Merge branch 'development' into 44-column-major-access-to-interaction-matrices

This commit is contained in:
Martin Diehl 2018-09-13 05:55:59 +02:00
commit ae8efe2755
38 changed files with 1580 additions and 26479 deletions

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@ -29,6 +29,11 @@ before_script:
done done
- source $DAMASKROOT/env/DAMASK.sh - source $DAMASKROOT/env/DAMASK.sh
- cd $DAMASKROOT/PRIVATE/testing - cd $DAMASKROOT/PRIVATE/testing
- echo Job start:" $(date)"
###################################################################################################
after_script:
- echo Job end:" $(date)"
################################################################################################### ###################################################################################################
variables: variables:
@ -47,6 +52,7 @@ variables:
# =============================================================================================== # ===============================================================================================
# ++++++++++++ Compiler ++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++ Compiler ++++++++++++++++++++++++++++++++++++++++++++++
IntelCompiler16_0: "Compiler/Intel/16.0 Libraries/IMKL/2016" IntelCompiler16_0: "Compiler/Intel/16.0 Libraries/IMKL/2016"
IntelCompiler16_4: "Compiler/Intel/16.4 Libraries/IMKL/2016-4"
IntelCompiler17_0: "Compiler/Intel/17.0 Libraries/IMKL/2017" IntelCompiler17_0: "Compiler/Intel/17.0 Libraries/IMKL/2017"
IntelCompiler18_1: "Compiler/Intel/18.1 Libraries/IMKL/2018" IntelCompiler18_1: "Compiler/Intel/18.1 Libraries/IMKL/2018"
GNUCompiler7_3: "Compiler/GNU/7.3" GNUCompiler7_3: "Compiler/GNU/7.3"
@ -347,7 +353,7 @@ TextureComponents:
Marc_compileIfort2017: Marc_compileIfort2017:
stage: compileMarc2017 stage: compileMarc2017
script: script:
- module load $IntelCompiler17_0 $MSC2017 - module load $IntelCompiler16_4 $MSC2017
- Marc_compileIfort/test.py -m 2017 - Marc_compileIfort/test.py -m 2017
except: except:
- master - master
@ -357,7 +363,7 @@ Marc_compileIfort2017:
Hex_elastic: Hex_elastic:
stage: marc stage: marc
script: script:
- module load $IntelCompiler17_0 $MSC - module load $IntelCompiler16_4 $MSC
- Hex_elastic/test.py - Hex_elastic/test.py
except: except:
- master - master
@ -366,7 +372,7 @@ Hex_elastic:
CubicFCC_elastic: CubicFCC_elastic:
stage: marc stage: marc
script: script:
- module load $IntelCompiler17_0 $MSC - module load $IntelCompiler16_4 $MSC
- CubicFCC_elastic/test.py - CubicFCC_elastic/test.py
except: except:
- master - master
@ -375,7 +381,7 @@ CubicFCC_elastic:
CubicBCC_elastic: CubicBCC_elastic:
stage: marc stage: marc
script: script:
- module load $IntelCompiler17_0 $MSC - module load $IntelCompiler16_4 $MSC
- CubicBCC_elastic/test.py - CubicBCC_elastic/test.py
except: except:
- master - master
@ -384,7 +390,7 @@ CubicBCC_elastic:
J2_plasticBehavior: J2_plasticBehavior:
stage: marc stage: marc
script: script:
- module load $IntelCompiler17_0 $MSC - module load $IntelCompiler16_4 $MSC
- J2_plasticBehavior/test.py - J2_plasticBehavior/test.py
except: except:
- master - master
@ -394,7 +400,7 @@ J2_plasticBehavior:
Abaqus_compile2017: Abaqus_compile2017:
stage: compileAbaqus2017 stage: compileAbaqus2017
script: script:
- module load $IntelCompiler16_0 $Abaqus2017 - module load $IntelCompiler16_4 $Abaqus2017
- Abaqus_compileIfort/test.py -a 2017 - Abaqus_compileIfort/test.py -a 2017
except: except:
- master - master
@ -410,7 +416,7 @@ SpectralExample:
AbaqusExample: AbaqusExample:
stage: example stage: example
script: script:
- module load $IntelCompiler16_0 $Abaqus - module load $IntelCompiler16_4 $Abaqus
- Abaqus_example/test.py - Abaqus_example/test.py
only: only:
- development - development

@ -1 +1 @@
Subproject commit fa02113fa7a0af3376648e4320318ec337fe79aa Subproject commit 2c40bb79f9a57d2178eb7be0e533fd5104f9f87e

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@ -1 +1 @@
v2.0.2-485-gf2acc148 v2.0.2-540-gce6e6679

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@ -1,52 +0,0 @@
#!/bin/ksh
# 1st arg: $DIR
# 2nd arg: $DIRJOB
# 3rd arg: $user
# 4th arg: $program
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 on host `hostname`"
echo "program: $program"
$DFORTRAN $user || \
{
echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
userobj=$usernoext.o
$LOAD ${program} $DIR/lib/main.o\
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
${userobj-} \
$DIR/lib/srclib.a \
$MNFLIBS \
$MDUSER \
../lib/mdsrc.a \
../lib/mcvfit.a \
$STUBS \
${SOLVERLIBS} \
$TKLIBS \
$MRCLIBS \
$METISLIBS \
$BLAS \
$SYSLIBS || \
{
echo "$0: link failed for $usernoext.o on host `hostname`"
exit 1
}
/bin/rm $userobj
/bin/rm $DIRJOB/*.mod

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@ -1,52 +0,0 @@
#!/bin/ksh
# 1st arg: $DIR
# 2nd arg: $DIRJOB
# 3rd arg: $user
# 4th arg: $program
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 on host `hostname`"
echo "program: $program"
$DFORTHIGH $user || \
{
echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
userobj=$usernoext.o
$LOAD ${program} $DIR/lib/main.o\
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
${userobj-} \
$DIR/lib/srclib.a \
$MNFLIBS \
$MDUSER \
../lib/mdsrc.a \
../lib/mcvfit.a \
$STUBS \
${SOLVERLIBS} \
$TKLIBS \
$MRCLIBS \
$METISLIBS \
$BLAS \
$SYSLIBS || \
{
echo "$0: link failed for $usernoext.o on host `hostname`"
exit 1
}
/bin/rm $userobj
/bin/rm $DIRJOB/*.mod

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@ -1,52 +0,0 @@
#!/bin/ksh
# 1st arg: $DIR
# 2nd arg: $DIRJOB
# 3rd arg: $user
# 4th arg: $program
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 on host `hostname`"
echo "program: $program"
$DFORTLOW $user || \
{
echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
userobj=$usernoext.o
$LOAD ${program} $DIR/lib/main.o\
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
${userobj-} \
$DIR/lib/srclib.a \
$MNFLIBS \
$MDUSER \
../lib/mdsrc.a \
../lib/mcvfit.a \
$STUBS \
${SOLVERLIBS} \
$TKLIBS \
$MRCLIBS \
$METISLIBS \
$BLAS \
$SYSLIBS || \
{
echo "$0: link failed for $usernoext.o on host `hostname`"
exit 1
}
/bin/rm $userobj
/bin/rm $DIRJOB/*.mod

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@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

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@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

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@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

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@ -1,187 +0,0 @@
#!/bin/sh
#
# The exit status of this script is read by Mentat.
# Normal exit status is 0.
#
DIR=%INSTALLDIR%/marc%VERSION%
if test $MARCDIR1
then
DIR=$MARCDIR1
fi
if test -z "$DIR"; then
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
DIRSCRIPT=`dirname $REALCOM`
case $DIRSCRIPT in
\/*)
;;
*)
DIRSCRIPT=`pwd`/$DIRSCRIPT
;;
esac
. $DIRSCRIPT/getarch
DIR="$MENTAT_MARCDIR"
fi
SRCEXT=.f
SRCEXTC=.F
RSTEXT=.t08
PSTEXT=.t19
PSTEXTB=.t16
VWFCEXT=.vfs
slv=$1
version=$2
ndom_fea_solver=$3
ndom_preprocessor=$4
hostfile=$5
compat=$6
job=$7
srcfile=$8
srcmeth=$9
shift 9 # cannot use $10, $11, ...
restart=$1
postfile=$2
viewfactorsfile=$3
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
nprocds="-nprocds $ndom_fea_solver"
else
nprocd=""
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
nprocd="-nprocd $ndom_preprocessor"
else
nprocd=""
fi
fi
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
case "$srcmeth" in
-)
srcfile="-u $srcfile"
;;
compsave)
srcfile="-u $srcfile -save y"
;;
runsaved)
srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
else
srcfile=""
fi
if [ "$restart" != "" -a "$restart" != "-" ]; then
restart=`echo $restart | sed "s/$RSTEXT$//"`
restart="-r $restart"
else
restart=""
fi
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
postfile="-pid $postfile"
else
postfile=""
fi
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
viewfactorsfile="-vf $viewfactorsfile"
else
viewfactorsfile=""
fi
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
hostfile="-ho $hostfile"
else
hostfile=""
fi
if [ "$compat" != "" -a "$compat" != "-" ]; then
compat="-co $compat"
else
compat=""
fi
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
scr_dir="-sd $scr_dir"
else
scr_dir=""
fi
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
dcoup="-dcoup $dcoup"
else
dcoup=""
fi
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
else
assem_recov_nthread=""
fi
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
nthread="-nthread $nthread"
else
nthread=""
fi
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
nsolver="-nsolver $nsolver"
else
nsolver=""
fi
case "$mode" in
4) mode="-mo i4" ;;
8) mode="-mo i8" ;;
*) mode= ;;
esac
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
gpu="-gpu $gpu"
else
gpu=""
fi
rm -f $job.cnt
rm -f $job.sts
rm -f $job.out
rm -f $job.log
# To prevent a mismatch with the python version used by the solver
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
# unset environment variables PYTHONHOME and PYTHONPATH
unset PYTHONHOME
unset PYTHONPATH
"${DIR}/tools/run_damask_h" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
sleep 1
exit 0

View File

@ -1,187 +0,0 @@
#!/bin/sh
#
# The exit status of this script is read by Mentat.
# Normal exit status is 0.
#
DIR=%INSTALLDIR%/marc%VERSION%
if test $MARCDIR1
then
DIR=$MARCDIR1
fi
if test -z "$DIR"; then
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
DIRSCRIPT=`dirname $REALCOM`
case $DIRSCRIPT in
\/*)
;;
*)
DIRSCRIPT=`pwd`/$DIRSCRIPT
;;
esac
. $DIRSCRIPT/getarch
DIR="$MENTAT_MARCDIR"
fi
SRCEXT=.f
SRCEXTC=.F
RSTEXT=.t08
PSTEXT=.t19
PSTEXTB=.t16
VWFCEXT=.vfs
slv=$1
version=$2
ndom_fea_solver=$3
ndom_preprocessor=$4
hostfile=$5
compat=$6
job=$7
srcfile=$8
srcmeth=$9
shift 9 # cannot use $10, $11, ...
restart=$1
postfile=$2
viewfactorsfile=$3
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
nprocds="-nprocds $ndom_fea_solver"
else
nprocd=""
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
nprocd="-nprocd $ndom_preprocessor"
else
nprocd=""
fi
fi
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
case "$srcmeth" in
-)
srcfile="-u $srcfile"
;;
compsave)
srcfile="-u $srcfile -save y"
;;
runsaved)
srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
else
srcfile=""
fi
if [ "$restart" != "" -a "$restart" != "-" ]; then
restart=`echo $restart | sed "s/$RSTEXT$//"`
restart="-r $restart"
else
restart=""
fi
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
postfile="-pid $postfile"
else
postfile=""
fi
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
viewfactorsfile="-vf $viewfactorsfile"
else
viewfactorsfile=""
fi
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
hostfile="-ho $hostfile"
else
hostfile=""
fi
if [ "$compat" != "" -a "$compat" != "-" ]; then
compat="-co $compat"
else
compat=""
fi
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
scr_dir="-sd $scr_dir"
else
scr_dir=""
fi
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
dcoup="-dcoup $dcoup"
else
dcoup=""
fi
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
else
assem_recov_nthread=""
fi
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
nthread="-nthread $nthread"
else
nthread=""
fi
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
nsolver="-nsolver $nsolver"
else
nsolver=""
fi
case "$mode" in
4) mode="-mo i4" ;;
8) mode="-mo i8" ;;
*) mode= ;;
esac
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
gpu="-gpu $gpu"
else
gpu=""
fi
rm -f $job.cnt
rm -f $job.sts
rm -f $job.out
rm -f $job.log
# To prevent a mismatch with the python version used by the solver
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
# unset environment variables PYTHONHOME and PYTHONPATH
unset PYTHONHOME
unset PYTHONPATH
"${DIR}/tools/run_damask" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
sleep 1
exit 0

View File

@ -1,187 +0,0 @@
#!/bin/sh
#
# The exit status of this script is read by Mentat.
# Normal exit status is 0.
#
DIR=%INSTALLDIR%/marc%VERSION%
if test $MARCDIR1
then
DIR=$MARCDIR1
fi
if test -z "$DIR"; then
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
DIRSCRIPT=`dirname $REALCOM`
case $DIRSCRIPT in
\/*)
;;
*)
DIRSCRIPT=`pwd`/$DIRSCRIPT
;;
esac
. $DIRSCRIPT/getarch
DIR="$MENTAT_MARCDIR"
fi
SRCEXT=.f
SRCEXTC=.F
RSTEXT=.t08
PSTEXT=.t19
PSTEXTB=.t16
VWFCEXT=.vfs
slv=$1
version=$2
ndom_fea_solver=$3
ndom_preprocessor=$4
hostfile=$5
compat=$6
job=$7
srcfile=$8
srcmeth=$9
shift 9 # cannot use $10, $11, ...
restart=$1
postfile=$2
viewfactorsfile=$3
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
nprocds="-nprocds $ndom_fea_solver"
else
nprocd=""
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
nprocd="-nprocd $ndom_preprocessor"
else
nprocd=""
fi
fi
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
case "$srcmeth" in
-)
srcfile="-u $srcfile"
;;
compsave)
srcfile="-u $srcfile -save y"
;;
runsaved)
srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
else
srcfile=""
fi
if [ "$restart" != "" -a "$restart" != "-" ]; then
restart=`echo $restart | sed "s/$RSTEXT$//"`
restart="-r $restart"
else
restart=""
fi
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
postfile="-pid $postfile"
else
postfile=""
fi
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
viewfactorsfile="-vf $viewfactorsfile"
else
viewfactorsfile=""
fi
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
hostfile="-ho $hostfile"
else
hostfile=""
fi
if [ "$compat" != "" -a "$compat" != "-" ]; then
compat="-co $compat"
else
compat=""
fi
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
scr_dir="-sd $scr_dir"
else
scr_dir=""
fi
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
dcoup="-dcoup $dcoup"
else
dcoup=""
fi
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
else
assem_recov_nthread=""
fi
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
nthread="-nthread $nthread"
else
nthread=""
fi
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
nsolver="-nsolver $nsolver"
else
nsolver=""
fi
case "$mode" in
4) mode="-mo i4" ;;
8) mode="-mo i8" ;;
*) mode= ;;
esac
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
gpu="-gpu $gpu"
else
gpu=""
fi
rm -f $job.cnt
rm -f $job.sts
rm -f $job.out
rm -f $job.log
# To prevent a mismatch with the python version used by the solver
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
# unset environment variables PYTHONHOME and PYTHONPATH
unset PYTHONHOME
unset PYTHONPATH
"${DIR}/tools/run_damask_l" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
sleep 1
exit 0

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@ -1,52 +0,0 @@
#!/bin/ksh
# 1st arg: $DIR
# 2nd arg: $DIRJOB
# 3rd arg: $user
# 4th arg: $program
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 on host `hostname`"
echo "program: $program"
$DFORTRAN $user || \
{
echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
userobj=$usernoext.o
$LOAD ${program} $DIR/lib/main.o\
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
${userobj-} \
$DIR/lib/srclib.a \
$MNFLIBS \
$MDUSER \
../lib/mdsrc.a \
../lib/mcvfit.a \
$STUBS \
${SOLVERLIBS} \
$TKLIBS \
$MRCLIBS \
$METISLIBS \
$BLAS \
$SYSLIBS || \
{
echo "$0: link failed for $usernoext.o on host `hostname`"
exit 1
}
/bin/rm $userobj
/bin/rm $DIRJOB/*.mod

View File

@ -1,52 +0,0 @@
#!/bin/ksh
# 1st arg: $DIR
# 2nd arg: $DIRJOB
# 3rd arg: $user
# 4th arg: $program
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 on host `hostname`"
echo "program: $program"
$DFORTHIGH $user || \
{
echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
userobj=$usernoext.o
$LOAD ${program} $DIR/lib/main.o\
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
${userobj-} \
$DIR/lib/srclib.a \
$MNFLIBS \
$MDUSER \
../lib/mdsrc.a \
../lib/mcvfit.a \
$STUBS \
${SOLVERLIBS} \
$TKLIBS \
$MRCLIBS \
$METISLIBS \
$BLAS \
$SYSLIBS || \
{
echo "$0: link failed for $usernoext.o on host `hostname`"
exit 1
}
/bin/rm $userobj
/bin/rm $DIRJOB/*.mod

View File

@ -1,52 +0,0 @@
#!/bin/ksh
# 1st arg: $DIR
# 2nd arg: $DIRJOB
# 3rd arg: $user
# 4th arg: $program
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 on host `hostname`"
echo "program: $program"
$DFORTLOW $user || \
{
echo "$0: compile failed for $user"
exit 1
}
/bin/rm $program 2>/dev/null
userobj=$usernoext.o
$LOAD ${program} $DIR/lib/main.o\
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
${userobj-} \
$DIR/lib/srclib.a \
$MNFLIBS \
$MDUSER \
../lib/mdsrc.a \
../lib/mcvfit.a \
$STUBS \
${SOLVERLIBS} \
$TKLIBS \
$MRCLIBS \
$METISLIBS \
$BLAS \
$SYSLIBS || \
{
echo "$0: link failed for $usernoext.o on host `hostname`"
exit 1
}
/bin/rm $userobj
/bin/rm $DIRJOB/*.mod

File diff suppressed because it is too large Load Diff

File diff suppressed because it is too large Load Diff

File diff suppressed because it is too large Load Diff

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@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

View File

@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

View File

@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

View File

@ -1,187 +0,0 @@
#!/bin/sh
#
# The exit status of this script is read by Mentat.
# Normal exit status is 0.
#
DIR=%INSTALLDIR%/marc%VERSION%
if test $MARCDIR1
then
DIR=$MARCDIR1
fi
if test -z "$DIR"; then
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
DIRSCRIPT=`dirname $REALCOM`
case $DIRSCRIPT in
\/*)
;;
*)
DIRSCRIPT=`pwd`/$DIRSCRIPT
;;
esac
. $DIRSCRIPT/getarch
DIR="$MENTAT_MARCDIR"
fi
SRCEXT=.f
SRCEXTC=.F
RSTEXT=.t08
PSTEXT=.t19
PSTEXTB=.t16
VWFCEXT=.vfs
slv=$1
version=$2
ndom_fea_solver=$3
ndom_preprocessor=$4
hostfile=$5
compat=$6
job=$7
srcfile=$8
srcmeth=$9
shift 9 # cannot use $10, $11, ...
restart=$1
postfile=$2
viewfactorsfile=$3
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
nprocds="-nprocds $ndom_fea_solver"
else
nprocd=""
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
nprocd="-nprocd $ndom_preprocessor"
else
nprocd=""
fi
fi
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
case "$srcmeth" in
-)
srcfile="-u $srcfile"
;;
compsave)
srcfile="-u $srcfile -save y"
;;
runsaved)
srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
else
srcfile=""
fi
if [ "$restart" != "" -a "$restart" != "-" ]; then
restart=`echo $restart | sed "s/$RSTEXT$//"`
restart="-r $restart"
else
restart=""
fi
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
postfile="-pid $postfile"
else
postfile=""
fi
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
viewfactorsfile="-vf $viewfactorsfile"
else
viewfactorsfile=""
fi
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
hostfile="-ho $hostfile"
else
hostfile=""
fi
if [ "$compat" != "" -a "$compat" != "-" ]; then
compat="-co $compat"
else
compat=""
fi
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
scr_dir="-sd $scr_dir"
else
scr_dir=""
fi
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
dcoup="-dcoup $dcoup"
else
dcoup=""
fi
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
else
assem_recov_nthread=""
fi
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
nthread="-nthread $nthread"
else
nthread=""
fi
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
nsolver="-nsolver $nsolver"
else
nsolver=""
fi
case "$mode" in
4) mode="-mo i4" ;;
8) mode="-mo i8" ;;
*) mode= ;;
esac
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
gpu="-gpu $gpu"
else
gpu=""
fi
rm -f $job.cnt
rm -f $job.sts
rm -f $job.out
rm -f $job.log
# To prevent a mismatch with the python version used by the solver
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
# unset environment variables PYTHONHOME and PYTHONPATH
unset PYTHONHOME
unset PYTHONPATH
"${DIR}/tools/run_damask_h" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
sleep 1
exit 0

View File

@ -1,187 +0,0 @@
#!/bin/sh
#
# The exit status of this script is read by Mentat.
# Normal exit status is 0.
#
DIR=%INSTALLDIR%/marc%VERSION%
if test $MARCDIR1
then
DIR=$MARCDIR1
fi
if test -z "$DIR"; then
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
DIRSCRIPT=`dirname $REALCOM`
case $DIRSCRIPT in
\/*)
;;
*)
DIRSCRIPT=`pwd`/$DIRSCRIPT
;;
esac
. $DIRSCRIPT/getarch
DIR="$MENTAT_MARCDIR"
fi
SRCEXT=.f
SRCEXTC=.F
RSTEXT=.t08
PSTEXT=.t19
PSTEXTB=.t16
VWFCEXT=.vfs
slv=$1
version=$2
ndom_fea_solver=$3
ndom_preprocessor=$4
hostfile=$5
compat=$6
job=$7
srcfile=$8
srcmeth=$9
shift 9 # cannot use $10, $11, ...
restart=$1
postfile=$2
viewfactorsfile=$3
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
nprocds="-nprocds $ndom_fea_solver"
else
nprocd=""
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
nprocd="-nprocd $ndom_preprocessor"
else
nprocd=""
fi
fi
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
case "$srcmeth" in
-)
srcfile="-u $srcfile"
;;
compsave)
srcfile="-u $srcfile -save y"
;;
runsaved)
srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
else
srcfile=""
fi
if [ "$restart" != "" -a "$restart" != "-" ]; then
restart=`echo $restart | sed "s/$RSTEXT$//"`
restart="-r $restart"
else
restart=""
fi
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
postfile="-pid $postfile"
else
postfile=""
fi
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
viewfactorsfile="-vf $viewfactorsfile"
else
viewfactorsfile=""
fi
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
hostfile="-ho $hostfile"
else
hostfile=""
fi
if [ "$compat" != "" -a "$compat" != "-" ]; then
compat="-co $compat"
else
compat=""
fi
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
scr_dir="-sd $scr_dir"
else
scr_dir=""
fi
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
dcoup="-dcoup $dcoup"
else
dcoup=""
fi
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
else
assem_recov_nthread=""
fi
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
nthread="-nthread $nthread"
else
nthread=""
fi
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
nsolver="-nsolver $nsolver"
else
nsolver=""
fi
case "$mode" in
4) mode="-mo i4" ;;
8) mode="-mo i8" ;;
*) mode= ;;
esac
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
gpu="-gpu $gpu"
else
gpu=""
fi
rm -f $job.cnt
rm -f $job.sts
rm -f $job.out
rm -f $job.log
# To prevent a mismatch with the python version used by the solver
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
# unset environment variables PYTHONHOME and PYTHONPATH
unset PYTHONHOME
unset PYTHONPATH
"${DIR}/tools/run_damask" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
sleep 1
exit 0

View File

@ -1,187 +0,0 @@
#!/bin/sh
#
# The exit status of this script is read by Mentat.
# Normal exit status is 0.
#
DIR=%INSTALLDIR%/marc%VERSION%
if test $MARCDIR1
then
DIR=$MARCDIR1
fi
if test -z "$DIR"; then
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
DIRSCRIPT=`dirname $REALCOM`
case $DIRSCRIPT in
\/*)
;;
*)
DIRSCRIPT=`pwd`/$DIRSCRIPT
;;
esac
. $DIRSCRIPT/getarch
DIR="$MENTAT_MARCDIR"
fi
SRCEXT=.f
SRCEXTC=.F
RSTEXT=.t08
PSTEXT=.t19
PSTEXTB=.t16
VWFCEXT=.vfs
slv=$1
version=$2
ndom_fea_solver=$3
ndom_preprocessor=$4
hostfile=$5
compat=$6
job=$7
srcfile=$8
srcmeth=$9
shift 9 # cannot use $10, $11, ...
restart=$1
postfile=$2
viewfactorsfile=$3
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
nprocds="-nprocds $ndom_fea_solver"
else
nprocd=""
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
nprocd="-nprocd $ndom_preprocessor"
else
nprocd=""
fi
fi
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
case "$srcmeth" in
-)
srcfile="-u $srcfile"
;;
compsave)
srcfile="-u $srcfile -save y"
;;
runsaved)
srcfile=${srcfile%.*}".marc"
srcfile="-prog $srcfile"
;;
esac
else
srcfile=""
fi
if [ "$restart" != "" -a "$restart" != "-" ]; then
restart=`echo $restart | sed "s/$RSTEXT$//"`
restart="-r $restart"
else
restart=""
fi
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
postfile="-pid $postfile"
else
postfile=""
fi
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
viewfactorsfile="-vf $viewfactorsfile"
else
viewfactorsfile=""
fi
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
hostfile="-ho $hostfile"
else
hostfile=""
fi
if [ "$compat" != "" -a "$compat" != "-" ]; then
compat="-co $compat"
else
compat=""
fi
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
scr_dir="-sd $scr_dir"
else
scr_dir=""
fi
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
dcoup="-dcoup $dcoup"
else
dcoup=""
fi
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
else
assem_recov_nthread=""
fi
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
nthread="-nthread $nthread"
else
nthread=""
fi
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
nsolver="-nsolver $nsolver"
else
nsolver=""
fi
case "$mode" in
4) mode="-mo i4" ;;
8) mode="-mo i8" ;;
*) mode= ;;
esac
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
gpu="-gpu $gpu"
else
gpu=""
fi
rm -f $job.cnt
rm -f $job.sts
rm -f $job.out
rm -f $job.log
# To prevent a mismatch with the python version used by the solver
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
# unset environment variables PYTHONHOME and PYTHONPATH
unset PYTHONHOME
unset PYTHONPATH
"${DIR}/tools/run_damask_l" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
$srcfile $restart $postfile $viewfactorsfile $hostfile \
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
sleep 1
exit 0

View File

@ -58,15 +58,9 @@ echo "Editor: $EDITOR"
echo '' echo ''
echo 'adapting Marc tools...' echo 'adapting Marc tools...'
theDIR=$INSTALLDIR/marc$VERSION/tools theDIR=$INSTALLDIR/marc$VERSION/tools
for filename in 'comp_damask' \ for filename in 'comp_damask_mp' \
'comp_damask_l' \
'comp_damask_h' \
'comp_damask_mp' \
'comp_damask_lmp' \ 'comp_damask_lmp' \
'comp_damask_hmp' \ 'comp_damask_hmp' \
'run_damask' \
'run_damask_l' \
'run_damask_h' \
'run_damask_mp' \ 'run_damask_mp' \
'run_damask_lmp' \ 'run_damask_lmp' \
'run_damask_hmp' \ 'run_damask_hmp' \
@ -85,15 +79,9 @@ for filename in 'edit_window' \
'submit4' \ 'submit4' \
'submit5' \ 'submit5' \
'submit6' \ 'submit6' \
'submit7' \
'submit8' \
'submit9' \
'kill4' \ 'kill4' \
'kill5' \ 'kill5' \
'kill6' \ 'kill6'; do
'kill7' \
'kill8' \
'kill9'; do
cp $SCRIPTLOCATION/$VERSION/Mentat_bin/$filename $theDIR cp $SCRIPTLOCATION/$VERSION/Mentat_bin/$filename $theDIR
echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g" echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g"
echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g" echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g"
@ -122,8 +110,8 @@ echo ''
echo 'setting file access rights...' echo 'setting file access rights...'
for filename in marc$VERSION/tools/run_damask* \ for filename in marc$VERSION/tools/run_damask* \
marc$VERSION/tools/comp_damask* \ marc$VERSION/tools/comp_damask* \
mentat$VERSION/bin/submit{4..9} \ mentat$VERSION/bin/submit{4..6} \
mentat$VERSION/bin/kill{4..9} ; do mentat$VERSION/bin/kill{4..6} ; do
chmod 755 $INSTALLDIR/${filename} chmod 755 $INSTALLDIR/${filename}
done done
@ -142,10 +130,7 @@ if [ -d "$BIN_DIR" ]; then
echo 'creating symlinks ...' echo 'creating symlinks ...'
echo'' echo''
theDIR=$INSTALLDIR/marc$VERSION/tools theDIR=$INSTALLDIR/marc$VERSION/tools
for filename in 'run_damask' \ for filename in 'run_damask_mp' \
'run_damask_l' \
'run_damask_h' \
'run_damask_mp' \
'run_damask_lmp' \ 'run_damask_lmp' \
'run_damask_hmp'; do 'run_damask_hmp'; do
echo ${filename:4}$VERSION echo ${filename:4}$VERSION

View File

@ -21,16 +21,10 @@ The structure of this directory should be (VERSION = 20XX or 20XX.Y)
./installation.txt this text ./installation.txt this text
./apply_MPIE_modifications script file to apply modifications to the installation ./apply_MPIE_modifications script file to apply modifications to the installation
./VERSION/Marc_tools/comp_user.original original file from installation ./VERSION/Marc_tools/comp_user.original original file from installation
./VERSION/Marc_tools/comp_damask modified version using -O1 optimization
./VERSION/Marc_tools/comp_damask_l modified version using -O0 optimization
./VERSION/Marc_tools/comp_damask_h modified version using -O2 optimization
./VERSION/Marc_tools/comp_damask_mp modified version using -O1 optimization and OpenMP ./VERSION/Marc_tools/comp_damask_mp modified version using -O1 optimization and OpenMP
./VERSION/Marc_tools/comp_damask_lmp modified version using -O0 optimization and OpenMP ./VERSION/Marc_tools/comp_damask_lmp modified version using -O0 optimization and OpenMP
./VERSION/Marc_tools/comp_damask_hmp modified version using -O2 optimization and OpenMP ./VERSION/Marc_tools/comp_damask_hmp modified version using -O2 optimization and OpenMP
./VERSION/Marc_tools/run_marc.original original file from installation ./VERSION/Marc_tools/run_marc.original original file from installation
./VERSION/Marc_tools/run_damask modified version using -O1 optimization
./VERSION/Marc_tools/run_damask_l modified version using -O0 optimization
./VERSION/Marc_tools/run_damask_h modified version using -O2 optimization
./VERSION/Marc_tools/run_damask_mp modified version using -O1 optimization and OpenMP ./VERSION/Marc_tools/run_damask_mp modified version using -O1 optimization and OpenMP
./VERSION/Marc_tools/run_damask_lmp modified version using -O0 optimization and OpenMP ./VERSION/Marc_tools/run_damask_lmp modified version using -O0 optimization and OpenMP
./VERSION/Marc_tools/run_damask_hmp modified version using -O2 optimization and OpenMP ./VERSION/Marc_tools/run_damask_hmp modified version using -O2 optimization and OpenMP
@ -42,14 +36,8 @@ The structure of this directory should be (VERSION = 20XX or 20XX.Y)
./VERSION/Mentat_bin/submit4 modified version of original calling run_h_marc ./VERSION/Mentat_bin/submit4 modified version of original calling run_h_marc
./VERSION/Mentat_bin/submit5 modified version of original calling run_marc ./VERSION/Mentat_bin/submit5 modified version of original calling run_marc
./VERSION/Mentat_bin/submit6 modified version of original calling run_l_marc ./VERSION/Mentat_bin/submit6 modified version of original calling run_l_marc
./VERSION/Mentat_bin/submit7 modified version of original calling run_hmp_marc
./VERSION/Mentat_bin/submit8 modified version of original calling run_mp_marc
./VERSION/Mentat_bin/submit9 modified version of original calling run_lmp_marc
./VERSION/Mentat_bin/kill4 kill file for submit4, identical to original kill1 ./VERSION/Mentat_bin/kill4 kill file for submit4, identical to original kill1
./VERSION/Mentat_bin/kill5 kill file for submit5, identical to original kill1 ./VERSION/Mentat_bin/kill5 kill file for submit5, identical to original kill1
./VERSION/Mentat_bin/kill6 kill file for submit6, identical to original kill1 ./VERSION/Mentat_bin/kill6 kill file for submit6, identical to original kill1
./VERSION/Mentat_bin/kill7 kill file for submit7, identical to original kill1
./VERSION/Mentat_bin/kill8 kill file for submit8, identical to original kill1
./VERSION/Mentat_bin/kill9 kill file for submit9, identical to original kill1
./VERSION/Mentat_menus/job_run.ms.original original file from installation ./VERSION/Mentat_menus/job_run.ms.original original file from installation
./VERSION/Mentat_menus/job_run.ms modified version adding DAMASK menu to run menu ./VERSION/Mentat_menus/job_run.ms modified version adding DAMASK menu to run menu

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@ -25,8 +25,12 @@ add_library(IO OBJECT "IO.f90")
add_dependencies(IO DAMASK_INTERFACE) add_dependencies(IO DAMASK_INTERFACE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:IO>) list(APPEND OBJECTFILES $<TARGET_OBJECTS:IO>)
add_library(HDF5_UTILITIES OBJECT "HDF5_utilities.f90")
add_dependencies(HDF5_UTILITIES IO)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:HDF5_UTILITIES>)
add_library(NUMERICS OBJECT "numerics.f90") add_library(NUMERICS OBJECT "numerics.f90")
add_dependencies(NUMERICS IO) add_dependencies(NUMERICS HDF5_UTILITIES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:NUMERICS>) list(APPEND OBJECTFILES $<TARGET_OBJECTS:NUMERICS>)
add_library(DEBUG OBJECT "debug.f90") add_library(DEBUG OBJECT "debug.f90")

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@ -27,9 +27,7 @@ program DAMASK_spectral
getSolverJobName, & getSolverJobName, &
interface_restartInc interface_restartInc
use IO, only: & use IO, only: &
IO_read, &
IO_isBlank, & IO_isBlank, &
IO_open_file, &
IO_stringPos, & IO_stringPos, &
IO_stringValue, & IO_stringValue, &
IO_floatValue, & IO_floatValue, &
@ -38,8 +36,7 @@ program DAMASK_spectral
IO_lc, & IO_lc, &
IO_intOut, & IO_intOut, &
IO_warning, & IO_warning, &
IO_timeStamp, & IO_timeStamp
IO_EOF
use debug, only: & use debug, only: &
debug_level, & debug_level, &
debug_spectral, & debug_spectral, &
@ -90,7 +87,6 @@ program DAMASK_spectral
! variables related to information from load case and geom file ! variables related to information from load case and geom file
real(pReal), dimension(9) :: temp_valueVector = 0.0_pReal !< temporarily from loadcase file when reading in tensors (initialize to 0.0) real(pReal), dimension(9) :: temp_valueVector = 0.0_pReal !< temporarily from loadcase file when reading in tensors (initialize to 0.0)
logical, dimension(9) :: temp_maskVector = .false. !< temporarily from loadcase file when reading in tensors logical, dimension(9) :: temp_maskVector = .false. !< temporarily from loadcase file when reading in tensors
integer(pInt), parameter :: FILEUNIT = 234_pInt !< file unit, DAMASK IO does not support newunit feature
integer(pInt), allocatable, dimension(:) :: chunkPos integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: & integer(pInt) :: &
@ -118,7 +114,7 @@ program DAMASK_spectral
stagIterate stagIterate
integer(pInt) :: & integer(pInt) :: &
i, j, k, l, field, & i, j, k, l, field, &
errorID, & errorID = 0_pInt, &
cutBackLevel = 0_pInt, & !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$ cutBackLevel = 0_pInt, & !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$
stepFraction = 0_pInt !< fraction of current time interval stepFraction = 0_pInt !< fraction of current time interval
integer(pInt) :: & integer(pInt) :: &
@ -127,7 +123,8 @@ program DAMASK_spectral
totalIncsCounter = 0_pInt, & !< total # of increments totalIncsCounter = 0_pInt, & !< total # of increments
convergedCounter = 0_pInt, & !< # of converged increments convergedCounter = 0_pInt, & !< # of converged increments
notConvergedCounter = 0_pInt, & !< # of non-converged increments notConvergedCounter = 0_pInt, & !< # of non-converged increments
resUnit = 0_pInt, & !< file unit for results writing fileUnit = 0_pInt, & !< file unit for reading load case and writing results
myStat, &
statUnit = 0_pInt, & !< file unit for statistics output statUnit = 0_pInt, & !< file unit for statistics output
lastRestartWritten = 0_pInt, & !< total increment # at which last restart information was written lastRestartWritten = 0_pInt, & !< total increment # at which last restart information was written
stagIter stagIter
@ -136,6 +133,7 @@ program DAMASK_spectral
incInfo, & !< string parsed to solution with information about current load case incInfo, & !< string parsed to solution with information about current load case
workingDir workingDir
type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases
type(tLoadCase) :: newLoadCase
type(tSolutionState), allocatable, dimension(:) :: solres type(tSolutionState), allocatable, dimension(:) :: solres
integer(MPI_OFFSET_KIND) :: fileOffset integer(MPI_OFFSET_KIND) :: fileOffset
integer(MPI_OFFSET_KIND), dimension(:), allocatable :: outputSize integer(MPI_OFFSET_KIND), dimension(:), allocatable :: outputSize
@ -143,6 +141,12 @@ program DAMASK_spectral
integer(pInt), parameter :: maxRealOut = maxByteOut/pReal integer(pInt), parameter :: maxRealOut = maxByteOut/pReal
integer(pLongInt), dimension(2) :: outputIndex integer(pLongInt), dimension(2) :: outputIndex
integer :: ierr integer :: ierr
procedure(basic_init), pointer :: &
mech_init
procedure(basic_forward), pointer :: &
mech_forward
procedure(basic_solution), pointer :: &
mech_solution
external :: & external :: &
quit quit
@ -162,15 +166,40 @@ program DAMASK_spectral
if (any(thermal_type == THERMAL_conduction_ID )) nActiveFields = nActiveFields + 1 if (any(thermal_type == THERMAL_conduction_ID )) nActiveFields = nActiveFields + 1
if (any(damage_type == DAMAGE_nonlocal_ID )) nActiveFields = nActiveFields + 1 if (any(damage_type == DAMAGE_nonlocal_ID )) nActiveFields = nActiveFields + 1
allocate(solres(nActiveFields)) allocate(solres(nActiveFields))
allocate(newLoadCase%ID(nActiveFields))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! reading basic information from load case file and allocate data structure containing load cases ! assign mechanics solver depending on selected type
call IO_open_file(FILEUNIT,trim(loadCaseFile)) select case (spectral_solver)
rewind(FILEUNIT) case (DAMASK_spectral_SolverBasic_label)
mech_init => basic_init
mech_forward => basic_forward
mech_solution => basic_solution
case (DAMASK_spectral_SolverPolarisation_label)
if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
call IO_warning(42_pInt, ext_msg='debug Divergence')
mech_init => polarisation_init
mech_forward => polarisation_forward
mech_solution => polarisation_solution
case default
call IO_error(error_ID = 891_pInt, ext_msg = trim(spectral_solver))
end select
!--------------------------------------------------------------------------------------------------
! reading information from load case file and to sanity checks
allocate (loadCases(0)) ! array of load cases
open(newunit=fileunit,iostat=myStat,file=trim(loadCaseFile),action='read')
if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=trim(loadCaseFile))
do do
line = IO_read(FILEUNIT) read(fileUnit, '(A)', iostat=myStat) line
if (trim(line) == IO_EOF) exit if ( myStat /= 0_pInt) exit
if (IO_isBlank(line)) cycle ! skip empty lines if (IO_isBlank(line)) cycle ! skip empty lines
currentLoadCase = currentLoadCase + 1_pInt
chunkPos = IO_stringPos(line) chunkPos = IO_stringPos(line)
do i = 1_pInt, chunkPos(1) ! reading compulsory parameters for loadcase do i = 1_pInt, chunkPos(1) ! reading compulsory parameters for loadcase
select case (IO_lc(IO_stringValue(line,chunkPos,i))) select case (IO_lc(IO_stringValue(line,chunkPos,i)))
@ -181,83 +210,65 @@ program DAMASK_spectral
case('n','incs','increments','steps','logincs','logincrements','logsteps') case('n','incs','increments','steps','logincs','logincrements','logsteps')
N_n = N_n + 1_pInt N_n = N_n + 1_pInt
end select end select
enddo ! count all identifiers to allocate memory and do sanity check
enddo enddo
if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1_pInt) & ! sanity check if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1_pInt) & ! sanity check
call IO_error(error_ID=837_pInt,ext_msg = trim(loadCaseFile)) ! error message for incomplete loadcase call IO_error(error_ID=837_pInt,el=currentLoadCase,ext_msg = trim(loadCaseFile)) ! error message for incomplete loadcase
allocate (loadCases(N_n)) ! array of load cases
loadCases%stress%myType='stress'
do i = 1, size(loadCases) newLoadCase%stress%myType='stress'
allocate(loadCases(i)%ID(nActiveFields))
field = 1 field = 1
loadCases(i)%ID(field) = FIELD_MECH_ID ! mechanical active by default newLoadCase%ID(field) = FIELD_MECH_ID ! mechanical active by default
thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then
field = field + 1 field = field + 1
loadCases(i)%ID(field) = FIELD_THERMAL_ID newLoadCase%ID(field) = FIELD_THERMAL_ID
endif thermalActive endif thermalActive
damageActive: if (any(damage_type == DAMAGE_nonlocal_ID)) then damageActive: if (any(damage_type == DAMAGE_nonlocal_ID)) then
field = field + 1 field = field + 1
loadCases(i)%ID(field) = FIELD_DAMAGE_ID newLoadCase%ID(field) = FIELD_DAMAGE_ID
endif damageActive endif damageActive
enddo
!-------------------------------------------------------------------------------------------------- readIn: do i = 1_pInt, chunkPos(1)
! reading the load case and assign values to the allocated data structure
rewind(FILEUNIT)
do
line = IO_read(FILEUNIT)
if (trim(line) == IO_EOF) exit
if (IO_isBlank(line)) cycle ! skip empty lines
currentLoadCase = currentLoadCase + 1_pInt
chunkPos = IO_stringPos(line)
do i = 1_pInt, chunkPos(1)
select case (IO_lc(IO_stringValue(line,chunkPos,i))) select case (IO_lc(IO_stringValue(line,chunkPos,i)))
case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient','f') ! assign values for the deformation BC matrix case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient','f') ! assign values for the deformation BC matrix
temp_valueVector = 0.0_pReal temp_valueVector = 0.0_pReal
if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'fdot'.or. & ! in case of Fdot, set type to fdot if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'fdot'.or. & ! in case of Fdot, set type to fdot
IO_lc(IO_stringValue(line,chunkPos,i)) == 'dotf') then IO_lc(IO_stringValue(line,chunkPos,i)) == 'dotf') then
loadCases(currentLoadCase)%deformation%myType = 'fdot' newLoadCase%deformation%myType = 'fdot'
else if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'f') then else if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'f') then
loadCases(currentLoadCase)%deformation%myType = 'f' newLoadCase%deformation%myType = 'f'
else else
loadCases(currentLoadCase)%deformation%myType = 'l' newLoadCase%deformation%myType = 'l'
endif endif
do j = 1_pInt, 9_pInt do j = 1_pInt, 9_pInt
temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not a * temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not a *
if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable
enddo enddo
loadCases(currentLoadCase)%deformation%maskLogical = & ! logical mask in 3x3 notation newLoadCase%deformation%maskLogical = transpose(reshape(temp_maskVector,[ 3,3])) ! logical mask in 3x3 notation
transpose(reshape(temp_maskVector,[ 3,3])) newLoadCase%deformation%maskFloat = merge(ones,zeros,newLoadCase%deformation%maskLogical)! float (1.0/0.0) mask in 3x3 notation
loadCases(currentLoadCase)%deformation%maskFloat = & ! float (1.0/0.0) mask in 3x3 notation newLoadCase%deformation%values = math_plain9to33(temp_valueVector) ! values in 3x3 notation
merge(ones,zeros,loadCases(currentLoadCase)%deformation%maskLogical)
loadCases(currentLoadCase)%deformation%values = math_plain9to33(temp_valueVector) ! values in 3x3 notation
case('p','pk1','piolakirchhoff','stress', 's') case('p','pk1','piolakirchhoff','stress', 's')
temp_valueVector = 0.0_pReal temp_valueVector = 0.0_pReal
do j = 1_pInt, 9_pInt do j = 1_pInt, 9_pInt
temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not an asterisk temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not an asterisk
if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable
enddo enddo
loadCases(currentLoadCase)%stress%maskLogical = transpose(reshape(temp_maskVector,[ 3,3])) newLoadCase%stress%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
loadCases(currentLoadCase)%stress%maskFloat = merge(ones,zeros,& newLoadCase%stress%maskFloat = merge(ones,zeros,newLoadCase%stress%maskLogical)
loadCases(currentLoadCase)%stress%maskLogical) newLoadCase%stress%values = math_plain9to33(temp_valueVector)
loadCases(currentLoadCase)%stress%values = math_plain9to33(temp_valueVector)
case('t','time','delta') ! increment time case('t','time','delta') ! increment time
loadCases(currentLoadCase)%time = IO_floatValue(line,chunkPos,i+1_pInt) newLoadCase%time = IO_floatValue(line,chunkPos,i+1_pInt)
case('n','incs','increments','steps') ! number of increments case('n','incs','increments','steps') ! number of increments
loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1_pInt) newLoadCase%incs = IO_intValue(line,chunkPos,i+1_pInt)
case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling) case('logincs','logincrements','logsteps') ! number of increments (switch to log time scaling)
loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1_pInt) newLoadCase%incs = IO_intValue(line,chunkPos,i+1_pInt)
loadCases(currentLoadCase)%logscale = 1_pInt newLoadCase%logscale = 1_pInt
case('freq','frequency','outputfreq') ! frequency of result writings case('freq','frequency','outputfreq') ! frequency of result writings
loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,chunkPos,i+1_pInt) newLoadCase%outputfrequency = IO_intValue(line,chunkPos,i+1_pInt)
case('r','restart','restartwrite') ! frequency of writing restart information case('r','restart','restartwrite') ! frequency of writing restart information
loadCases(currentLoadCase)%restartfrequency = & newLoadCase%restartfrequency = &
max(0_pInt,IO_intValue(line,chunkPos,i+1_pInt)) max(0_pInt,IO_intValue(line,chunkPos,i+1_pInt))
case('guessreset','dropguessing') case('guessreset','dropguessing')
loadCases(currentLoadCase)%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory newLoadCase%followFormerTrajectory = .false. ! do not continue to predict deformation along former trajectory
case('euler') ! rotation of currentLoadCase given in euler angles case('euler') ! rotation of load case given in euler angles
temp_valueVector = 0.0_pReal temp_valueVector = 0.0_pReal
l = 1_pInt ! assuming values given in degrees l = 1_pInt ! assuming values given in degrees
k = 1_pInt ! assuming keyword indicating degree/radians present k = 1_pInt ! assuming keyword indicating degree/radians present
@ -272,108 +283,90 @@ program DAMASK_spectral
temp_valueVector(j) = IO_floatValue(line,chunkPos,i+k+j) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+k+j)
enddo enddo
if (l == 1_pInt) temp_valueVector(1:3) = temp_valueVector(1:3) * inRad ! convert to rad if (l == 1_pInt) temp_valueVector(1:3) = temp_valueVector(1:3) * inRad ! convert to rad
loadCases(currentLoadCase)%rotation = math_EulerToR(temp_valueVector(1:3)) ! convert rad Eulers to rotation matrix newLoadCase%rotation = math_EulerToR(temp_valueVector(1:3)) ! convert rad Eulers to rotation matrix
case('rotation','rot') ! assign values for the rotation of currentLoadCase matrix case('rotation','rot') ! assign values for the rotation matrix
temp_valueVector = 0.0_pReal temp_valueVector = 0.0_pReal
do j = 1_pInt, 9_pInt do j = 1_pInt, 9_pInt
temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)
enddo enddo
loadCases(currentLoadCase)%rotation = math_plain9to33(temp_valueVector) newLoadCase%rotation = math_plain9to33(temp_valueVector)
end select end select
enddo; enddo enddo readIn
close(FILEUNIT)
!-------------------------------------------------------------------------------------------------- newLoadCase%followFormerTrajectory = merge(.true.,.false.,currentLoadCase > 1_pInt) ! by default, guess from previous load case
! consistency checks and output of load case
loadCases(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadCase reportAndCheck: if (worldrank == 0) then
errorID = 0_pInt
if (worldrank == 0) then
checkLoadcases: do currentLoadCase = 1_pInt, size(loadCases)
write (loadcase_string, '(i6)' ) currentLoadCase write (loadcase_string, '(i6)' ) currentLoadCase
write(6,'(1x,a,i6)') 'load case: ', currentLoadCase write(6,'(1x,a,i6)') 'load case: ', currentLoadCase
if (.not. loadCases(currentLoadCase)%followFormerTrajectory) & if (.not. newLoadCase%followFormerTrajectory) write(6,'(2x,a)') 'drop guessing along trajectory'
write(6,'(2x,a)') 'drop guessing along trajectory' if (newLoadCase%deformation%myType == 'l') then
if (loadCases(currentLoadCase)%deformation%myType == 'l') then
do j = 1_pInt, 3_pInt do j = 1_pInt, 3_pInt
if (any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .true.) .and. & if (any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .true.) .and. &
any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .false.)) & any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .false.)) errorID = 832_pInt ! each row should be either fully or not at all defined
errorID = 832_pInt ! each row should be either fully or not at all defined
enddo enddo
write(6,'(2x,a)') 'velocity gradient:' write(6,'(2x,a)') 'velocity gradient:'
else if (loadCases(currentLoadCase)%deformation%myType == 'f') then else if (newLoadCase%deformation%myType == 'f') then
write(6,'(2x,a)') 'deformation gradient at end of load case:' write(6,'(2x,a)') 'deformation gradient at end of load case:'
else else
write(6,'(2x,a)') 'deformation gradient rate:' write(6,'(2x,a)') 'deformation gradient rate:'
endif endif
do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt
if(loadCases(currentLoadCase)%deformation%maskLogical(i,j)) then if(newLoadCase%deformation%maskLogical(i,j)) then
write(6,'(2x,f12.7)',advance='no') loadCases(currentLoadCase)%deformation%values(i,j) write(6,'(2x,f12.7)',advance='no') newLoadCase%deformation%values(i,j)
else else
write(6,'(2x,12a)',advance='no') ' * ' write(6,'(2x,12a)',advance='no') ' * '
endif endif
enddo; write(6,'(/)',advance='no') enddo; write(6,'(/)',advance='no')
enddo enddo
if (any(loadCases(currentLoadCase)%stress%maskLogical .eqv. & if (any(newLoadCase%stress%maskLogical .eqv. &
loadCases(currentLoadCase)%deformation%maskLogical)) errorID = 831_pInt ! exclusive or masking only newLoadCase%deformation%maskLogical)) errorID = 831_pInt ! exclusive or masking only
if (any(loadCases(currentLoadCase)%stress%maskLogical .and. & if (any(newLoadCase%stress%maskLogical .and. &
transpose(loadCases(currentLoadCase)%stress%maskLogical) .and. & transpose(newLoadCase%stress%maskLogical) .and. &
reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) & reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) &
errorID = 838_pInt ! no rotation is allowed by stress BC errorID = 838_pInt ! no rotation is allowed by stress BC
write(6,'(2x,a)') 'stress / GPa:' write(6,'(2x,a)') 'stress / GPa:'
do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt
if(loadCases(currentLoadCase)%stress%maskLogical(i,j)) then if(newLoadCase%stress%maskLogical(i,j)) then
write(6,'(2x,f12.7)',advance='no') loadCases(currentLoadCase)%stress%values(i,j)*1e-9_pReal write(6,'(2x,f12.7)',advance='no') newLoadCase%stress%values(i,j)*1e-9_pReal
else else
write(6,'(2x,12a)',advance='no') ' * ' write(6,'(2x,12a)',advance='no') ' * '
endif endif
enddo; write(6,'(/)',advance='no') enddo; write(6,'(/)',advance='no')
enddo enddo
if (any(abs(math_mul33x33(loadCases(currentLoadCase)%rotation, & if (any(abs(math_mul33x33(newLoadCase%rotation, &
math_transpose33(loadCases(currentLoadCase)%rotation))-math_I3) > & transpose(newLoadCase%rotation))-math_I3) > &
reshape(spread(tol_math_check,1,9),[ 3,3]))& reshape(spread(tol_math_check,1,9),[ 3,3]))&
.or. abs(math_det33(loadCases(currentLoadCase)%rotation)) > & .or. abs(math_det33(newLoadCase%rotation)) > &
1.0_pReal + tol_math_check) errorID = 846_pInt ! given rotation matrix contains strain 1.0_pReal + tol_math_check) errorID = 846_pInt ! given rotation matrix contains strain
if (any(dNeq(loadCases(currentLoadCase)%rotation, math_I3))) & if (any(dNeq(newLoadCase%rotation, math_I3))) &
write(6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',& write(6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
math_transpose33(loadCases(currentLoadCase)%rotation) transpose(newLoadCase%rotation)
if (loadCases(currentLoadCase)%time < 0.0_pReal) errorID = 834_pInt ! negative time increment if (newLoadCase%time < 0.0_pReal) errorID = 834_pInt ! negative time increment
write(6,'(2x,a,f12.6)') 'time: ', loadCases(currentLoadCase)%time write(6,'(2x,a,f12.6)') 'time: ', newLoadCase%time
if (loadCases(currentLoadCase)%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count if (newLoadCase%incs < 1_pInt) errorID = 835_pInt ! non-positive incs count
write(6,'(2x,a,i5)') 'increments: ', loadCases(currentLoadCase)%incs write(6,'(2x,a,i5)') 'increments: ', newLoadCase%incs
if (loadCases(currentLoadCase)%outputfrequency < 1_pInt) errorID = 836_pInt ! non-positive result frequency if (newLoadCase%outputfrequency < 1_pInt) errorID = 836_pInt ! non-positive result frequency
write(6,'(2x,a,i5)') 'output frequency: ', & write(6,'(2x,a,i5)') 'output frequency: ', newLoadCase%outputfrequency
loadCases(currentLoadCase)%outputfrequency write(6,'(2x,a,i5,/)') 'restart frequency: ', newLoadCase%restartfrequency
write(6,'(2x,a,i5,/)') 'restart frequency: ', &
loadCases(currentLoadCase)%restartfrequency
if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string) ! exit with error message if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string) ! exit with error message
enddo checkLoadcases endif reportAndCheck
endif loadCases = [loadCases,newLoadCase] ! load case is ok, append it
enddo
close(fileUnit)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! doing initialization depending on selected solver ! doing initialization depending on active solvers
call Utilities_init() call Utilities_init()
do field = 1, nActiveFields do field = 1, nActiveFields
select case (loadCases(1)%ID(field)) select case (loadCases(1)%ID(field))
case(FIELD_MECH_ID) case(FIELD_MECH_ID)
select case (spectral_solver) call mech_init
case (DAMASK_spectral_SolverBasic_label)
call basic_init
case (DAMASK_spectral_SolverPolarisation_label)
if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
call IO_warning(42_pInt, ext_msg='debug Divergence')
call Polarisation_init
case default
call IO_error(error_ID = 891_pInt, ext_msg = trim(spectral_solver))
end select
case(FIELD_THERMAL_ID) case(FIELD_THERMAL_ID)
call spectral_thermal_init call spectral_thermal_init
case(FIELD_DAMAGE_ID) case(FIELD_DAMAGE_ID)
call spectral_damage_init() call spectral_damage_init
end select end select
enddo enddo
@ -382,22 +375,22 @@ program DAMASK_spectral
! write header of output file ! write header of output file
if (worldrank == 0) then if (worldrank == 0) then
writeHeader: if (interface_restartInc < 1_pInt) then writeHeader: if (interface_restartInc < 1_pInt) then
open(newunit=resUnit,file=trim(getSolverJobName())//& open(newunit=fileUnit,file=trim(getSolverJobName())//&
'.spectralOut',form='UNFORMATTED',status='REPLACE') '.spectralOut',form='UNFORMATTED',status='REPLACE')
write(resUnit) 'load:', trim(loadCaseFile) ! ... and write header write(fileUnit) 'load:', trim(loadCaseFile) ! ... and write header
write(resUnit) 'workingdir:', trim(workingDir) write(fileUnit) 'workingdir:', trim(workingDir)
write(resUnit) 'geometry:', trim(geometryFile) write(fileUnit) 'geometry:', trim(geometryFile)
write(resUnit) 'grid:', grid write(fileUnit) 'grid:', grid
write(resUnit) 'size:', geomSize write(fileUnit) 'size:', geomSize
write(resUnit) 'materialpoint_sizeResults:', materialpoint_sizeResults write(fileUnit) 'materialpoint_sizeResults:', materialpoint_sizeResults
write(resUnit) 'loadcases:', size(loadCases) write(fileUnit) 'loadcases:', size(loadCases)
write(resUnit) 'frequencies:', loadCases%outputfrequency ! one entry per LoadCase write(fileUnit) 'frequencies:', loadCases%outputfrequency ! one entry per LoadCase
write(resUnit) 'times:', loadCases%time ! one entry per LoadCase write(fileUnit) 'times:', loadCases%time ! one entry per LoadCase
write(resUnit) 'logscales:', loadCases%logscale write(fileUnit) 'logscales:', loadCases%logscale
write(resUnit) 'increments:', loadCases%incs ! one entry per LoadCase write(fileUnit) 'increments:', loadCases%incs ! one entry per LoadCase
write(resUnit) 'startingIncrement:', restartInc ! start with writing out the previous inc write(fileUnit) 'startingIncrement:', restartInc ! start with writing out the previous inc
write(resUnit) 'eoh' write(fileUnit) 'eoh'
close(resUnit) ! end of header close(fileUnit) ! end of header
open(newunit=statUnit,file=trim(getSolverJobName())//& open(newunit=statUnit,file=trim(getSolverJobName())//&
'.sta',form='FORMATTED',status='REPLACE') '.sta',form='FORMATTED',status='REPLACE')
write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file
@ -419,13 +412,13 @@ program DAMASK_spectral
call MPI_file_open(PETSC_COMM_WORLD, trim(getSolverJobName())//'.spectralOut', & call MPI_file_open(PETSC_COMM_WORLD, trim(getSolverJobName())//'.spectralOut', &
MPI_MODE_WRONLY + MPI_MODE_APPEND, & MPI_MODE_WRONLY + MPI_MODE_APPEND, &
MPI_INFO_NULL, & MPI_INFO_NULL, &
resUnit, & fileUnit, &
ierr) ierr)
if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_open') if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_open')
call MPI_file_get_position(resUnit,fileOffset,ierr) ! get offset from header call MPI_file_get_position(fileUnit,fileOffset,ierr) ! get offset from header
if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_get_position') if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_get_position')
fileOffset = fileOffset + sum(outputSize(1:worldrank)) ! offset of my process in file (header + processes before me) fileOffset = fileOffset + sum(outputSize(1:worldrank)) ! offset of my process in file (header + processes before me)
call MPI_file_seek (resUnit,fileOffset,MPI_SEEK_SET,ierr) call MPI_file_seek (fileUnit,fileOffset,MPI_SEEK_SET,ierr)
if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_seek') if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_seek')
writeUndeformed: if (interface_restartInc < 1_pInt) then writeUndeformed: if (interface_restartInc < 1_pInt) then
@ -433,7 +426,7 @@ program DAMASK_spectral
do i = 1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output do i = 1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output
outputIndex = int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, & ! QUESTION: why not starting i at 0 instead of murky 1? outputIndex = int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, & ! QUESTION: why not starting i at 0 instead of murky 1?
min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt) min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)), & call MPI_file_write(fileUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)), &
[(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), & [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)), & int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)), &
MPI_DOUBLE, MPI_STATUS_IGNORE, ierr) MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
@ -444,11 +437,11 @@ program DAMASK_spectral
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! looping over load cases ! looping over load cases
loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases) loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases)
time0 = time ! currentLoadCase start time time0 = time ! load case start time
guess = loadCases(currentLoadCase)%followFormerTrajectory ! change of load case? homogeneous guess for the first inc guess = loadCases(currentLoadCase)%followFormerTrajectory ! change of load case? homogeneous guess for the first inc
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! loop over incs defined in input file for current currentLoadCase ! loop over incs defined in input file for current load case
incLooping: do inc = 1_pInt, loadCases(currentLoadCase)%incs incLooping: do inc = 1_pInt, loadCases(currentLoadCase)%incs
totalIncsCounter = totalIncsCounter + 1_pInt totalIncsCounter = totalIncsCounter + 1_pInt
@ -458,13 +451,13 @@ program DAMASK_spectral
if (loadCases(currentLoadCase)%logscale == 0_pInt) then ! linear scale if (loadCases(currentLoadCase)%logscale == 0_pInt) then ! linear scale
timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal) timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal)
else else
if (currentLoadCase == 1_pInt) then ! 1st currentLoadCase of logarithmic scale if (currentLoadCase == 1_pInt) then ! 1st load case of logarithmic scale
if (inc == 1_pInt) then ! 1st inc of 1st currentLoadCase of logarithmic scale if (inc == 1_pInt) then ! 1st inc of 1st load case of logarithmic scale
timeinc = loadCases(1)%time*(2.0_pReal**real( 1_pInt-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd timeinc = loadCases(1)%time*(2.0_pReal**real( 1_pInt-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
else ! not-1st inc of 1st currentLoadCase of logarithmic scale else ! not-1st inc of 1st load case of logarithmic scale
timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1_pInt-loadCases(1)%incs ,pReal)) timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1_pInt-loadCases(1)%incs ,pReal))
endif endif
else ! not-1st currentLoadCase of logarithmic scale else ! not-1st load case of logarithmic scale
timeinc = time0 * & timeinc = time0 * &
( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc ,pReal)/& ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc ,pReal)/&
real(loadCases(currentLoadCase)%incs ,pReal))& real(loadCases(currentLoadCase)%incs ,pReal))&
@ -512,22 +505,12 @@ program DAMASK_spectral
do field = 1, nActiveFields do field = 1, nActiveFields
select case(loadCases(currentLoadCase)%ID(field)) select case(loadCases(currentLoadCase)%ID(field))
case(FIELD_MECH_ID) case(FIELD_MECH_ID)
select case (spectral_solver) call mech_forward (&
case (DAMASK_spectral_SolverBasic_label)
call Basic_forward (&
guess,timeinc,timeIncOld,remainingLoadCaseTime, & guess,timeinc,timeIncOld,remainingLoadCaseTime, &
deformation_BC = loadCases(currentLoadCase)%deformation, & deformation_BC = loadCases(currentLoadCase)%deformation, &
stress_BC = loadCases(currentLoadCase)%stress, & stress_BC = loadCases(currentLoadCase)%stress, &
rotation_BC = loadCases(currentLoadCase)%rotation) rotation_BC = loadCases(currentLoadCase)%rotation)
case (DAMASK_spectral_SolverPolarisation_label)
call Polarisation_forward (&
guess,timeinc,timeIncOld,remainingLoadCaseTime, &
deformation_BC = loadCases(currentLoadCase)%deformation, &
stress_BC = loadCases(currentLoadCase)%stress, &
rotation_BC = loadCases(currentLoadCase)%rotation)
end select
case(FIELD_THERMAL_ID); call spectral_thermal_forward() case(FIELD_THERMAL_ID); call spectral_thermal_forward()
case(FIELD_DAMAGE_ID); call spectral_damage_forward() case(FIELD_DAMAGE_ID); call spectral_damage_forward()
end select end select
@ -541,21 +524,11 @@ program DAMASK_spectral
do field = 1, nActiveFields do field = 1, nActiveFields
select case(loadCases(currentLoadCase)%ID(field)) select case(loadCases(currentLoadCase)%ID(field))
case(FIELD_MECH_ID) case(FIELD_MECH_ID)
select case (spectral_solver) solres(field) = mech_solution (&
case (DAMASK_spectral_SolverBasic_label)
solres(field) = Basic_solution (&
incInfo,timeinc,timeIncOld, & incInfo,timeinc,timeIncOld, &
stress_BC = loadCases(currentLoadCase)%stress, & stress_BC = loadCases(currentLoadCase)%stress, &
rotation_BC = loadCases(currentLoadCase)%rotation) rotation_BC = loadCases(currentLoadCase)%rotation)
case (DAMASK_spectral_SolverPolarisation_label)
solres(field) = Polarisation_solution (&
incInfo,timeinc,timeIncOld, &
stress_BC = loadCases(currentLoadCase)%stress, &
rotation_BC = loadCases(currentLoadCase)%rotation)
end select
case(FIELD_THERMAL_ID) case(FIELD_THERMAL_ID)
solres(field) = spectral_thermal_solution(timeinc,timeIncOld,remainingLoadCaseTime) solres(field) = spectral_thermal_solution(timeinc,timeIncOld,remainingLoadCaseTime)
@ -595,7 +568,7 @@ program DAMASK_spectral
write(6,'(/,a)') ' cutting back ' write(6,'(/,a)') ' cutting back '
else ! no more options to continue else ! no more options to continue
call IO_warning(850_pInt) call IO_warning(850_pInt)
call MPI_file_close(resUnit,ierr) call MPI_file_close(fileUnit,ierr)
close(statUnit) close(statUnit)
call quit(-1_pInt*(lastRestartWritten+1_pInt)) ! quit and provide information about last restart inc written call quit(-1_pInt*(lastRestartWritten+1_pInt)) ! quit and provide information about last restart inc written
endif endif
@ -618,12 +591,12 @@ program DAMASK_spectral
write(6,'(1/,a)') ' ... writing results to file ......................................' write(6,'(1/,a)') ' ... writing results to file ......................................'
flush(6) flush(6)
call materialpoint_postResults() call materialpoint_postResults()
call MPI_file_seek (resUnit,fileOffset,MPI_SEEK_SET,ierr) call MPI_file_seek (fileUnit,fileOffset,MPI_SEEK_SET,ierr)
if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_seek') if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_seek')
do i=1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output do i=1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1 ! slice the output of my process in chunks not exceeding the limit for one output
outputIndex=int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, & outputIndex=int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &
min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt) min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),& call MPI_file_write(fileUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
[(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), & [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)),& int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)),&
MPI_DOUBLE, MPI_STATUS_IGNORE, ierr) MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
@ -651,10 +624,9 @@ program DAMASK_spectral
convergedCounter, ' out of ', & convergedCounter, ' out of ', &
notConvergedCounter + convergedCounter, ' (', & notConvergedCounter + convergedCounter, ' (', &
real(convergedCounter, pReal)/& real(convergedCounter, pReal)/&
real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, & real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, ' %) increments converged!'
' %) increments converged!'
flush(6) flush(6)
call MPI_file_close(resUnit,ierr) call MPI_file_close(fileUnit,ierr)
close(statUnit) close(statUnit)
if (notConvergedCounter > 0_pInt) call quit(3_pInt) ! error if some are not converged if (notConvergedCounter > 0_pInt) call quit(3_pInt) ! error if some are not converged
@ -673,7 +645,10 @@ end program DAMASK_spectral
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine quit(stop_id) subroutine quit(stop_id)
#include <petsc/finclude/petscsys.h> #include <petsc/finclude/petscsys.h>
use MPI #ifdef _OPENMP
use MPI, only: &
MPI_finalize
#endif
use prec, only: & use prec, only: &
pInt pInt

1334
src/HDF5_utilities.f90 Normal file

File diff suppressed because it is too large Load Diff

View File

@ -1481,6 +1481,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
msg = 'illegal texture transformation specified' msg = 'illegal texture transformation specified'
case (160_pInt) case (160_pInt)
msg = 'no entries in config part' msg = 'no entries in config part'
case (161_pInt)
msg = 'config part found twice'
case (165_pInt) case (165_pInt)
msg = 'homogenization configuration' msg = 'homogenization configuration'
case (170_pInt) case (170_pInt)
@ -1578,7 +1580,7 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
case (845_pInt) case (845_pInt)
msg = 'incomplete information in spectral mesh header' msg = 'incomplete information in spectral mesh header'
case (846_pInt) case (846_pInt)
msg = 'not a rotation defined for loadcase rotation' msg = 'rotation for load case rotation ill-defined (R:RT != I)'
case (847_pInt) case (847_pInt)
msg = 'update of gamma operator not possible when pre-calculated' msg = 'update of gamma operator not possible when pre-calculated'
case (880_pInt) case (880_pInt)

View File

@ -141,23 +141,23 @@ subroutine config_init()
select case (trim(part)) select case (trim(part))
case (trim(material_partPhase)) case (trim(material_partPhase))
call parseFile(line,phase_name,config_phase,fileContent(i+1:)) call parseFile(phase_name,config_phase,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase parsed'; flush(6) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase parsed'; flush(6)
case (trim(material_partMicrostructure)) case (trim(material_partMicrostructure))
call parseFile(line,microstructure_name,config_microstructure,fileContent(i+1:)) call parseFile(microstructure_name,config_microstructure,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Microstructure parsed'; flush(6) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Microstructure parsed'; flush(6)
case (trim(material_partCrystallite)) case (trim(material_partCrystallite))
call parseFile(line,crystallite_name,config_crystallite,fileContent(i+1:)) call parseFile(crystallite_name,config_crystallite,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite parsed'; flush(6) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite parsed'; flush(6)
case (trim(material_partHomogenization)) case (trim(material_partHomogenization))
call parseFile(line,homogenization_name,config_homogenization,fileContent(i+1:)) call parseFile(homogenization_name,config_homogenization,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Homogenization parsed'; flush(6) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Homogenization parsed'; flush(6)
case (trim(material_partTexture)) case (trim(material_partTexture))
call parseFile(line,texture_name,config_texture,fileContent(i+1:)) call parseFile(texture_name,config_texture,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture parsed'; flush(6) if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture parsed'; flush(6)
end select end select
@ -180,7 +180,7 @@ end subroutine config_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief parses the material.config file !> @brief parses the material.config file
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine parseFile(line,sectionNames,part,& subroutine parseFile(sectionNames,part,line, &
fileContent) fileContent)
use prec, only: & use prec, only: &
pStringLen pStringLen
@ -189,9 +189,9 @@ subroutine parseFile(line,sectionNames,part,&
IO_getTag IO_getTag
implicit none implicit none
character(len=pStringLen), intent(out) :: line
character(len=64), allocatable, dimension(:), intent(out) :: sectionNames character(len=64), allocatable, dimension(:), intent(out) :: sectionNames
type(tPartitionedStringList), allocatable, dimension(:), intent(out) :: part type(tPartitionedStringList), allocatable, dimension(:), intent(inout) :: part
character(len=pStringLen), intent(inout) :: line
character(len=pStringLen), dimension(:), intent(in) :: fileContent character(len=pStringLen), dimension(:), intent(in) :: fileContent
integer(pInt), allocatable, dimension(:) :: partPosition ! position of [] tags + last line in section integer(pInt), allocatable, dimension(:) :: partPosition ! position of [] tags + last line in section
@ -199,6 +199,8 @@ subroutine parseFile(line,sectionNames,part,&
logical :: echo logical :: echo
echo = .false. echo = .false.
if (allocated(part)) call IO_error(161_pInt,ext_msg=trim(line))
allocate(partPosition(0)) allocate(partPosition(0))
do i = 1_pInt, size(fileContent) do i = 1_pInt, size(fileContent)

View File

@ -114,6 +114,7 @@ module crystallite
end enum end enum
integer(kind(undefined_ID)),dimension(:,:), allocatable, private :: & integer(kind(undefined_ID)),dimension(:,:), allocatable, private :: &
crystallite_outputID !< ID of each post result output crystallite_outputID !< ID of each post result output
procedure(), pointer :: integrateState
public :: & public :: &
crystallite_init, & crystallite_init, &
@ -122,6 +123,7 @@ module crystallite
crystallite_push33ToRef, & crystallite_push33ToRef, &
crystallite_postResults crystallite_postResults
private :: & private :: &
integrateState, &
crystallite_integrateStateFPI, & crystallite_integrateStateFPI, &
crystallite_integrateStateEuler, & crystallite_integrateStateEuler, &
crystallite_integrateStateAdaptiveEuler, & crystallite_integrateStateAdaptiveEuler, &
@ -149,6 +151,7 @@ subroutine crystallite_init
debug_crystallite, & debug_crystallite, &
debug_levelBasic debug_levelBasic
use numerics, only: & use numerics, only: &
numerics_integrator, &
worldrank, & worldrank, &
usePingPong usePingPong
use math, only: & use math, only: &
@ -174,7 +177,8 @@ subroutine crystallite_init
use config, only: & use config, only: &
config_deallocate, & config_deallocate, &
config_crystallite, & config_crystallite, &
crystallite_name crystallite_name, &
material_Nphase
use constitutive, only: & use constitutive, only: &
constitutive_initialFi, & constitutive_initialFi, &
constitutive_microstructure ! derived (shortcut) quantities of given state constitutive_microstructure ! derived (shortcut) quantities of given state
@ -187,7 +191,8 @@ subroutine crystallite_init
i, & !< counter in integration point loop i, & !< counter in integration point loop
e, & !< counter in element loop e, & !< counter in element loop
o = 0_pInt, & !< counter in output loop o = 0_pInt, & !< counter in output loop
r, & !< counter in crystallite loop r, &
ph, & !< counter in crystallite loop
cMax, & !< maximum number of integration point components cMax, & !< maximum number of integration point components
iMax, & !< maximum number of integration points iMax, & !< maximum number of integration points
eMax, & !< maximum number of elements eMax, & !< maximum number of elements
@ -269,6 +274,20 @@ subroutine crystallite_init
allocate(crystallite_sizePostResult(maxval(crystallite_Noutput), & allocate(crystallite_sizePostResult(maxval(crystallite_Noutput), &
size(config_crystallite)), source=0_pInt) size(config_crystallite)), source=0_pInt)
select case(numerics_integrator(1))
case(1_pInt)
integrateState => crystallite_integrateStateFPI
case(2_pInt)
integrateState => crystallite_integrateStateEuler
case(3_pInt)
integrateState => crystallite_integrateStateAdaptiveEuler
case(4_pInt)
integrateState => crystallite_integrateStateRK4
case(5_pInt)
integrateState => crystallite_integrateStateRKCK45
end select
do c = 1_pInt, size(config_crystallite) do c = 1_pInt, size(config_crystallite)
#if defined(__GFORTRAN__) #if defined(__GFORTRAN__)
@ -421,6 +440,19 @@ subroutine crystallite_init
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
!--------------------------------------------------------------------------------------------------
! propagate dependent states to materialpoint and boundary value problem level
! do ph = 1_pInt,material_Nphase
! plasticState(ph)%partionedState0(plasticState(ph)%offsetDeltaState+plasticState(ph)%sizeDeltaState: &
! plasticState(ph)%sizeState,:) &
! = plasticState(ph)%state(plasticState(ph)%offsetDeltaState+plasticState(ph)%sizeDeltaState: &
! plasticState(ph)%sizeState,:)
! plasticState(ph)%state0 (plasticState(ph)%offsetDeltaState+plasticState(ph)%sizeDeltaState: &
! plasticState(ph)%sizeState,:) &
! = plasticState(ph)%state(plasticState(ph)%offsetDeltaState+plasticState(ph)%sizeDeltaState: &
! plasticState(ph)%sizeState,:)
! enddo
call crystallite_stressAndItsTangent(.true.) ! request elastic answers call crystallite_stressAndItsTangent(.true.) ! request elastic answers
crystallite_fallbackdPdF = crystallite_dPdF ! use initial elastic stiffness as fallback crystallite_fallbackdPdF = crystallite_dPdF ! use initial elastic stiffness as fallback
@ -494,8 +526,6 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
subStepMinCryst, & subStepMinCryst, &
subStepSizeCryst, & subStepSizeCryst, &
stepIncreaseCryst, & stepIncreaseCryst, &
numerics_integrator, &
numerics_integrationMode, &
numerics_timeSyncing numerics_timeSyncing
use debug, only: & use debug, only: &
debug_level, & debug_level, &
@ -614,6 +644,7 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
if (crystallite_requested(c,i,e)) then if (crystallite_requested(c,i,e)) then
plasticState (phaseAt(c,i,e))%subState0( :,phasememberAt(c,i,e)) = & plasticState (phaseAt(c,i,e))%subState0( :,phasememberAt(c,i,e)) = &
plasticState (phaseAt(c,i,e))%partionedState0(:,phasememberAt(c,i,e)) plasticState (phaseAt(c,i,e))%partionedState0(:,phasememberAt(c,i,e))
do mySource = 1_pInt, phase_Nsources(phaseAt(c,i,e)) do mySource = 1_pInt, phase_Nsources(phaseAt(c,i,e))
sourceState(phaseAt(c,i,e))%p(mySource)%subState0( :,phasememberAt(c,i,e)) = & sourceState(phaseAt(c,i,e))%p(mySource)%subState0( :,phasememberAt(c,i,e)) = &
sourceState(phaseAt(c,i,e))%p(mySource)%partionedState0(:,phasememberAt(c,i,e)) sourceState(phaseAt(c,i,e))%p(mySource)%partionedState0(:,phasememberAt(c,i,e))
@ -647,7 +678,6 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
endif singleRun endif singleRun
NiterationCrystallite = 0_pInt NiterationCrystallite = 0_pInt
numerics_integrationMode = 1_pInt
cutbackLooping: do while (any(crystallite_todo(:,startIP:endIP,FEsolving_execELem(1):FEsolving_execElem(2)))) cutbackLooping: do while (any(crystallite_todo(:,startIP:endIP,FEsolving_execELem(1):FEsolving_execElem(2))))
if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0_pInt) & if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0_pInt) &
@ -1025,25 +1055,7 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
! --- integrate --- requires fully defined state array (basic + dependent state) ! --- integrate --- requires fully defined state array (basic + dependent state)
if (any(crystallite_todo)) then if (any(crystallite_todo)) call integrateState()
if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0_pInt) then
write(6,'(/,a,i3)') '<< CRYST >> using state integrator ',numerics_integrator(numerics_integrationMode)
flush(6)
endif
select case(numerics_integrator(numerics_integrationMode))
case(1_pInt)
call crystallite_integrateStateFPI()
case(2_pInt)
call crystallite_integrateStateEuler()
case(3_pInt)
call crystallite_integrateStateAdaptiveEuler()
case(4_pInt)
call crystallite_integrateStateRK4()
case(5_pInt)
call crystallite_integrateStateRKCK45()
end select
endif
where(.not. crystallite_converged .and. crystallite_subStep > subStepMinCryst) & ! do not try non-converged & fully cutbacked any further where(.not. crystallite_converged .and. crystallite_subStep > subStepMinCryst) & ! do not try non-converged & fully cutbacked any further
crystallite_todo = .true. crystallite_todo = .true.
@ -2009,8 +2021,7 @@ subroutine crystallite_integrateStateAdaptiveEuler()
debug_levelExtensive, & debug_levelExtensive, &
debug_levelSelective debug_levelSelective
use numerics, only: & use numerics, only: &
rTol_crystalliteState, & rTol_crystalliteState
numerics_integrationMode
use FEsolving, only: & use FEsolving, only: &
FEsolving_execElem, & FEsolving_execElem, &
FEsolving_execIP FEsolving_execIP
@ -2078,7 +2089,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
sourceStateResiduum = 0.0_pReal sourceStateResiduum = 0.0_pReal
relSourceStateResiduum = 0.0_pReal relSourceStateResiduum = 0.0_pReal
integrationMode: if (numerics_integrationMode == 1_pInt) then
!$OMP PARALLEL !$OMP PARALLEL
! --- DOT STATE (EULER INTEGRATION) --- ! --- DOT STATE (EULER INTEGRATION) ---
@ -2178,7 +2188,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
enddo; enddo; enddo enddo; enddo; enddo
!$OMP ENDDO !$OMP ENDDO
!$OMP END PARALLEL !$OMP END PARALLEL
endif integrationMode
! --- STRESS INTEGRATION (EULER INTEGRATION) --- ! --- STRESS INTEGRATION (EULER INTEGRATION) ---
@ -2198,9 +2207,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
enddo; enddo; enddo enddo; enddo; enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
if (numerics_integrationMode == 1_pInt) then
!$OMP PARALLEL !$OMP PARALLEL
! --- DOT STATE (HEUN METHOD) --- ! --- DOT STATE (HEUN METHOD) ---
@ -2319,17 +2325,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
!$OMP ENDDO !$OMP ENDDO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif (numerics_integrationMode > 1) then ! stiffness calculation
!$OMP PARALLEL DO
do e = eIter(1),eIter(2); do i = iIter(1,e),iIter(2,e); do g = gIter(1,e),gIter(2,e) ! iterate over elements, ips and grains
crystallite_converged(g,i,e) = crystallite_todo(g,i,e) .or. crystallite_converged(g,i,e) ! ... converged per definitionem
enddo; enddo; enddo
!$OMP END PARALLEL DO
endif
! --- NONLOCAL CONVERGENCE CHECK --- ! --- NONLOCAL CONVERGENCE CHECK ---
@ -2360,7 +2355,6 @@ subroutine crystallite_integrateStateEuler()
debug_levelExtensive, & debug_levelExtensive, &
debug_levelSelective debug_levelSelective
use numerics, only: & use numerics, only: &
numerics_integrationMode, &
numerics_timeSyncing numerics_timeSyncing
use FEsolving, only: & use FEsolving, only: &
FEsolving_execElem, & FEsolving_execElem, &
@ -2407,7 +2401,6 @@ eIter = FEsolving_execElem(1:2)
singleRun = (eIter(1) == eIter(2) .and. iIter(1,eIter(1)) == iIter(2,eIter(2))) singleRun = (eIter(1) == eIter(2) .and. iIter(1,eIter(1)) == iIter(2,eIter(2)))
if (numerics_integrationMode == 1_pInt) then
!$OMP PARALLEL !$OMP PARALLEL
! --- DOT STATE --- ! --- DOT STATE ---
@ -2512,7 +2505,6 @@ eIter = FEsolving_execElem(1:2)
enddo; enddo; enddo enddo; enddo; enddo
!$OMP ENDDO !$OMP ENDDO
!$OMP END PARALLEL !$OMP END PARALLEL
endif
!$OMP PARALLEL !$OMP PARALLEL

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@ -109,6 +109,9 @@ subroutine debug_init
character(len=65536) :: tag, line character(len=65536) :: tag, line
write(6,'(/,a)') ' <<<+- debug init -+>>>' write(6,'(/,a)') ' <<<+- debug init -+>>>'
#ifdef DEBUG
write(6,'(a)') achar(27)//'[31m <<<+- DEBUG version -+>>>'//achar(27)//'[0m'
#endif
write(6,'(a15,a)') ' Current time: ',IO_timeStamp() write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90" #include "compilation_info.f90"

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@ -26,8 +26,7 @@ module numerics
worldsize = 0_pInt !< MPI worldsize (/=0 for MPI simulations only) worldsize = 0_pInt !< MPI worldsize (/=0 for MPI simulations only)
integer(4), protected, public :: & integer(4), protected, public :: &
DAMASK_NumThreadsInt = 0 !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive DAMASK_NumThreadsInt = 0 !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive
integer(pInt), public :: & !< ToDo: numerics_integrator is an array for historical reasons, only element 1 is used!
numerics_integrationMode = 0_pInt !< integrationMode 1 = central solution; integrationMode 2 = perturbation, Default 0: undefined, is not read from file
integer(pInt), dimension(2), protected, public :: & integer(pInt), dimension(2), protected, public :: &
numerics_integrator = 1_pInt !< method used for state integration (central & perturbed state), Default 1: fix-point iteration for both states numerics_integrator = 1_pInt !< method used for state integration (central & perturbed state), Default 1: fix-point iteration for both states
real(pReal), protected, public :: & real(pReal), protected, public :: &
@ -314,9 +313,7 @@ subroutine numerics_init
case ('atol_crystallitestress') case ('atol_crystallitestress')
aTol_crystalliteStress = IO_floatValue(line,chunkPos,2_pInt) aTol_crystalliteStress = IO_floatValue(line,chunkPos,2_pInt)
case ('integrator') case ('integrator')
numerics_integrator(1) = IO_intValue(line,chunkPos,2_pInt) numerics_integrator = IO_intValue(line,chunkPos,2_pInt)
case ('integratorstiffness')
numerics_integrator(2) = IO_intValue(line,chunkPos,2_pInt)
case ('usepingpong') case ('usepingpong')
usepingpong = IO_intValue(line,chunkPos,2_pInt) > 0_pInt usepingpong = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
case ('timesyncing') case ('timesyncing')

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@ -2382,8 +2382,7 @@ use, intrinsic :: &
use prec, only: dNeq0, & use prec, only: dNeq0, &
dNeq, & dNeq, &
dEq0 dEq0
use numerics, only: numerics_integrationMode, & use numerics, only: numerics_timeSyncing
numerics_timeSyncing
use IO, only: IO_error use IO, only: IO_error
use debug, only: debug_level, & use debug, only: debug_level, &
debug_constitutive, & debug_constitutive, &
@ -2942,14 +2941,12 @@ rhoDot = rhoDotFlux &
+ rhoDotAthermalAnnihilation & + rhoDotAthermalAnnihilation &
+ rhoDotThermalAnnihilation + rhoDotThermalAnnihilation
if (numerics_integrationMode == 1_pInt) then ! save rates for output if in central integration mode
rhoDotFluxOutput(1:ns,1:8,1_pInt,ip,el) = rhoDotFlux(1:ns,1:8) rhoDotFluxOutput(1:ns,1:8,1_pInt,ip,el) = rhoDotFlux(1:ns,1:8)
rhoDotMultiplicationOutput(1:ns,1:2,1_pInt,ip,el) = rhoDotMultiplication(1:ns,[1,3]) rhoDotMultiplicationOutput(1:ns,1:2,1_pInt,ip,el) = rhoDotMultiplication(1:ns,[1,3])
rhoDotSingle2DipoleGlideOutput(1:ns,1:2,1_pInt,ip,el) = rhoDotSingle2DipoleGlide(1:ns,9:10) rhoDotSingle2DipoleGlideOutput(1:ns,1:2,1_pInt,ip,el) = rhoDotSingle2DipoleGlide(1:ns,9:10)
rhoDotAthermalAnnihilationOutput(1:ns,1:2,1_pInt,ip,el) = rhoDotAthermalAnnihilation(1:ns,9:10) rhoDotAthermalAnnihilationOutput(1:ns,1:2,1_pInt,ip,el) = rhoDotAthermalAnnihilation(1:ns,9:10)
rhoDotThermalAnnihilationOutput(1:ns,1:2,1_pInt,ip,el) = rhoDotThermalAnnihilation(1:ns,9:10) rhoDotThermalAnnihilationOutput(1:ns,1:2,1_pInt,ip,el) = rhoDotThermalAnnihilation(1:ns,9:10)
rhoDotEdgeJogsOutput(1:ns,1_pInt,ip,el) = 2.0_pReal * rhoDotThermalAnnihilation(1:ns,1) rhoDotEdgeJogsOutput(1:ns,1_pInt,ip,el) = 2.0_pReal * rhoDotThermalAnnihilation(1:ns,1)
endif
#ifdef DEBUG #ifdef DEBUG