
||||
class Grid:
|
||||
"""
|
||||
|
@ -1129,7 +1137,7 @@ class Grid:
|
|||
"""
|
||||
def most_frequent(stencil: np.ndarray,
|
||||
selection: Union[None,set],
|
||||
rng):
|
||||
rng: np.random.Generator):
|
||||
me = stencil[stencil.size//2]
|
||||
if selection is None or me in selection:
|
||||
unique, counts = np.unique(stencil,return_counts=True)
|
||||
|
@ -1289,19 +1297,27 @@ class Grid:
|
|||
Updated grid-based geometry.
|
||||
|
||||
"""
|
||||
def tainted_neighborhood(stencil: np.ndarray, selection: Union[None,set]):
|
||||
@numba_njit_wrapper()
|
||||
def tainted_neighborhood(stencil: np.ndarray,
|
||||
selection: Optional[np.ndarray] = None):
|
||||
me = stencil[stencil.size//2]
|
||||
return np.any(stencil != me if selection is None else
|
||||
np.in1d(stencil,np.array(list(selection - {me}))))
|
||||
|
||||
if selection is None:
|
||||
return np.any(stencil != me)
|
||||
elif not len(selection)==0:
|
||||
for stencil_item in stencil:
|
||||
for selection_item in selection:
|
||||
if stencil_item==selection_item and selection_item!=me:
|
||||
return True
|
||||
return False
|
||||
d = np.floor(distance).astype(np.int64)
|
||||
ext = np.linspace(-d,d,1+2*d,dtype=float),
|
||||
xx,yy,zz = np.meshgrid(ext,ext,ext)
|
||||
footprint = xx**2+yy**2+zz**2 <= distance**2+distance*1e-8
|
||||
offset_ = np.nanmax(self.material)+1 if offset is None else offset
|
||||
selection_ = None if selection is None else \
|
||||
set(self.material.flatten()) - set(util.aslist(selection)) if invert_selection else \
|
||||
set(self.material.flatten()) & set(util.aslist(selection))
|
||||
np.array(list(set(self.material.flatten()) - set(util.aslist(selection)))) if invert_selection else \
|
||||
np.array(list(set(self.material.flatten()) & set(util.aslist(selection))))
|
||||
|
||||
mask = ndimage.generic_filter(self.material,
|
||||
tainted_neighborhood,
|
||||
footprint=footprint,
|
||||
|
|
|
@ -627,7 +627,7 @@ class Orientation(Rotation,Crystal):
|
|||
weights : numpy.ndarray, shape (self.shape), optional
|
||||
Relative weights of orientations.
|
||||
return_cloud : bool, optional
|
||||
Return the set of symmetrically equivalent orientations that was used in averaging.
|
||||
Return the specific (symmetrically equivalent) orientations that were averaged.
|
||||
Defaults to False.
|
||||
|
||||
Returns
|
||||
|
@ -635,7 +635,7 @@ class Orientation(Rotation,Crystal):
|
|||
average : Orientation
|
||||
Weighted average of original Orientation field.
|
||||
cloud : Orientations, conditional
|
||||
Set of symmetrically equivalent orientations that were used in averaging.
|
||||
Symmetrically equivalent version of each orientation that were actually used in averaging.
|
||||
|
||||
References
|
||||
----------
|
||||
|
@ -660,7 +660,7 @@ class Orientation(Rotation,Crystal):
|
|||
proper: bool = False,
|
||||
return_operators: bool = False) -> np.ndarray:
|
||||
"""
|
||||
Rotate vector to ensure it falls into (improper or proper) standard stereographic triangle of crystal symmetry.
|
||||
Rotate lab frame vector to ensure it falls into (improper or proper) standard stereographic triangle of crystal symmetry.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
|
@ -679,7 +679,7 @@ class Orientation(Rotation,Crystal):
|
|||
-------
|
||||
vector_SST : numpy.ndarray, shape (...,3)
|
||||
Rotated vector falling into SST.
|
||||
operators : numpy.ndarray of int, shape (...), conditional
|
||||
operator : numpy.ndarray of int, shape (...), conditional
|
||||
Index of symmetrically equivalent orientation that rotated vector to SST.
|
||||
|
||||
"""
|
||||
|
@ -749,12 +749,12 @@ class Orientation(Rotation,Crystal):
|
|||
in_SST: bool = True,
|
||||
proper: bool = False) -> np.ndarray:
|
||||
"""
|
||||
Map vector to RGB color within standard stereographic triangle of own symmetry.
|
||||
Map lab frame vector to RGB color within standard stereographic triangle of own symmetry.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
vector : numpy.ndarray, shape (...,3)
|
||||
Vector to colorize.
|
||||
Lab frame vector to colorize.
|
||||
Shape of vector blends with shape of own rotation array.
|
||||
For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
|
||||
in_SST : bool, optional
|
||||
|
@ -771,13 +771,26 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
Examples
|
||||
--------
|
||||
Inverse pole figure color of the e_3 direction for a crystal in "Cube" orientation with cubic symmetry:
|
||||
Inverse pole figure color of the e_3 lab direction for a
|
||||
crystal in "Cube" orientation with cubic symmetry:
|
||||
|
||||
>>> import damask
|
||||
>>> o = damask.Orientation(family='cubic')
|
||||
>>> o.IPF_color([0,0,1])
|
||||
array([1., 0., 0.])
|
||||
|
||||
Sample standard triangle for hexagonal symmetry:
|
||||
|
||||
>>> import damask
|
||||
>>> from matplotlib import pyplot as plt
|
||||
>>> lab = [0,0,1]
|
||||
>>> o = damask.Orientation.from_random(shape=500000,family='hexagonal')
|
||||
>>> coord = damask.util.project_equal_area(o.to_SST(lab))
|
||||
>>> color = o.IPF_color(lab)
|
||||
>>> plt.scatter(coord[:,0],coord[:,1],color=color,s=.06)
|
||||
>>> plt.axis('scaled')
|
||||
>>> plt.show()
|
||||
|
||||
"""
|
||||
if np.array(vector).shape[-1] != 3:
|
||||
raise ValueError('input is not a field of three-dimensional vectors')
|
||||
|
@ -807,7 +820,7 @@ class Orientation(Rotation,Crystal):
|
|||
in_SST_ = np.all(components >= 0.0,axis=-1)
|
||||
|
||||
with np.errstate(invalid='ignore',divide='ignore'):
|
||||
rgb = (components/np.linalg.norm(components,axis=-1,keepdims=True))**0.5 # smoothen color ramps
|
||||
rgb = (components/np.linalg.norm(components,axis=-1,keepdims=True))**(1./3.) # smoothen color ramps
|
||||
rgb = np.clip(rgb,0.,1.) # clip intensity
|
||||
rgb /= np.max(rgb,axis=-1,keepdims=True) # normalize to (HS)V = 1
|
||||
rgb[np.broadcast_to(~in_SST_[...,np.newaxis],rgb.shape)] = 0.0
|
||||
|
|
|
@ -75,8 +75,8 @@ def curl(size: _FloatSequence,
|
|||
e[0, 2, 1] = e[2, 1, 0] = e[1, 0, 2] = -1.0
|
||||
|
||||
f_fourier = _np.fft.rfftn(f,axes=(0,1,2))
|
||||
curl_ = (_np.einsum('slm,ijkl,ijkm ->ijks', e,k_s,f_fourier)*2.0j*_np.pi if n == 3 else # vector, 3 -> 3
|
||||
_np.einsum('slm,ijkl,ijknm->ijksn',e,k_s,f_fourier)*2.0j*_np.pi) # tensor, 3x3 -> 3x3
|
||||
curl_ = (_np.einsum('slm,ijkl,ijkm ->ijks' if n == 3 else
|
||||
'slm,ijkl,ijknm->ijksn',e,k_s,f_fourier)*2.0j*_np.pi) # vector 3->3, tensor 3x3->3x3
|
||||
|
||||
return _np.fft.irfftn(curl_,axes=(0,1,2),s=f.shape[:3])
|
||||
|
||||
|
@ -103,10 +103,10 @@ def divergence(size: _FloatSequence,
|
|||
k_s = _ks(size,f.shape[:3],True)
|
||||
|
||||
f_fourier = _np.fft.rfftn(f,axes=(0,1,2))
|
||||
div_ = (_np.einsum('ijkl,ijkl ->ijk', k_s,f_fourier)*2.0j*_np.pi if n == 3 else # vector, 3 -> 1
|
||||
_np.einsum('ijkm,ijklm->ijkl',k_s,f_fourier)*2.0j*_np.pi) # tensor, 3x3 -> 3
|
||||
divergence_ = (_np.einsum('ijkl,ijkl ->ijk' if n == 3 else
|
||||
'ijkm,ijklm->ijkl', k_s,f_fourier)*2.0j*_np.pi) # vector 3->1, tensor 3x3->3
|
||||
|
||||
return _np.fft.irfftn(div_,axes=(0,1,2),s=f.shape[:3])
|
||||
return _np.fft.irfftn(divergence_,axes=(0,1,2),s=f.shape[:3])
|
||||
|
||||
|
||||
def gradient(size: _FloatSequence,
|
||||
|
@ -124,17 +124,17 @@ def gradient(size: _FloatSequence,
|
|||
Returns
|
||||
-------
|
||||
∇ f : numpy.ndarray, shape (:,:,:,3) or (:,:,:,3,3)
|
||||
Divergence of f.
|
||||
Gradient of f.
|
||||
|
||||
"""
|
||||
n = _np.prod(f.shape[3:])
|
||||
k_s = _ks(size,f.shape[:3],True)
|
||||
|
||||
f_fourier = _np.fft.rfftn(f,axes=(0,1,2))
|
||||
grad_ = (_np.einsum('ijkl,ijkm->ijkm', f_fourier,k_s)*2.0j*_np.pi if n == 1 else # scalar, 1 -> 3
|
||||
_np.einsum('ijkl,ijkm->ijklm',f_fourier,k_s)*2.0j*_np.pi) # vector, 3 -> 3x3
|
||||
gradient_ = (_np.einsum('ijkl,ijkm->ijkm' if n == 1 else
|
||||
'ijkl,ijkm->ijklm',f_fourier,k_s)*2.0j*_np.pi) # scalar 1->3, vector 3->3x3
|
||||
|
||||
return _np.fft.irfftn(grad_,axes=(0,1,2),s=f.shape[:3])
|
||||
return _np.fft.irfftn(gradient_,axes=(0,1,2),s=f.shape[:3])
|
||||
|
||||
|
||||
def coordinates0_point(cells: _IntSequence,
|
||||
|
|
|
@ -46,7 +46,8 @@ class TestConfig:
|
|||
assert Config.load(tmp_path/'config.yaml') == config
|
||||
|
||||
def test_numpy(self,tmp_path):
|
||||
assert Config({'A':np.ones(3,'i')}).__repr__() == Config({'A':[1,1,1]}).__repr__()
|
||||
assert Config({'A':np.ones(3,'i'), 'B':np.ones(1)[0]}).__repr__() == \
|
||||
Config({'A':[1,1,1], 'B':1.0}).__repr__()
|
||||
|
||||
def test_abstract_is_valid(self):
|
||||
with pytest.raises(NotImplementedError):
|
||||
|
|
|
@ -7,6 +7,7 @@ from damask import Table
|
|||
from damask import _rotation
|
||||
from damask import grid_filters
|
||||
from damask import util
|
||||
from damask import tensor
|
||||
|
||||
n = 1000
|
||||
atol=1.e-4
|
||||
|
@ -20,6 +21,16 @@ def ref_path(ref_path_base):
|
|||
def set_of_rotations(set_of_quaternions):
|
||||
return [Rotation.from_quaternion(s) for s in set_of_quaternions]
|
||||
|
||||
@pytest.fixture
|
||||
def multidim_rotations(set_of_quaternions):
|
||||
L = len(set_of_quaternions)
|
||||
i = 0
|
||||
while L%(f:=np.random.randint(2,np.sqrt(L).astype(int))) > 0 and i<L:
|
||||
i += 1
|
||||
|
||||
f = i if i == L else f
|
||||
return Rotation.from_quaternion(set_of_quaternions.reshape((L//f,f,-1)))
|
||||
|
||||
|
||||
####################################################################################################
|
||||
# Code below available according to the following conditions
|
||||
|
@ -691,117 +702,156 @@ class TestRotation:
|
|||
|
||||
def test_to_numpy(self):
|
||||
r = Rotation.from_random(np.random.randint(0,10,4))
|
||||
assert np.all(r.as_quaternion() == np.array(r))
|
||||
assert (r.as_quaternion() == np.array(r)).all()
|
||||
|
||||
@pytest.mark.parametrize('degrees',[True,False])
|
||||
def test_Eulers(self,set_of_rotations,degrees):
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_quaternion()
|
||||
o = Rotation.from_Euler_angles(rot.as_Euler_angles(degrees),degrees).as_quaternion()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
if np.isclose(rot.as_quaternion()[0],0.0,atol=atol):
|
||||
ok |= np.allclose(m*-1.,o,atol=atol)
|
||||
assert ok and np.isclose(np.linalg.norm(o),1.0), f'{m},{o},{rot.as_quaternion()}'
|
||||
def test_bounds(self,multidim_rotations):
|
||||
m = multidim_rotations
|
||||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
@pytest.mark.parametrize('normalize',[True,False])
|
||||
@pytest.mark.parametrize('degrees',[True,False])
|
||||
def test_axis_angle(self,set_of_rotations,degrees,normalize,P):
|
||||
c = np.array([P*-1,P*-1,P*-1,1.])
|
||||
c[:3] *= 0.9 if normalize else 1.0
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_Euler_angles()
|
||||
o = Rotation.from_axis_angle(rot.as_axis_angle(degrees)*c,degrees,normalize,P).as_Euler_angles()
|
||||
u = np.array([np.pi*2,np.pi,np.pi*2])
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
ok |= np.allclose(np.where(np.isclose(m,u),m-u,m),np.where(np.isclose(o,u),o-u,o),atol=atol)
|
||||
if np.isclose(m[1],0.0,atol=atol) or np.isclose(m[1],np.pi,atol=atol):
|
||||
sum_phi = np.unwrap([m[0]+m[2],o[0]+o[2]])
|
||||
ok |= np.isclose(sum_phi[0],sum_phi[1],atol=atol)
|
||||
assert ok and (np.zeros(3)-1.e-9 <= o).all() \
|
||||
and (o <= np.array([np.pi*2.,np.pi,np.pi*2.])+1.e-9).all(), f'{m},{o},{rot.as_quaternion()}'
|
||||
q = m.as_quaternion()
|
||||
assert np.allclose(1.,np.linalg.norm(q,axis=-1))
|
||||
|
||||
def test_matrix(self,set_of_rotations):
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_axis_angle()
|
||||
o = Rotation.from_axis_angle(rot.as_axis_angle()).as_axis_angle()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
if np.isclose(m[3],np.pi,atol=atol):
|
||||
ok |= np.allclose(m*np.array([-1.,-1.,-1.,1.]),o,atol=atol)
|
||||
assert ok and np.isclose(np.linalg.norm(o[:3]),1.0) \
|
||||
and o[3]<=np.pi+1.e-9, f'{m},{o},{rot.as_quaternion()}'
|
||||
v = m.as_Rodrigues_vector(compact=False)
|
||||
assert np.allclose(1.,np.linalg.norm(v[...,:3],axis=-1))
|
||||
|
||||
def test_parallel(self,set_of_rotations):
|
||||
a = np.array([[1.0,0.0,0.0],
|
||||
[0.0,1.0,0.0]])
|
||||
for rot in set_of_rotations:
|
||||
assert rot.allclose(Rotation.from_parallel(a,rot.broadcast_to((2,))@a))
|
||||
v = m.as_axis_angle(degrees=False)
|
||||
assert np.allclose(1.,np.linalg.norm(v[...,:3],axis=-1))
|
||||
assert (v[...,3] >= 0.).all and (v < np.pi+1.e-9).all()
|
||||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
@pytest.mark.parametrize('normalize',[True,False])
|
||||
def test_Rodrigues(self,set_of_rotations,normalize,P):
|
||||
c = np.array([P*-1,P*-1,P*-1,1.])
|
||||
c[:3] *= 0.9 if normalize else 1.0
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_matrix()
|
||||
o = Rotation.from_Rodrigues_vector(rot.as_Rodrigues_vector()*c,normalize,P).as_matrix()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
assert ok and np.isclose(np.linalg.det(o),1.0), f'{m},{o}'
|
||||
r = m.as_matrix()
|
||||
assert np.allclose(1.,np.linalg.det(r))
|
||||
|
||||
def test_Rodrigues_compact(self,set_of_rotations):
|
||||
for rot in set_of_rotations:
|
||||
c = rot.as_Rodrigues_vector(compact=True)
|
||||
r = rot.as_Rodrigues_vector(compact=False)
|
||||
assert np.allclose(r[:3]*r[3], c, equal_nan=True)
|
||||
e = m.as_Euler_angles(degrees=False)
|
||||
assert (e >= 0.).all and (e < np.pi*np.array([2.,1.,2.])+1.e-9).all()
|
||||
|
||||
c = m.as_cubochoric()
|
||||
assert (np.linalg.norm(c,ord=np.inf,axis=-1) < np.pi**(2./3.)*0.5+1.e-9).all()
|
||||
|
||||
h = m.as_homochoric()
|
||||
assert (np.linalg.norm(h,axis=-1) < (3.*np.pi/4.)**(1./3.) + 1.e-9).all()
|
||||
|
||||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
def test_homochoric(self,set_of_rotations,P):
|
||||
cutoff = np.tan(np.pi*.5*(1.-1e-4))
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_Rodrigues_vector()
|
||||
o = Rotation.from_homochoric(rot.as_homochoric()*P*-1,P).as_Rodrigues_vector()
|
||||
ok = np.allclose(np.clip(m,None,cutoff),np.clip(o,None,cutoff),atol=atol)
|
||||
ok |= np.isclose(m[3],0.0,atol=atol)
|
||||
assert ok and np.isclose(np.linalg.norm(o[:3]),1.0), f'{m},{o},{rot.as_quaternion()}'
|
||||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
def test_cubochoric(self,set_of_rotations,P):
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_homochoric()
|
||||
o = Rotation.from_cubochoric(rot.as_cubochoric()*P*-1,P).as_homochoric()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
assert ok and np.linalg.norm(o) < (3.*np.pi/4.)**(1./3.) + 1.e-9, f'{m},{o},{rot.as_quaternion()}'
|
||||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
@pytest.mark.parametrize('accept_homomorph',[True,False])
|
||||
@pytest.mark.parametrize('normalize',[True,False])
|
||||
def test_quaternion(self,set_of_rotations,P,accept_homomorph,normalize):
|
||||
c = np.array([1,P*-1,P*-1,P*-1]) * (-1 if accept_homomorph else 1) * (0.9 if normalize else 1.0)
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_cubochoric()
|
||||
o = Rotation.from_quaternion(rot.as_quaternion()*c,accept_homomorph,normalize,P).as_cubochoric()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
if np.count_nonzero(np.isclose(np.abs(o),np.pi**(2./3.)*.5)):
|
||||
ok |= np.allclose(m*-1.,o,atol=atol)
|
||||
assert ok and o.max() < np.pi**(2./3.)*0.5+1.e-9, f'{m},{o},{rot.as_quaternion()}'
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
def test_quaternion(self,multidim_rotations,accept_homomorph,normalize,P):
|
||||
c = np.array([1,-P,-P,-P]) * (-1 if accept_homomorph else 1) * (0.9 if normalize else 1.0)
|
||||
m = multidim_rotations
|
||||
o = Rotation.from_quaternion(m.as_quaternion()*c,
|
||||
accept_homomorph=accept_homomorph,
|
||||
normalize=normalize,
|
||||
P=P)
|
||||
f = Rotation(np.where(np.isclose(m.as_quaternion()[...,0],0.0,atol=atol)[...,np.newaxis],~o,o))
|
||||
assert np.logical_or(m.isclose(o,atol=atol),
|
||||
m.isclose(f,atol=atol)
|
||||
).all()
|
||||
|
||||
|
||||
@pytest.mark.parametrize('degrees',[True,False])
|
||||
def test_Eulers(self,multidim_rotations,degrees):
|
||||
m = multidim_rotations
|
||||
o = Rotation.from_Euler_angles(m.as_Euler_angles(degrees),
|
||||
degrees=degrees)
|
||||
f = Rotation(np.where(np.isclose(m.as_quaternion()[...,0],0.0,atol=atol)[...,np.newaxis],~o,o))
|
||||
assert np.logical_or(m.isclose(o,atol=atol),
|
||||
m.isclose(f,atol=atol)
|
||||
).all()
|
||||
|
||||
|
||||
@pytest.mark.parametrize('degrees',[True,False])
|
||||
@pytest.mark.parametrize('normalize',[True,False])
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
def test_axis_angle(self,multidim_rotations,degrees,normalize,P):
|
||||
c = np.array([-P,-P,-P,1.])
|
||||
c[:3] *= 0.9 if normalize else 1.0
|
||||
|
||||
m = multidim_rotations
|
||||
o = Rotation.from_axis_angle(m.as_axis_angle(degrees)*c,
|
||||
degrees=degrees,
|
||||
normalize=normalize,
|
||||
P=P)
|
||||
f = Rotation(np.where(np.isclose(m.as_quaternion()[...,0],0.0,atol=atol)[...,np.newaxis],~o,o))
|
||||
assert np.logical_or(m.isclose(o,atol=atol),
|
||||
m.isclose(f,atol=atol)
|
||||
).all()
|
||||
|
||||
|
||||
def test_matrix(self,multidim_rotations):
|
||||
m = multidim_rotations
|
||||
o = Rotation.from_matrix(m.as_matrix())
|
||||
f = Rotation(np.where(np.isclose(m.as_quaternion()[...,0],0.0,atol=atol)[...,np.newaxis],~o,o))
|
||||
assert np.logical_or(m.isclose(o,atol=atol),
|
||||
m.isclose(f,atol=atol)
|
||||
).all()
|
||||
|
||||
|
||||
def test_parallel(self,multidim_rotations):
|
||||
m = multidim_rotations
|
||||
a = np.broadcast_to(np.array([[1.0,0.0,0.0],
|
||||
[0.0,1.0,0.0]]),m.shape+(2,3))
|
||||
assert m.allclose(Rotation.from_parallel(a,m.broadcast_to(m.shape+(2,))@a))
|
||||
|
||||
|
||||
@pytest.mark.parametrize('normalize',[True,False])
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
def test_Rodrigues(self,multidim_rotations,normalize,P):
|
||||
c = np.array([-P,-P,-P,1.])
|
||||
c[:3] *= 0.9 if normalize else 1.0
|
||||
m = multidim_rotations
|
||||
o = Rotation.from_Rodrigues_vector(m.as_Rodrigues_vector()*c,
|
||||
normalize=normalize,
|
||||
P=P)
|
||||
f = Rotation(np.where(np.isclose(m.as_quaternion()[...,0],0.0,atol=atol)[...,np.newaxis],~o,o))
|
||||
assert np.logical_or(m.isclose(o,atol=atol),
|
||||
m.isclose(f,atol=atol)
|
||||
).all()
|
||||
|
||||
|
||||
def test_Rodrigues_compact(self,multidim_rotations):
|
||||
m = multidim_rotations
|
||||
c = m.as_Rodrigues_vector(compact=True)
|
||||
r = m.as_Rodrigues_vector(compact=False)
|
||||
assert np.allclose(r[...,:3]*r[...,3:], c, equal_nan=True)
|
||||
|
||||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
def test_homochoric(self,multidim_rotations,P):
|
||||
m = multidim_rotations
|
||||
o = Rotation.from_homochoric(m.as_homochoric()*-P,
|
||||
P=P)
|
||||
f = Rotation(np.where(np.isclose(m.as_quaternion()[...,0],0.0,atol=atol)[...,np.newaxis],~o,o))
|
||||
assert np.logical_or(m.isclose(o,atol=atol),
|
||||
m.isclose(f,atol=atol)
|
||||
).all()
|
||||
|
||||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
def test_cubochoric(self,multidim_rotations,P):
|
||||
m = multidim_rotations
|
||||
o = Rotation.from_cubochoric(m.as_cubochoric()*-P,
|
||||
P=P)
|
||||
f = Rotation(np.where(np.isclose(m.as_quaternion()[...,0],0.0,atol=atol)[...,np.newaxis],~o,o))
|
||||
assert np.logical_or(m.isclose(o,atol=atol),
|
||||
m.isclose(f,atol=atol)
|
||||
).all()
|
||||
|
||||
|
||||
@pytest.mark.parametrize('reciprocal',[True,False])
|
||||
def test_basis(self,set_of_rotations,reciprocal):
|
||||
for rot in set_of_rotations:
|
||||
om = rot.as_matrix() + 0.1*np.eye(3)
|
||||
rot = Rotation.from_basis(om,False,reciprocal=reciprocal)
|
||||
assert np.isclose(np.linalg.det(rot.as_matrix()),1.0)
|
||||
def test_basis(self,multidim_rotations,reciprocal):
|
||||
m = multidim_rotations
|
||||
r = m.as_matrix()
|
||||
r = np.linalg.inv(tensor.transpose(r)/np.pi) if reciprocal else r
|
||||
o = Rotation.from_basis(r,
|
||||
reciprocal=reciprocal)
|
||||
f = Rotation(np.where(np.isclose(m.as_quaternion()[...,0],0.0,atol=atol)[...,np.newaxis],~o,o))
|
||||
assert np.logical_or(m.isclose(o,atol=atol),
|
||||
m.isclose(f,atol=atol)
|
||||
).all()
|
||||
|
||||
|
||||
@pytest.mark.parametrize('shape',[None,1,(4,4)])
|
||||
def test_random(self,shape):
|
||||
r = Rotation.from_random(shape)
|
||||
if shape is None:
|
||||
assert r.shape == ()
|
||||
elif shape == 1:
|
||||
assert r.shape == (1,)
|
||||
else:
|
||||
assert r.shape == shape
|
||||
assert r.shape == () if shape is None else (1,) if shape == 1 else shape
|
||||
|
||||
@pytest.mark.parametrize('shape',[None,5,(4,6)])
|
||||
def test_equal(self,shape):
|
||||
|
@ -947,13 +997,13 @@ class TestRotation:
|
|||
p = np.random.rand(n,3)
|
||||
o = Rotation._get_pyramid_order(p,direction)
|
||||
for i,o_i in enumerate(o):
|
||||
assert np.all(o_i==Rotation._get_pyramid_order(p[i],direction))
|
||||
assert (o_i==Rotation._get_pyramid_order(p[i],direction)).all()
|
||||
|
||||
def test_pyramid_invariant(self):
|
||||
a = np.random.rand(n,3)
|
||||
f = Rotation._get_pyramid_order(a,'forward')
|
||||
b = Rotation._get_pyramid_order(a,'backward')
|
||||
assert np.all(np.take_along_axis(np.take_along_axis(a,f,-1),b,-1) == a)
|
||||
assert (np.take_along_axis(np.take_along_axis(a,f,-1),b,-1) == a).all()
|
||||
|
||||
|
||||
@pytest.mark.parametrize('data',[np.random.rand(5,3),
|
||||
|
|
|
@ -484,6 +484,8 @@ subroutine IO_error(error_ID,ext_msg,label1,ID1,label2,ID2)
|
|||
! user errors
|
||||
case (602)
|
||||
msg = 'invalid selection for debug'
|
||||
case (603)
|
||||
msg = 'invalid data for table'
|
||||
|
||||
!------------------------------------------------------------------------------------------------
|
||||
! errors related to YAML data
|
||||
|
|
|
@ -153,6 +153,7 @@ end module DAMASK_interface
|
|||
#include "../math.f90"
|
||||
#include "../rotations.f90"
|
||||
#include "../polynomials.f90"
|
||||
#include "../tables.f90"
|
||||
#include "../lattice.f90"
|
||||
#include "element.f90"
|
||||
#include "../geometry_plastic_nonlocal.f90"
|
||||
|
|
|
@ -0,0 +1,466 @@
|
|||
! 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, iexpande
|
||||
dimension :: ideva(60)
|
||||
integer num_concom
|
||||
parameter(num_concom=263)
|
||||
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, iexpande
|
||||
!
|
||||
! 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
|
||||
! iexpande set to 1 if expanded elements (248, 249, 250 or 251) are
|
||||
! present, 0 otherwise
|
||||
!
|
||||
!***********************************************************************
|
||||
!$omp threadprivate(/marc_concom/)
|
||||
!!
|
|
@ -0,0 +1,73 @@
|
|||
! 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,ncrp_arry
|
||||
parameter(num_creepsr=7)
|
||||
parameter(num_creepsi=17)
|
||||
parameter(num_creeps2r=6)
|
||||
parameter(ncrp_arry=7)
|
||||
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/)
|
||||
!!
|
|
@ -15,6 +15,7 @@ module materialpoint_Marc
|
|||
use math
|
||||
use rotations
|
||||
use polynomials
|
||||
use tables
|
||||
use lattice
|
||||
use material
|
||||
use phase
|
||||
|
@ -72,26 +73,27 @@ contains
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Initialize all modules.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine materialpoint_initAll
|
||||
subroutine materialpoint_initAll()
|
||||
|
||||
call DAMASK_interface_init
|
||||
call prec_init
|
||||
call IO_init
|
||||
call YAML_types_init
|
||||
call YAML_parse_init
|
||||
call HDF5_utilities_init
|
||||
call DAMASK_interface_init()
|
||||
call prec_init()
|
||||
call IO_init()
|
||||
call YAML_types_init()
|
||||
call YAML_parse_init()
|
||||
call HDF5_utilities_init()
|
||||
call results_init(.false.)
|
||||
call config_init
|
||||
call math_init
|
||||
call rotations_init
|
||||
call polynomials_init
|
||||
call lattice_init
|
||||
call discretization_Marc_init
|
||||
call config_init()
|
||||
call math_init()
|
||||
call rotations_init()
|
||||
call polynomials_init()
|
||||
call tables_init()
|
||||
call lattice_init()
|
||||
call discretization_Marc_init()
|
||||
call material_init(.false.)
|
||||
call phase_init
|
||||
call homogenization_init
|
||||
call materialpoint_init
|
||||
call config_deallocate
|
||||
call phase_init()
|
||||
call homogenization_init()
|
||||
call materialpoint_init()
|
||||
call config_deallocate()
|
||||
|
||||
end subroutine materialpoint_initAll
|
||||
|
||||
|
@ -99,7 +101,7 @@ end subroutine materialpoint_initAll
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocate the arrays defined in module materialpoint and initialize them
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine materialpoint_init
|
||||
subroutine materialpoint_init()
|
||||
|
||||
type(tList), pointer :: &
|
||||
debug_materialpoint
|
||||
|
|
|
@ -55,6 +55,7 @@ end subroutine YAML_parse_init
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Parse a YAML string with list as root into a a structure of nodes.
|
||||
!> @details The string needs to end with a newline (unless using libfyaml).
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function YAML_parse_str_asList(str) result(list)
|
||||
|
||||
|
@ -72,6 +73,7 @@ end function YAML_parse_str_asList
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Parse a YAML string with dict as root into a a structure of nodes.
|
||||
!> @details The string needs to end with a newline (unless using libfyaml).
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function YAML_parse_str_asDict(str) result(dict)
|
||||
|
||||
|
@ -764,7 +766,7 @@ end subroutine dct
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! @brief decide whether next block is list or dict
|
||||
! @brief Decide whether next block is list or dict.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
recursive subroutine decide(blck,flow,s_blck,s_flow,offset)
|
||||
|
||||
|
@ -811,11 +813,12 @@ recursive subroutine decide(blck,flow,s_blck,s_flow,offset)
|
|||
end if
|
||||
end if
|
||||
|
||||
end subroutine
|
||||
end subroutine decide
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! @brief Convert all block style YAML parts to flow style.
|
||||
!> @brief Convert all block style YAML parts to flow style.
|
||||
!> @details The input needs to end with a newline.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function to_flow(blck)
|
||||
|
||||
|
@ -852,7 +855,7 @@ end function to_flow
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Check correctness of some YAML functions.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine selfTest
|
||||
subroutine selfTest()
|
||||
|
||||
if (indentDepth(' a') /= 1) error stop 'indentDepth'
|
||||
if (indentDepth('a') /= 0) error stop 'indentDepth'
|
||||
|
@ -998,6 +1001,21 @@ subroutine selfTest
|
|||
if (.not. to_flow(block_flow) == mixed_flow) error stop 'to_flow'
|
||||
end block basic_mixed
|
||||
|
||||
parse: block
|
||||
|
||||
type(tDict), pointer :: dict
|
||||
type(tList), pointer :: list
|
||||
character(len=*), parameter :: &
|
||||
lst = '[1, 2, 3, 4]', &
|
||||
dct = '{a: 1, b: 2}'
|
||||
|
||||
list => YAML_parse_str_asList(lst//IO_EOL)
|
||||
if (list%asFormattedString() /= lst) error stop 'str_asList'
|
||||
dict => YAML_parse_str_asDict(dct//IO_EOL)
|
||||
if (dict%asFormattedString() /= dct) error stop 'str_asDict'
|
||||
|
||||
end block parse
|
||||
|
||||
end subroutine selfTest
|
||||
#endif
|
||||
|
||||
|
|
|
@ -482,6 +482,8 @@ program DAMASK_grid
|
|||
call mechanical_restartWrite
|
||||
case(FIELD_THERMAL_ID)
|
||||
call grid_thermal_spectral_restartWrite
|
||||
case(FIELD_DAMAGE_ID)
|
||||
call grid_damage_spectral_restartWrite
|
||||
end select
|
||||
end do
|
||||
call materialpoint_restartWrite
|
||||
|
@ -526,6 +528,6 @@ subroutine getMaskedTensor(values,mask,tensor)
|
|||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
end subroutine getMaskedTensor
|
||||
|
||||
end program DAMASK_grid
|
||||
|
|
|
@ -222,7 +222,7 @@ subroutine cellsSizeOrigin(c,s,o,header)
|
|||
temp = getXMLValue(header,'Origin')
|
||||
o = [(IO_floatValue(temp,IO_stringPos(temp),i),i=1,3)]
|
||||
|
||||
end subroutine
|
||||
end subroutine cellsSizeOrigin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
@ -421,7 +421,7 @@ pure function getXMLValue(line,key)
|
|||
end if
|
||||
end if
|
||||
|
||||
end function
|
||||
end function getXMLValue
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
@ -16,6 +16,9 @@ module grid_damage_spectral
|
|||
use prec
|
||||
use parallelization
|
||||
use IO
|
||||
use CLI
|
||||
use HDF5_utilities
|
||||
use HDF5
|
||||
use spectral_utilities
|
||||
use discretization_grid
|
||||
use homogenization
|
||||
|
@ -59,13 +62,13 @@ module grid_damage_spectral
|
|||
public :: &
|
||||
grid_damage_spectral_init, &
|
||||
grid_damage_spectral_solution, &
|
||||
grid_damage_spectral_restartWrite, &
|
||||
grid_damage_spectral_forward
|
||||
|
||||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all neccessary fields and fills them with data
|
||||
! ToDo: Restart not implemented
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_damage_spectral_init()
|
||||
|
||||
|
@ -76,6 +79,8 @@ subroutine grid_damage_spectral_init()
|
|||
Vec :: uBound, lBound
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
PetscErrorCode :: err_PETSc
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
real(pReal), dimension(1,product(cells(1:2))*cells3) :: tempN
|
||||
type(tDict), pointer :: &
|
||||
num_grid, &
|
||||
num_generic
|
||||
|
@ -167,6 +172,18 @@ subroutine grid_damage_spectral_init()
|
|||
CHKERRQ(err_PETSc)
|
||||
end if
|
||||
|
||||
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')
|
||||
|
||||
call HDF5_read(tempN,groupHandle,'phi',.false.)
|
||||
phi = reshape(tempN,[cells(1),cells(2),cells3])
|
||||
call HDF5_read(tempN,groupHandle,'phi_lastInc',.false.)
|
||||
phi_lastInc = reshape(tempN,[cells(1),cells(2),cells3])
|
||||
end if restartRead
|
||||
|
||||
ce = 0
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1)
|
||||
ce = ce + 1
|
||||
|
@ -285,6 +302,36 @@ subroutine grid_damage_spectral_forward(cutBack)
|
|||
end subroutine grid_damage_spectral_forward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Write current solver and constitutive data for restart to file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_damage_spectral_restartWrite
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
DM :: dm_local
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
PetscScalar, dimension(:,:,:), pointer :: phi
|
||||
|
||||
call SNESGetDM(SNES_damage,dm_local,err_PETSc);
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(dm_local,solution_vec,phi,err_PETSc);
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
print'(1x,a)', 'writing damage solver data required for restart to file'; flush(IO_STDOUT)
|
||||
|
||||
fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','a')
|
||||
groupHandle = HDF5_openGroup(fileHandle,'solver')
|
||||
call HDF5_write(reshape(phi,[1,product(cells(1:2))*cells3]),groupHandle,'phi')
|
||||
call HDF5_write(reshape(phi_lastInc,[1,product(cells(1:2))*cells3]),groupHandle,'phi_lastInc')
|
||||
call HDF5_closeGroup(groupHandle)
|
||||
call HDF5_closeFile(fileHandle)
|
||||
|
||||
call DMDAVecRestoreArrayF90(dm_local,solution_vec,phi,err_PETSc);
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_damage_spectral_restartWrite
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Construct the residual vector.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
@ -327,7 +374,7 @@ end subroutine formResidual
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief update reference viscosity and conductivity
|
||||
!> @brief Update reference viscosity and conductivity.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine updateReference()
|
||||
|
||||
|
|
|
@ -281,7 +281,7 @@ end subroutine grid_thermal_spectral_forward
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Write current solver and constitutive data for restart to file
|
||||
!> @brief Write current solver and constitutive data for restart to file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_thermal_spectral_restartWrite
|
||||
|
||||
|
@ -313,7 +313,7 @@ end subroutine grid_thermal_spectral_restartWrite
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief forms the spectral thermal residual vector
|
||||
!> @brief Construct the residual vector.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine formResidual(residual_subdomain,x_scal,r,dummy,err_PETSc)
|
||||
|
||||
|
@ -354,7 +354,7 @@ end subroutine formResidual
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief update reference viscosity and conductivity
|
||||
!> @brief Update reference viscosity and conductivity.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine updateReference()
|
||||
|
||||
|
|
|
@ -120,8 +120,8 @@ module spectral_utilities
|
|||
utilities_GreenConvolution, &
|
||||
utilities_divergenceRMS, &
|
||||
utilities_curlRMS, &
|
||||
utilities_ScalarGradient, &
|
||||
utilities_VectorDivergence, &
|
||||
utilities_scalarGradient, &
|
||||
utilities_vectorDivergence, &
|
||||
utilities_maskedCompliance, &
|
||||
utilities_constitutiveResponse, &
|
||||
utilities_calculateRate, &
|
||||
|
@ -577,9 +577,6 @@ real(pReal) function utilities_divergenceRMS(tensorField)
|
|||
complex(pReal), dimension(3) :: rescaledGeom
|
||||
|
||||
|
||||
print'(/,1x,a)', '... calculating divergence ................................................'
|
||||
flush(IO_STDOUT)
|
||||
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,1:cells(2),1:cells3) = 0.0_pReal
|
||||
tensorField_real(1:3,1:3,1:cells(1), 1:cells(2),1:cells3) = tensorField
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
|
@ -628,9 +625,6 @@ real(pReal) function utilities_curlRMS(tensorField)
|
|||
complex(pReal), dimension(3) :: rescaledGeom
|
||||
|
||||
|
||||
print'(/,1x,a)', '... calculating curl ......................................................'
|
||||
flush(IO_STDOUT)
|
||||
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,1:cells(2),1:cells3) = 0.0_pReal
|
||||
tensorField_real(1:3,1:3,1:cells(1), 1:cells(2),1:cells3) = tensorField
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
|
@ -757,7 +751,7 @@ end function utilities_maskedCompliance
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Calculate gradient of scalar field.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function utilities_ScalarGradient(field) result(grad)
|
||||
function utilities_scalarGradient(field) result(grad)
|
||||
|
||||
real(pReal), intent(in), dimension( cells(1),cells(2),cells3) :: field
|
||||
real(pReal), dimension(3,cells(1),cells(2),cells3) :: grad
|
||||
|
@ -769,18 +763,18 @@ function utilities_ScalarGradient(field) result(grad)
|
|||
scalarField_real(1:cells(1), 1:cells(2),1:cells3) = field
|
||||
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
|
||||
do j = 1, cells2; do k = 1, cells(3); do i = 1,cells1Red
|
||||
vectorField_fourier(1:3,i,k,j) = scalarField_fourier(i,k,j)*xi1st(1:3,i,k,j) ! ToDo: no -conjg?
|
||||
vectorField_fourier(1:3,i,k,j) = scalarField_fourier(i,k,j)*xi1st(1:3,i,k,j)
|
||||
end do; end do; end do
|
||||
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
|
||||
grad = vectorField_real(1:3,1:cells(1),1:cells(2),1:cells3)*wgt
|
||||
|
||||
end function utilities_ScalarGradient
|
||||
end function utilities_scalarGradient
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Calculate divergence of vector field.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function utilities_VectorDivergence(field) result(div)
|
||||
function utilities_vectorDivergence(field) result(div)
|
||||
|
||||
real(pReal), intent(in), dimension(3,cells(1),cells(2),cells3) :: field
|
||||
real(pReal), dimension( cells(1),cells(2),cells3) :: div
|
||||
|
@ -790,11 +784,11 @@ function utilities_VectorDivergence(field) result(div)
|
|||
vectorField_real(1:3,1:cells(1), 1:cells(2),1:cells3) = field
|
||||
call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier)
|
||||
scalarField_fourier(1:cells1Red,1:cells(3),1:cells2) = sum(vectorField_fourier(1:3,1:cells1Red,1:cells(3),1:cells2) &
|
||||
*conjg(-xi1st),1)
|
||||
*conjg(-xi1st),1) ! ToDo: use "xi1st" instead of "conjg(-xi1st)"?
|
||||
call fftw_mpi_execute_dft_c2r(planScalarBack,scalarField_fourier,scalarField_real)
|
||||
div = scalarField_real(1:cells(1),1:cells(2),1:cells3)*wgt
|
||||
|
||||
end function utilities_VectorDivergence
|
||||
end function utilities_vectorDivergence
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
@ -936,7 +930,7 @@ end function utilities_forwardField
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculates filter for fourier convolution depending on type given in numerics.config
|
||||
!> @brief Calculate Filter for Fourier convolution.
|
||||
!> @details this is the full operator to calculate derivatives, i.e. 2 \pi i k for the
|
||||
! standard approach
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
@ -1133,43 +1127,116 @@ subroutine selfTest()
|
|||
real(pReal), allocatable, dimension(:,:,:,:,:) :: tensorField_real_
|
||||
real(pReal), allocatable, dimension(:,:,:,:) :: vectorField_real_
|
||||
real(pReal), allocatable, dimension(:,:,:) :: scalarField_real_
|
||||
real(pReal), dimension(3,3) :: tensorSum
|
||||
real(pReal), dimension(3) :: vectorSum
|
||||
real(pReal) :: scalarSum
|
||||
real(pReal), dimension(3,3) :: r
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
|
||||
|
||||
call random_number(tensorField_real)
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
tensorField_real_ = tensorField_real
|
||||
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
|
||||
if (worldsize==1) then
|
||||
if (any(dNeq(sum(sum(sum(tensorField_real_,dim=5),dim=4),dim=3)/tensorField_fourier(:,:,1,1,1)%re,1.0_pReal,1.0e-12_pReal))) &
|
||||
error stop 'tensorField avg'
|
||||
call MPI_Allreduce(sum(sum(sum(tensorField_real_,dim=5),dim=4),dim=3),tensorSum,9_MPI_INTEGER_KIND, &
|
||||
MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (worldrank==0) then
|
||||
if (any(dNeq(tensorSum/tensorField_fourier(:,:,1,1,1)%re,1.0_pReal,1.0e-12_pReal))) &
|
||||
error stop 'mismatch avg tensorField FFT <-> real'
|
||||
end if
|
||||
call fftw_mpi_execute_dft_c2r(planTensorBack,tensorField_fourier,tensorField_real)
|
||||
tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
if (maxval(abs(tensorField_real_ - tensorField_real*wgt))>5.0e-15_pReal) error stop 'tensorField'
|
||||
if (maxval(abs(tensorField_real_ - tensorField_real*wgt))>5.0e-15_pReal) &
|
||||
error stop 'mismatch tensorField FFT/invFFT <-> real'
|
||||
|
||||
call random_number(vectorField_real)
|
||||
vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
vectorField_real_ = vectorField_real
|
||||
call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier)
|
||||
if (worldsize==1) then
|
||||
if (any(dNeq(sum(sum(sum(vectorField_real_,dim=4),dim=3),dim=2)/vectorField_fourier(:,1,1,1)%re,1.0_pReal,1.0e-12_pReal))) &
|
||||
error stop 'vector avg'
|
||||
call MPI_Allreduce(sum(sum(sum(vectorField_real_,dim=4),dim=3),dim=2),vectorSum,3_MPI_INTEGER_KIND, &
|
||||
MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (worldrank==0) then
|
||||
if (any(dNeq(vectorSum/vectorField_fourier(:,1,1,1)%re,1.0_pReal,1.0e-12_pReal))) &
|
||||
error stop 'mismatch avg vectorField FFT <-> real'
|
||||
end if
|
||||
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)
|
||||
vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
if (maxval(abs(vectorField_real_ - vectorField_real*wgt))>5.0e-15_pReal) error stop 'vectorField'
|
||||
if (maxval(abs(vectorField_real_ - vectorField_real*wgt))>5.0e-15_pReal) &
|
||||
error stop 'mismatch vectorField FFT/invFFT <-> real'
|
||||
|
||||
call random_number(scalarField_real)
|
||||
scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
scalarField_real_ = scalarField_real
|
||||
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
|
||||
if (worldsize==1) then
|
||||
if (dNeq(sum(sum(sum(scalarField_real_,dim=3),dim=2),dim=1)/scalarField_fourier(1,1,1)%re,1.0_pReal,1.0e-12_pReal)) &
|
||||
error stop 'scalar avg'
|
||||
call MPI_Allreduce(sum(sum(sum(scalarField_real_,dim=3),dim=2),dim=1),scalarSum,1_MPI_INTEGER_KIND, &
|
||||
MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (worldrank==0) then
|
||||
if (dNeq(scalarSum/scalarField_fourier(1,1,1)%re,1.0_pReal,1.0e-12_pReal)) &
|
||||
error stop 'mismatch avg scalarField FFT <-> real'
|
||||
end if
|
||||
call fftw_mpi_execute_dft_c2r(planScalarBack,scalarField_fourier,scalarField_real)
|
||||
scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
|
||||
if (maxval(abs(scalarField_real_ - scalarField_real*wgt))>5.0e-15_pReal) error stop 'scalarField'
|
||||
if (maxval(abs(scalarField_real_ - scalarField_real*wgt))>5.0e-15_pReal) &
|
||||
error stop 'mismatch scalarField FFT/invFFT <-> real'
|
||||
|
||||
call random_number(r)
|
||||
call MPI_Bcast(r,9_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'
|
||||
|
||||
scalarField_real_ = r(1,1)
|
||||
if (maxval(abs(utilities_scalarGradient(scalarField_real_)))>5.0e-9_pReal) error stop 'non-zero grad(const)'
|
||||
|
||||
vectorField_real_ = spread(spread(spread(r(1,:),2,cells(1)),3,cells(2)),4,cells3)
|
||||
if (maxval(abs(utilities_vectorDivergence(vectorField_real_)))>5.0e-9_pReal) error stop 'non-zero div(const)'
|
||||
|
||||
tensorField_real_ = spread(spread(spread(r,3,cells(1)),4,cells(2)),5,cells3)
|
||||
if (utilities_divergenceRMS(tensorField_real_)>5.0e-14_pReal) error stop 'non-zero RMS div(const)'
|
||||
if (utilities_curlRMS(tensorField_real_)>5.0e-14_pReal) error stop 'non-zero RMS curl(const)'
|
||||
|
||||
if (cells(1) > 2 .and. spectral_derivative_ID == DERIVATIVE_CONTINUOUS_ID) then
|
||||
scalarField_real_ = spread(spread(planeCosine(cells(1)),2,cells(2)),3,cells3)
|
||||
vectorField_real_ = utilities_scalarGradient(scalarField_real_)/TAU*geomSize(1)
|
||||
scalarField_real_ = -spread(spread(planeSine (cells(1)),2,cells(2)),3,cells3)
|
||||
if (maxval(abs(vectorField_real_(1,:,:,:) - scalarField_real_))>5.0e-14_pReal) error stop 'grad cosine'
|
||||
scalarField_real_ = spread(spread(planeSine (cells(1)),2,cells(2)),3,cells3)
|
||||
vectorField_real_ = utilities_scalarGradient(scalarField_real_)/TAU*geomSize(1)
|
||||
scalarField_real_ = spread(spread(planeCosine(cells(1)),2,cells(2)),3,cells3)
|
||||
if (maxval(abs(vectorField_real_(1,:,:,:) - scalarField_real_))>5.0e-14_pReal) error stop 'grad sine'
|
||||
|
||||
vectorField_real_(2:3,:,:,:) = 0.0_pReal
|
||||
vectorField_real_(1,:,:,:) = spread(spread(planeCosine(cells(1)),2,cells(2)),3,cells3)
|
||||
scalarField_real_ = utilities_vectorDivergence(vectorField_real_)/TAU*geomSize(1)
|
||||
vectorField_real_(1,:,:,:) =-spread(spread(planeSine( cells(1)),2,cells(2)),3,cells3)
|
||||
if (maxval(abs(vectorField_real_(1,:,:,:) - scalarField_real_))>5.0e-14_pReal) error stop 'div cosine'
|
||||
vectorField_real_(2:3,:,:,:) = 0.0_pReal
|
||||
vectorField_real_(1,:,:,:) = spread(spread(planeSine( cells(1)),2,cells(2)),3,cells3)
|
||||
scalarField_real_ = utilities_vectorDivergence(vectorField_real_)/TAU*geomSize(1)
|
||||
vectorField_real_(1,:,:,:) = spread(spread(planeCosine(cells(1)),2,cells(2)),3,cells3)
|
||||
if (maxval(abs(vectorField_real_(1,:,:,:) - scalarField_real_))>5.0e-14_pReal) error stop 'div sine'
|
||||
end if
|
||||
|
||||
contains
|
||||
|
||||
function planeCosine(n)
|
||||
integer, intent(in) :: n
|
||||
real(pReal), dimension(n) :: planeCosine
|
||||
|
||||
|
||||
planeCosine = cos(real(math_range(n),pReal)/real(n,pReal)*TAU-TAU/real(n*2,pReal))
|
||||
|
||||
end function planeCosine
|
||||
|
||||
function planeSine(n)
|
||||
integer, intent(in) :: n
|
||||
real(pReal), dimension(n) :: planeSine
|
||||
|
||||
|
||||
planeSine = sin(real(math_range(n),pReal)/real(n,pReal)*TAU-TAU/real(n*2,pReal))
|
||||
|
||||
end function planeSine
|
||||
|
||||
end subroutine selfTest
|
||||
|
||||
|
|
|
@ -406,6 +406,9 @@ subroutine homogenization_restartWrite(fileHandle)
|
|||
|
||||
call HDF5_write(homogState(ho)%state,groupHandle(2),'omega_mechanical') ! ToDo: should be done by mech
|
||||
|
||||
if (damageState_h(ho)%sizeState > 0) &
|
||||
call HDF5_write(damageState_h(ho)%state,groupHandle(2),'omega_damage') ! ToDo: should be done by mech
|
||||
|
||||
call HDF5_closeGroup(groupHandle(2))
|
||||
|
||||
end do
|
||||
|
@ -433,6 +436,9 @@ subroutine homogenization_restartRead(fileHandle)
|
|||
|
||||
call HDF5_read(homogState(ho)%state0,groupHandle(2),'omega_mechanical') ! ToDo: should be done by mech
|
||||
|
||||
if (damageState_h(ho)%sizeState > 0) &
|
||||
call HDF5_read(damageState_h(ho)%state0,groupHandle(2),'omega_damage') ! ToDo: should be done by mech
|
||||
|
||||
call HDF5_closeGroup(groupHandle(2))
|
||||
|
||||
end do
|
||||
|
|
|
@ -80,11 +80,15 @@ module subroutine damage_partition(ce)
|
|||
integer, intent(in) :: ce
|
||||
|
||||
real(pReal) :: phi
|
||||
integer :: co
|
||||
|
||||
|
||||
if (damageState_h(material_homogenizationID(ce))%sizeState < 1) return
|
||||
phi = damagestate_h(material_homogenizationID(ce))%state(1,material_homogenizationEntry(ce))
|
||||
call phase_set_phi(phi,1,ce)
|
||||
do co = 1, homogenization_Nconstituents(material_homogenizationID(ce))
|
||||
call phase_set_phi(phi,co,ce)
|
||||
end do
|
||||
|
||||
|
||||
end subroutine damage_partition
|
||||
|
||||
|
|
|
@ -18,6 +18,7 @@ module materialpoint
|
|||
use math
|
||||
use rotations
|
||||
use polynomials
|
||||
use tables
|
||||
use lattice
|
||||
use material
|
||||
use phase
|
||||
|
@ -40,37 +41,38 @@ contains
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Initialize all modules.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine materialpoint_initAll
|
||||
subroutine materialpoint_initAll()
|
||||
|
||||
call parallelization_init
|
||||
call CLI_init ! Spectral and FEM interface to commandline
|
||||
call signals_init
|
||||
call prec_init
|
||||
call IO_init
|
||||
call parallelization_init()
|
||||
call CLI_init() ! grid and mesh commandline interface
|
||||
call signals_init()
|
||||
call prec_init()
|
||||
call IO_init()
|
||||
#if defined(MESH)
|
||||
call FEM_quadrature_init
|
||||
call FEM_quadrature_init()
|
||||
#elif defined(GRID)
|
||||
call base64_init
|
||||
call base64_init()
|
||||
#endif
|
||||
call YAML_types_init
|
||||
call YAML_parse_init
|
||||
call HDF5_utilities_init
|
||||
call YAML_types_init()
|
||||
call YAML_parse_init()
|
||||
call HDF5_utilities_init()
|
||||
call results_init(restart=CLI_restartInc>0)
|
||||
call config_init
|
||||
call math_init
|
||||
call rotations_init
|
||||
call polynomials_init
|
||||
call lattice_init
|
||||
call config_init()
|
||||
call math_init()
|
||||
call rotations_init()
|
||||
call polynomials_init()
|
||||
call tables_init()
|
||||
call lattice_init()
|
||||
#if defined(MESH)
|
||||
call discretization_mesh_init(restart=CLI_restartInc>0)
|
||||
#elif defined(GRID)
|
||||
call discretization_grid_init(restart=CLI_restartInc>0)
|
||||
#endif
|
||||
call material_init(restart=CLI_restartInc>0)
|
||||
call phase_init
|
||||
call homogenization_init
|
||||
call materialpoint_init
|
||||
call config_deallocate
|
||||
call phase_init()
|
||||
call homogenization_init()
|
||||
call materialpoint_init()
|
||||
call config_deallocate()
|
||||
|
||||
end subroutine materialpoint_initAll
|
||||
|
||||
|
@ -78,7 +80,7 @@ end subroutine materialpoint_initAll
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Read restart information if needed.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine materialpoint_init
|
||||
subroutine materialpoint_init()
|
||||
|
||||
integer(HID_T) :: fileHandle
|
||||
|
||||
|
@ -103,7 +105,7 @@ end subroutine materialpoint_init
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Write restart information.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine materialpoint_restartWrite
|
||||
subroutine materialpoint_restartWrite()
|
||||
|
||||
integer(HID_T) :: fileHandle
|
||||
|
||||
|
@ -123,10 +125,10 @@ end subroutine materialpoint_restartWrite
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Forward data for new time increment.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine materialpoint_forward
|
||||
subroutine materialpoint_forward()
|
||||
|
||||
call homogenization_forward
|
||||
call phase_forward
|
||||
call homogenization_forward()
|
||||
call phase_forward()
|
||||
|
||||
end subroutine materialpoint_forward
|
||||
|
||||
|
@ -139,13 +141,13 @@ subroutine materialpoint_results(inc,time)
|
|||
integer, intent(in) :: inc
|
||||
real(pReal), intent(in) :: time
|
||||
|
||||
call results_openJobFile
|
||||
call results_openJobFile()
|
||||
call results_addIncrement(inc,time)
|
||||
call phase_results
|
||||
call homogenization_results
|
||||
call discretization_results
|
||||
call results_finalizeIncrement
|
||||
call results_closeJobFile
|
||||
call phase_results()
|
||||
call homogenization_results()
|
||||
call discretization_results()
|
||||
call results_finalizeIncrement()
|
||||
call results_closeJobFile()
|
||||
|
||||
end subroutine materialpoint_results
|
||||
|
||||
|
|
|
@ -53,7 +53,7 @@ contains
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Initialize shared memory (openMP) and distributed memory (MPI) parallelization.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine parallelization_init
|
||||
subroutine parallelization_init()
|
||||
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI, typeSize, version, subversion, devNull
|
||||
character(len=4) :: rank_str
|
||||
|
|
|
@ -9,6 +9,7 @@ module phase
|
|||
use math
|
||||
use rotations
|
||||
use polynomials
|
||||
use tables
|
||||
use IO
|
||||
use config
|
||||
use material
|
||||
|
@ -160,6 +161,11 @@ module phase
|
|||
integer, intent(in) :: ph
|
||||
end subroutine thermal_restartWrite
|
||||
|
||||
module subroutine damage_restartWrite(groupHandle,ph)
|
||||
integer(HID_T), intent(in) :: groupHandle
|
||||
integer, intent(in) :: ph
|
||||
end subroutine damage_restartWrite
|
||||
|
||||
module subroutine mechanical_restartRead(groupHandle,ph)
|
||||
integer(HID_T), intent(in) :: groupHandle
|
||||
integer, intent(in) :: ph
|
||||
|
@ -170,6 +176,11 @@ module phase
|
|||
integer, intent(in) :: ph
|
||||
end subroutine thermal_restartRead
|
||||
|
||||
module subroutine damage_restartRead(groupHandle,ph)
|
||||
integer(HID_T), intent(in) :: groupHandle
|
||||
integer, intent(in) :: ph
|
||||
end subroutine damage_restartRead
|
||||
|
||||
module function mechanical_S(ph,en) result(S)
|
||||
integer, intent(in) :: ph,en
|
||||
real(pReal), dimension(3,3) :: S
|
||||
|
@ -674,6 +685,7 @@ subroutine phase_restartWrite(fileHandle)
|
|||
|
||||
call mechanical_restartWrite(groupHandle(2),ph)
|
||||
call thermal_restartWrite(groupHandle(2),ph)
|
||||
call damage_restartWrite(groupHandle(2),ph)
|
||||
|
||||
call HDF5_closeGroup(groupHandle(2))
|
||||
|
||||
|
@ -703,6 +715,7 @@ subroutine phase_restartRead(fileHandle)
|
|||
|
||||
call mechanical_restartRead(groupHandle(2),ph)
|
||||
call thermal_restartRead(groupHandle(2),ph)
|
||||
call damage_restartRead(groupHandle(2),ph)
|
||||
|
||||
call HDF5_closeGroup(groupHandle(2))
|
||||
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
!----------------------------------------------------------------------------------------------------
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief internal microstructure state for all damage sources and kinematics constitutive models
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(phase) damage
|
||||
|
||||
type :: tDamageParameters
|
||||
|
@ -310,6 +310,35 @@ function integrateDamageState(Delta_t,ph,en) result(broken)
|
|||
end function integrateDamageState
|
||||
|
||||
|
||||
module subroutine damage_restartWrite(groupHandle,ph)
|
||||
|
||||
integer(HID_T), intent(in) :: groupHandle
|
||||
integer, intent(in) :: ph
|
||||
|
||||
|
||||
select case(phase_damage(ph))
|
||||
case(DAMAGE_ISOBRITTLE_ID,DAMAGE_ANISOBRITTLE_ID)
|
||||
call HDF5_write(damageState(ph)%state,groupHandle,'omega_damage')
|
||||
end select
|
||||
|
||||
end subroutine damage_restartWrite
|
||||
|
||||
|
||||
module subroutine damage_restartRead(groupHandle,ph)
|
||||
|
||||
integer(HID_T), intent(in) :: groupHandle
|
||||
integer, intent(in) :: ph
|
||||
|
||||
|
||||
select case(phase_damage(ph))
|
||||
case(DAMAGE_ISOBRITTLE_ID,DAMAGE_ANISOBRITTLE_ID)
|
||||
call HDF5_read(damageState(ph)%state0,groupHandle,'omega_damage')
|
||||
end select
|
||||
|
||||
|
||||
end subroutine damage_restartRead
|
||||
|
||||
|
||||
!----------------------------------------------------------------------------------------------
|
||||
!< @brief writes damage sources results to HDF5 output file
|
||||
!----------------------------------------------------------------------------------------------
|
||||
|
|
|
@ -1783,6 +1783,6 @@ subroutine storeGeometry(ph)
|
|||
end do
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
end subroutine storeGeometry
|
||||
|
||||
end submodule nonlocal
|
||||
|
|
|
@ -11,11 +11,7 @@ submodule(phase:thermal) externalheat
|
|||
source_thermal_externalheat_offset !< which source is my current thermal dissipation mechanism?
|
||||
|
||||
type :: tParameters !< container type for internal constitutive parameters
|
||||
real(pReal), dimension(:), allocatable :: &
|
||||
t_n, &
|
||||
f_T
|
||||
integer :: &
|
||||
nIntervals
|
||||
type(tTable) :: f
|
||||
end type tParameters
|
||||
|
||||
type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters (len Ninstances)
|
||||
|
@ -64,10 +60,7 @@ module function externalheat_init(source_length) result(mySources)
|
|||
associate(prm => param(ph))
|
||||
src => sources%get_dict(so)
|
||||
|
||||
prm%t_n = src%get_as1dFloat('t_n')
|
||||
prm%nIntervals = size(prm%t_n) - 1
|
||||
|
||||
prm%f_T = src%get_as1dFloat('f_T',requiredSize = size(prm%t_n))
|
||||
prm%f = table(src,'t','f')
|
||||
|
||||
Nmembers = count(material_phaseID == ph)
|
||||
call phase_allocateState(thermalState(ph)%p(so),Nmembers,1,1,0)
|
||||
|
@ -111,23 +104,13 @@ module function externalheat_f_T(ph,en) result(f_T)
|
|||
f_T
|
||||
|
||||
integer :: &
|
||||
so, interval
|
||||
real(pReal) :: &
|
||||
frac_time
|
||||
so
|
||||
|
||||
|
||||
so = source_thermal_externalheat_offset(ph)
|
||||
|
||||
associate(prm => param(ph))
|
||||
do interval = 1, prm%nIntervals ! scan through all rate segments
|
||||
frac_time = (thermalState(ph)%p(so)%state(1,en) - prm%t_n(interval)) &
|
||||
/ (prm%t_n(interval+1) - prm%t_n(interval)) ! fractional time within segment
|
||||
if ( (frac_time < 0.0_pReal .and. interval == 1) &
|
||||
.or. (frac_time >= 1.0_pReal .and. interval == prm%nIntervals) &
|
||||
.or. (frac_time >= 0.0_pReal .and. frac_time < 1.0_pReal) ) &
|
||||
f_T = prm%f_T(interval ) * (1.0_pReal - frac_time) + &
|
||||
prm%f_T(interval+1) * frac_time ! interpolate heat rate between segment boundaries...
|
||||
! ...or extrapolate if outside of bounds
|
||||
end do
|
||||
f_T = prm%f%at(thermalState(ph)%p(so)%state(1,en))
|
||||
end associate
|
||||
|
||||
end function externalheat_f_T
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @author Martin Diehl, KU Leuven
|
||||
!> @brief Polynomial representation for variable data
|
||||
!> @brief Polynomial representation for variable data.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module polynomials
|
||||
use prec
|
||||
|
@ -19,8 +19,8 @@ module polynomials
|
|||
end type tPolynomial
|
||||
|
||||
interface polynomial
|
||||
module procedure polynomial_from_dict
|
||||
module procedure polynomial_from_coef
|
||||
module procedure polynomial_from_dict
|
||||
end interface polynomial
|
||||
|
||||
public :: &
|
||||
|
@ -43,7 +43,7 @@ end subroutine polynomials_init
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Initialize a Polynomial from Coefficients.
|
||||
!> @brief Initialize a polynomial from coefficients.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function polynomial_from_coef(coef,x_ref) result(p)
|
||||
|
||||
|
@ -59,7 +59,7 @@ end function polynomial_from_coef
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Initialize a Polynomial from a Dictionary with Coefficients.
|
||||
!> @brief Initialize a polynomial from a dictionary with coefficients.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function polynomial_from_dict(dict,y,x) result(p)
|
||||
|
||||
|
@ -93,7 +93,7 @@ end function polynomial_from_dict
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Evaluate a Polynomial.
|
||||
!> @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)
|
||||
|
|
|
@ -26,7 +26,7 @@ module prec
|
|||
PetscInt, private :: dummy_int
|
||||
integer, parameter :: pPETSCINT = kind(dummy_int)
|
||||
PetscScalar, private :: dummy_scalar
|
||||
real(pReal), parameter :: pPETSCSCALAR = kind(dummy_scalar)
|
||||
real(pReal), parameter, private :: pPETSCSCALAR = kind(dummy_scalar)
|
||||
#endif
|
||||
integer, parameter :: pSTRINGLEN = 256 !< default string length
|
||||
integer, parameter :: pPATHLEN = 4096 !< maximum length of a path name on linux
|
||||
|
@ -254,8 +254,9 @@ subroutine selfTest()
|
|||
integer(pI64), dimension(1) :: i
|
||||
real(pReal), dimension(2) :: r
|
||||
|
||||
|
||||
#ifdef PETSC
|
||||
if (pReal /= pPETSCSCALAR) error stop 'PetSc and Fortran scalar datatypes do not match'
|
||||
if (pReal /= pPETSCSCALAR) error stop 'PETSc and DAMASK scalar datatypes do not match'
|
||||
#endif
|
||||
realloc_lhs_test = [1,2]
|
||||
if (any(realloc_lhs_test/=[1,2])) error stop 'LHS allocation'
|
||||
|
|
|
@ -0,0 +1,145 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @author Martin Diehl, KU Leuven
|
||||
!> @author Philip Eisenlohr, Michigan State University
|
||||
!> @brief Tabular representation of variable data.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module tables
|
||||
use prec
|
||||
use IO
|
||||
use YAML_parse
|
||||
use YAML_types
|
||||
|
||||
implicit none(type,external)
|
||||
private
|
||||
|
||||
type, public :: tTable
|
||||
real(pReal), dimension(:), allocatable :: x,y
|
||||
contains
|
||||
procedure, public :: at => eval
|
||||
end type tTable
|
||||
|
||||
interface table
|
||||
module procedure table_from_values
|
||||
module procedure table_from_dict
|
||||
end interface table
|
||||
|
||||
public :: &
|
||||
table, &
|
||||
tables_init
|
||||
|
||||
contains
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Run self-test.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine tables_init()
|
||||
|
||||
print'(/,1x,a)', '<<<+- tables init -+>>>'; flush(IO_STDOUT)
|
||||
|
||||
call selfTest()
|
||||
|
||||
end subroutine tables_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Initialize a table from values.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function table_from_values(x,y) result(t)
|
||||
|
||||
real(pReal), dimension(:), intent(in) :: x,y
|
||||
type(tTable) :: t
|
||||
|
||||
|
||||
if (size(x) < 1) call IO_error(603,ext_msg='missing tabulated x data')
|
||||
if (size(y) < 1) call IO_error(603,ext_msg='missing tabulated y data')
|
||||
if (size(x) /= size(y)) call IO_error(603,ext_msg='shape mismatch in tabulated data')
|
||||
if (size(x) /= 1) then
|
||||
if (any(x(2:size(x))-x(1:size(x)-1) <= 0.0_pReal)) &
|
||||
call IO_error(603,ext_msg='ordinate data does not increase monotonically')
|
||||
end if
|
||||
|
||||
t%x = x
|
||||
t%y = y
|
||||
|
||||
end function table_from_values
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Initialize a table from a dictionary with values.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function table_from_dict(dict,x_label,y_label) result(t)
|
||||
|
||||
type(tDict), intent(in) :: dict
|
||||
character(len=*), intent(in) :: x_label, y_label
|
||||
type(tTable) :: t
|
||||
|
||||
|
||||
t = tTable(dict%get_as1dFloat(x_label),dict%get_as1dFloat(y_label))
|
||||
|
||||
end function table_from_dict
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Linearly interpolate/extrapolate tabular data.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function eval(self,x) result(y)
|
||||
|
||||
class(tTable), intent(in) :: self
|
||||
real(pReal), intent(in) :: x
|
||||
real(pReal) :: y
|
||||
|
||||
integer :: i
|
||||
|
||||
|
||||
if (size(self%x) == 1) then
|
||||
y = self%y(1)
|
||||
else
|
||||
i = max(1,min(findloc(self%x<x,.true.,dim=1,back=.true.),size(self%x)-1))
|
||||
y = self%y(i) &
|
||||
+ (x-self%x(i)) * (self%y(i+1)-self%y(i)) / (self%x(i+1)-self%x(i))
|
||||
end if
|
||||
|
||||
end function eval
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Check correctness of table functionality.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine selfTest()
|
||||
|
||||
type(tTable) :: t
|
||||
real(pReal), dimension(*), parameter :: &
|
||||
x = real([ 1., 2., 3., 4.],pReal), &
|
||||
y = real([ 1., 3., 2.,-2.],pReal), &
|
||||
x_eval = real([ 0.0, 0.5, 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0, 4.5, 5.0],pReal), &
|
||||
y_true = real([-1.0, 0.0, 1.0, 2.0, 3.0, 2.5 ,2.0, 0.0,-2.0,-4.0,-6.0],pReal)
|
||||
integer :: i
|
||||
type(tDict), pointer :: dict
|
||||
type(tList), pointer :: l_x, l_y
|
||||
real(pReal) :: r
|
||||
|
||||
|
||||
call random_number(r)
|
||||
t = table(real([0.],pReal),real([r],pReal))
|
||||
if (dNeq(r,t%at(r),1.0e-9_pReal)) error stop 'table eval/mono'
|
||||
|
||||
r = r-0.5_pReal
|
||||
t = table(x+r,y)
|
||||
do i = 1, size(x_eval)
|
||||
if (dNeq(y_true(i),t%at(x_eval(i)+r),1.0e-9_pReal)) error stop 'table eval/values'
|
||||
end do
|
||||
|
||||
l_x => YAML_parse_str_asList('[1, 2, 3, 4]'//IO_EOL)
|
||||
l_y => YAML_parse_str_asList('[1, 3, 2,-2]'//IO_EOL)
|
||||
allocate(dict)
|
||||
call dict%set('t',l_x)
|
||||
call dict%set('T',l_y)
|
||||
t = table(dict,'t','T')
|
||||
do i = 1, size(x_eval)
|
||||
if (dNeq(y_true(i),t%at(x_eval(i)))) error stop 'table eval/dict'
|
||||
end do
|
||||
|
||||
end subroutine selfTest
|
||||
|
||||
end module tables
|
Loading…
Reference in New Issue