Merge branch 'development' into 43-wrong-stress-in-dotstate-and-deltastate

.gitlab-ci.yml

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

PRIVATE

@@ -1 +1 @@
-Subproject commit a764ade044735df35fac93a5204446291ee29abc
+Subproject commit 2c40bb79f9a57d2178eb7be0e533fd5104f9f87e

VERSION

@@ -1 +1 @@
-v2.0.2-409-gac011684
+v2.0.2-540-gce6e6679

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.config

@@ -18,5 +18,5 @@ tau0_slip               405.8e6  456.7e6        # per family
 tausat_slip             872.9e6  971.2e6        # per family
 h0_slipslip             563.0e9
 interaction_slipslip    1 1 1.4 1.4 1.4 1.4
-w0_slip                 2.0
+a_slip                 2.0
 (output) totalshear

installation/mods_MarcMentat/2016/Marc_tools/comp_damask

@@ -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

installation/mods_MarcMentat/2016/Marc_tools/comp_damask_h

@@ -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

installation/mods_MarcMentat/2016/Marc_tools/comp_damask_l

@@ -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

installation/mods_MarcMentat/2016/Mentat_bin/kill7

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

installation/mods_MarcMentat/2016/Mentat_bin/kill8

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

installation/mods_MarcMentat/2016/Mentat_bin/kill9

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

installation/mods_MarcMentat/2016/Mentat_bin/submit7

@@ -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

installation/mods_MarcMentat/2016/Mentat_bin/submit8

@@ -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

installation/mods_MarcMentat/2016/Mentat_bin/submit9

@@ -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

installation/mods_MarcMentat/2017/Marc_tools/comp_damask

@@ -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

installation/mods_MarcMentat/2017/Marc_tools/comp_damask_h

@@ -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

installation/mods_MarcMentat/2017/Marc_tools/comp_damask_l

@@ -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

installation/mods_MarcMentat/2017/Mentat_bin/kill7

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

installation/mods_MarcMentat/2017/Mentat_bin/kill8

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

installation/mods_MarcMentat/2017/Mentat_bin/kill9

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

installation/mods_MarcMentat/2017/Mentat_bin/submit7

@@ -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

installation/mods_MarcMentat/2017/Mentat_bin/submit8

@@ -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

installation/mods_MarcMentat/2017/Mentat_bin/submit9

@@ -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

installation/mods_MarcMentat/apply_DAMASK_modifications.sh

@@ -58,15 +58,9 @@ echo "Editor: $EDITOR"
 echo ''
 echo 'adapting Marc tools...'
 theDIR=$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_hmp' \
-                'run_damask' \
-                'run_damask_l' \
-                'run_damask_h' \
                 'run_damask_mp' \
                 'run_damask_lmp' \
                 'run_damask_hmp' \
@@ -85,15 +79,9 @@ for filename in 'edit_window' \
                 'submit4' \
                 'submit5' \
                 'submit6' \
-                'submit7' \
-                'submit8' \
-                'submit9' \
                 'kill4' \
                 'kill5' \
-                'kill6' \
+                'kill6'; do
-                'kill7' \
-                'kill8' \
-                'kill9'; do
   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:%VERSION%:${VERSION}:g"
@@ -122,8 +110,8 @@ echo ''
 echo 'setting file access rights...'
 for filename in marc$VERSION/tools/run_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}
 done
 
@@ -142,10 +130,7 @@ if [ -d "$BIN_DIR" ]; then
     echo 'creating symlinks ...'
     echo''
     theDIR=$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_hmp'; do
       echo ${filename:4}$VERSION

installation/mods_MarcMentat/installation.txt

@@ -21,16 +21,10 @@ The structure of this directory should be (VERSION = 20XX or 20XX.Y)
 ./installation.txt                              this text
 ./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_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_lmp            modified version using -O0 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_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_lmp             modified version using -O0 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/submit5                    modified version of original calling run_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/kill5                      kill file for submit5, 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               modified version adding DAMASK menu to run menu

src/CMakeLists.txt

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

src/DAMASK_spectral.f90

@@ -27,9 +27,7 @@ program DAMASK_spectral
    getSolverJobName, &
    interface_restartInc
  use IO, only: &
-   IO_read, &
    IO_isBlank, &
-   IO_open_file, &
    IO_stringPos, &
    IO_stringValue, &
    IO_floatValue, &
@@ -38,8 +36,7 @@ program DAMASK_spectral
    IO_lc, &
    IO_intOut, &
    IO_warning, &
-   IO_timeStamp, &
+   IO_timeStamp
-   IO_EOF
  use debug, only: &
    debug_level, &
    debug_spectral, &
@@ -90,7 +87,6 @@ program DAMASK_spectral
 ! 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)
  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) :: &
@@ -118,7 +114,7 @@ program DAMASK_spectral
    stagIterate
  integer(pInt) :: &
    i, j, k, l, field, &
-   errorID, &
+   errorID = 0_pInt, &
    cutBackLevel = 0_pInt, &                                                                         !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$
    stepFraction = 0_pInt                                                                            !< fraction of current time interval
  integer(pInt) :: &
@@ -127,7 +123,8 @@ program DAMASK_spectral
    totalIncsCounter = 0_pInt, &                                                                     !< total # of increments
    convergedCounter = 0_pInt, &                                                                     !< # of 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
    lastRestartWritten = 0_pInt, &                                                                   !< total increment # at which last restart information was written
    stagIter
@@ -136,6 +133,7 @@ program DAMASK_spectral
    incInfo, &                                                                                       !< string parsed to solution with information about current load case
    workingDir
  type(tLoadCase), allocatable, dimension(:) :: loadCases                                            !< array of all load cases
+ type(tLoadCase) :: newLoadCase
  type(tSolutionState), allocatable, dimension(:) :: solres
  integer(MPI_OFFSET_KIND) :: fileOffset
  integer(MPI_OFFSET_KIND), dimension(:), allocatable :: outputSize
@@ -143,6 +141,12 @@ program DAMASK_spectral
  integer(pInt), parameter :: maxRealOut = maxByteOut/pReal
  integer(pLongInt), dimension(2) :: outputIndex
  integer :: ierr
+ procedure(basic_init), pointer :: &
+   mech_init
+ procedure(basic_forward), pointer :: &
+   mech_forward
+ procedure(basic_solution), pointer :: &
+   mech_solution
 
  external :: &
    quit
@@ -162,15 +166,40 @@ program DAMASK_spectral
  if (any(thermal_type  == THERMAL_conduction_ID  )) nActiveFields = nActiveFields + 1
  if (any(damage_type   == DAMAGE_nonlocal_ID     )) nActiveFields = nActiveFields + 1
  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
-   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
+
+   currentLoadCase = currentLoadCase + 1_pInt
+
    chunkPos = IO_stringPos(line)
    do i = 1_pInt, chunkPos(1)                                                                       ! reading compulsory parameters for loadcase
      select case (IO_lc(IO_stringValue(line,chunkPos,i)))
@@ -181,83 +210,65 @@ program DAMASK_spectral
        case('n','incs','increments','steps','logincs','logincrements','logsteps')
          N_n = N_n + 1_pInt
      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
+     call IO_error(error_ID=837_pInt,el=currentLoadCase,ext_msg = trim(loadCaseFile))               ! error message for incomplete loadcase
 
- if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1_pInt) &                                          ! sanity check
+   newLoadCase%stress%myType='stress'
-   call IO_error(error_ID=837_pInt,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)
-   allocate(loadCases(i)%ID(nActiveFields))
    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
      field = field + 1
-     loadCases(i)%ID(field) = FIELD_THERMAL_ID
+     newLoadCase%ID(field) = FIELD_THERMAL_ID
    endif thermalActive
    damageActive: if (any(damage_type   == DAMAGE_nonlocal_ID)) then
      field = field + 1
-     loadCases(i)%ID(field) = FIELD_DAMAGE_ID
+     newLoadCase%ID(field) = FIELD_DAMAGE_ID
    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)))
        case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient','f')                      ! assign values for the deformation BC matrix
          temp_valueVector = 0.0_pReal
          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
-           loadCases(currentLoadCase)%deformation%myType = 'fdot'
+           newLoadCase%deformation%myType = 'fdot'
          else if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'f') then
-           loadCases(currentLoadCase)%deformation%myType = 'f'
+           newLoadCase%deformation%myType = 'f'
          else
-           loadCases(currentLoadCase)%deformation%myType = 'l'
+           newLoadCase%deformation%myType = 'l'
          endif
          do j = 1_pInt, 9_pInt
            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
          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')
          temp_valueVector = 0.0_pReal
          do j = 1_pInt, 9_pInt
            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
          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
-         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
-         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)
-         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
-         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
-         loadCases(currentLoadCase)%restartfrequency = &
+         newLoadCase%restartfrequency = &
                max(0_pInt,IO_intValue(line,chunkPos,i+1_pInt))
        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
          l = 1_pInt                                                                                 ! assuming values given in degrees
          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)
          enddo
          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
          do j = 1_pInt, 9_pInt
            temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)
          enddo
-         loadCases(currentLoadCase)%rotation = math_plain9to33(temp_valueVector)
+         newLoadCase%rotation = math_plain9to33(temp_valueVector)
      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
+   reportAndCheck: if (worldrank == 0) then
- loadCases(1)%followFormerTrajectory = .false.                                                      ! cannot guess along trajectory for first inc of first currentLoadCase
- errorID = 0_pInt
- if (worldrank == 0) then
-   checkLoadcases: do currentLoadCase = 1_pInt, size(loadCases)
      write (loadcase_string, '(i6)' ) 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
-         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
        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:'
      else
        write(6,'(2x,a)') 'deformation gradient rate:'
      endif
      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
          write(6,'(2x,12a)',advance='no') '     *      '
          endif
        enddo; write(6,'(/)',advance='no')
      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]))) &
              errorID = 838_pInt                                                                     ! no rotation is allowed by stress BC
      write(6,'(2x,a)') 'stress / GPa:'
      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
          write(6,'(2x,12a)',advance='no') '     *      '
        endif
        enddo; write(6,'(/)',advance='no')
      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]))&
-                .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
-     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:',&
-                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
-   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()
  do field = 1, nActiveFields
    select case (loadCases(1)%ID(field))
      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
 
      case(FIELD_DAMAGE_ID)
-       call spectral_damage_init()
+       call spectral_damage_init
 
    end select
  enddo
@@ -382,22 +375,22 @@ program DAMASK_spectral
 ! write header of output file
  if (worldrank == 0) 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')
-     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())//&
                                  '.sta',form='FORMATTED',status='REPLACE')
      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', &
                     MPI_MODE_WRONLY + MPI_MODE_APPEND, &
                     MPI_INFO_NULL, &
-                    resUnit, &
+                    fileUnit, &
                     ierr)
  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')
  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')
 
  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
      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)
-     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)]), &
                          int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)), &
                          MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
@@ -442,13 +435,13 @@ program DAMASK_spectral
    fileOffset = fileOffset + sum(outputSize)                                                        ! forward to current file position
  endif writeUndeformed
 !--------------------------------------------------------------------------------------------------
-! looping over loadcases
+! looping over load cases
  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
 
 !--------------------------------------------------------------------------------------------------
-! 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
      totalIncsCounter = totalIncsCounter + 1_pInt
 
@@ -458,13 +451,13 @@ program DAMASK_spectral
      if (loadCases(currentLoadCase)%logscale == 0_pInt) then                                        ! linear scale
        timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal)
      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
-         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))
          endif
-       else                                                                                         ! not-1st currentLoadCase of logarithmic scale
+       else                                                                                         ! not-1st load case of logarithmic scale
          timeinc = time0 * &
               ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc         ,pReal)/&
                                                     real(loadCases(currentLoadCase)%incs ,pReal))&
@@ -512,24 +505,14 @@ program DAMASK_spectral
          do field = 1, nActiveFields
            select case(loadCases(currentLoadCase)%ID(field))
              case(FIELD_MECH_ID)
-               select case (spectral_solver)
+               call mech_forward (&
-                 case (DAMASK_spectral_SolverBasic_label)
-                   call Basic_forward (&
                        guess,timeinc,timeIncOld,remainingLoadCaseTime, &
                        deformation_BC     = loadCases(currentLoadCase)%deformation, &
                        stress_BC          = loadCases(currentLoadCase)%stress, &
                        rotation_BC        = loadCases(currentLoadCase)%rotation)
 
-                 case (DAMASK_spectral_SolverPolarisation_label)
+             case(FIELD_THERMAL_ID); call spectral_thermal_forward()
-                   call Polarisation_forward (&
+             case(FIELD_DAMAGE_ID);  call spectral_damage_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_DAMAGE_ID);  call spectral_damage_forward()
            end select
          enddo
 
@@ -541,20 +524,10 @@ program DAMASK_spectral
            do field = 1, nActiveFields
              select case(loadCases(currentLoadCase)%ID(field))
                case(FIELD_MECH_ID)
-                 select case (spectral_solver)
+                 solres(field) = mech_solution (&
-                   case (DAMASK_spectral_SolverBasic_label)
+                                        incInfo,timeinc,timeIncOld, &
-                     solres(field) = Basic_solution (&
+                                        stress_BC          = loadCases(currentLoadCase)%stress, &
-                         incInfo,timeinc,timeIncOld, &
+                                        rotation_BC        = loadCases(currentLoadCase)%rotation)
-                         stress_BC          = loadCases(currentLoadCase)%stress, &
-                         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)
                  solres(field) = spectral_thermal_solution(timeinc,timeIncOld,remainingLoadCaseTime)
@@ -595,7 +568,7 @@ program DAMASK_spectral
            write(6,'(/,a)') ' cutting back '
          else                                                                                       ! no more options to continue
            call IO_warning(850_pInt)
-           call MPI_file_close(resUnit,ierr)
+           call MPI_file_close(fileUnit,ierr)
            close(statUnit)
            call quit(-1_pInt*(lastRestartWritten+1_pInt))                                           ! quit and provide information about last restart inc written
          endif
@@ -618,12 +591,12 @@ program DAMASK_spectral
          write(6,'(1/,a)') ' ... writing results to file ......................................'
          flush(6)
          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')
          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, &
                       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)]), &
                                int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)),&
                                MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
@@ -651,10 +624,9 @@ program DAMASK_spectral
    convergedCounter, ' out of ', &
    notConvergedCounter + convergedCounter, ' (', &
    real(convergedCounter, pReal)/&
-   real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, &
+   real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, ' %) increments converged!'
-   ' %) increments converged!'
  flush(6)
- call MPI_file_close(resUnit,ierr)
+ call MPI_file_close(fileUnit,ierr)
  close(statUnit)
 
  if (notConvergedCounter > 0_pInt) call quit(3_pInt)                                                ! error if some are not converged
@@ -673,10 +645,13 @@ end program DAMASK_spectral
 !--------------------------------------------------------------------------------------------------
 subroutine quit(stop_id)
 #include <petsc/finclude/petscsys.h>
- use MPI
+#ifdef _OPENMP
+ use MPI, only: &
+   MPI_finalize
+#endif
  use prec, only: &
    pInt
- 
+
  implicit none
  integer(pInt), intent(in) :: stop_id
  integer, dimension(8) :: dateAndTime                                                               ! type default integer

src/IO.f90

@@ -22,6 +22,7 @@ module IO
  public :: &
    IO_init, &
    IO_read, &
+   IO_recursiveRead, &
    IO_checkAndRewind, &
    IO_open_file_stat, &
    IO_open_jobFile_stat, &
@@ -35,10 +36,6 @@ module IO
    IO_hybridIA, &
    IO_isBlank, &
    IO_getTag, &
-   IO_countSections, &
-   IO_countTagInPart, &
-   IO_spotTagInPart, &
-   IO_globalTagInPart, &
    IO_stringPos, &
    IO_stringValue, &
    IO_fixedStringValue ,&
@@ -100,6 +97,7 @@ end subroutine IO_init
 !--------------------------------------------------------------------------------------------------
 !> @brief recursively reads a line from a text file.
 !!        Recursion is triggered by "{path/to/inputfile}" in a line
+!> @details unstable and buggy
 !--------------------------------------------------------------------------------------------------
 recursive function IO_read(fileUnit,reset) result(line)
 
@@ -151,7 +149,7 @@ recursive function IO_read(fileUnit,reset) result(line)
    pathOn(stack) = path(1:scan(path,SEP,.true.))//input                                             ! glue include to current file's dir
  endif
 
- open(newunit=unitOn(stack),iostat=myStat,file=pathOn(stack),action='read')                         ! open included file
+ open(newunit=unitOn(stack),iostat=myStat,file=pathOn(stack),action='read',status='old',position='rewind')                         ! open included file
  if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=pathOn(stack))
 
  line = IO_read(fileUnit)
@@ -170,6 +168,80 @@ recursive function IO_read(fileUnit,reset) result(line)
 
 end function IO_read
 
+!--------------------------------------------------------------------------------------------------
+!> @brief recursively reads a text file.
+!!        Recursion is triggered by "{path/to/inputfile}" in a line
+!--------------------------------------------------------------------------------------------------
+recursive function IO_recursiveRead(fileName,cnt) result(fileContent)
+
+  implicit none
+  character(len=*),   intent(in)                :: fileName
+  integer(pInt),      intent(in), optional      :: cnt                                              !< recursion counter
+  character(len=256), dimension(:), allocatable :: fileContent                                      !< file content, separated per lines
+  character(len=256), dimension(:), allocatable :: includedContent
+  character(len=256)                            :: line
+  character(len=256), parameter                 :: dummy = 'https://damask.mpie.de'                 !< to fill up remaining array
+  character(len=:),                 allocatable :: rawData
+  integer(pInt) ::  &
+    fileLength, &
+    fileUnit, &
+    startPos, endPos, &
+    myTotalLines, &                                                                                 !< # lines read from file without include statements
+    includedLines, &                                                                                !< # lines included from other file(s)
+    missingLines, &                                                                                 !< # lines missing from current file
+    l,i, &
+    myStat
+
+  if (merge(cnt,0_pInt,present(cnt))>10_pInt) call IO_error(106_pInt,ext_msg=trim(fileName))
+
+!--------------------------------------------------------------------------------------------------
+! read data as stream
+  inquire(file = fileName, size=fileLength)
+  open(newunit=fileUnit, file=fileName, access='stream',&
+       status='old', position='rewind', action='read',iostat=myStat)
+  if(myStat /= 0_pInt) call IO_error(100_pInt,ext_msg=trim(fileName))
+  allocate(character(len=fileLength)::rawData)
+  read(fileUnit) rawData
+  close(fileUnit)
+
+!--------------------------------------------------------------------------------------------------
+! count lines to allocate string array
+  myTotalLines = 0_pInt
+  do l=1_pInt, len(rawData)
+    if (rawData(l:l) == new_line('')) myTotalLines = myTotalLines+1
+  enddo
+  allocate(fileContent(myTotalLines))
+
+!--------------------------------------------------------------------------------------------------
+! split raw data at end of line and handle includes
+  startPos = 1_pInt
+  endPos = 0_pInt
+
+  includedLines=0_pInt
+  l=0_pInt
+  do while (startPos <= len(rawData))
+    l = l + 1_pInt
+    endPos = endPos + scan(rawData(startPos:),new_line(''))
+    if(endPos - startPos >256) call IO_error(107_pInt,ext_msg=trim(fileName))
+    line = rawData(startPos:endPos-1_pInt)
+    startPos = endPos + 1_pInt
+
+    recursion: if(scan(trim(line),'{') < scan(trim(line),'}')) then
+      myTotalLines    = myTotalLines - 1_pInt
+      includedContent = IO_recursiveRead(trim(line(scan(line,'{')+1_pInt:scan(line,'}')-1_pInt)), &
+                        merge(cnt,1_pInt,present(cnt)))                                             ! to track recursion depth
+      includedLines   = includedLines + size(includedContent)
+      missingLines    = myTotalLines + includedLines - size(fileContent(1:l-1)) -size(includedContent)
+      fileContent     = [ fileContent(1:l-1_pInt), includedContent, [(dummy,i=1,missingLines)] ]    ! add content and grow array
+      l = l - 1_pInt + size(includedContent)
+    else recursion
+      fileContent(l) = line
+    endif recursion
+
+  enddo
+
+end function IO_recursiveRead
+
 
 !--------------------------------------------------------------------------------------------------
 !> @brief checks if unit is opened for reading, if true rewinds. Otherwise stops with
@@ -178,7 +250,7 @@ end function IO_read
 subroutine IO_checkAndRewind(fileUnit)
 
  implicit none
- integer(pInt), intent(in) :: fileUnit                                                                !< file unit
+ integer(pInt), intent(in) :: fileUnit                                                              !< file unit
  logical                   :: fileOpened
  character(len=15)         :: fileRead
 
@@ -203,7 +275,7 @@ subroutine IO_open_file(fileUnit,path)
 
  integer(pInt)                  :: myStat
 
- open(fileUnit,status='old',iostat=myStat,file=path)
+ open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind')
  if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=path)
 
 end subroutine IO_open_file
@@ -222,7 +294,8 @@ logical function IO_open_file_stat(fileUnit,path)
 
  integer(pInt)                  :: myStat
 
- open(fileUnit,status='old',iostat=myStat,file=path)
+ open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind')
+ if (myStat /= 0_pInt) close(fileUnit)
  IO_open_file_stat = (myStat == 0_pInt)
 
 end function IO_open_file_stat
@@ -246,7 +319,7 @@ subroutine IO_open_jobFile(fileUnit,ext)
  character(len=1024)            :: path
 
  path = trim(getSolverJobName())//'.'//ext
- open(fileUnit,status='old',iostat=myStat,file=path)
+ open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind')
  if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=path)
 
 end subroutine IO_open_jobFile
@@ -270,7 +343,8 @@ logical function IO_open_jobFile_stat(fileUnit,ext)
  character(len=1024)            :: path
 
  path = trim(getSolverJobName())//'.'//ext
- open(fileUnit,status='old',iostat=myStat,file=path)
+ open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind')
+ if (myStat /= 0_pInt) close(fileUnit)
  IO_open_jobFile_stat = (myStat == 0_pInt)
 
 end function IO_open_JobFile_stat
@@ -296,11 +370,11 @@ subroutine IO_open_inputFile(fileUnit,modelName)
 
  fileType = 1_pInt                                                                                  ! assume .pes
  path = trim(modelName)//inputFileExtension(fileType)                                               ! attempt .pes, if it exists: it should be used
- open(fileUnit+1,status='old',iostat=myStat,file=path)
+ open(fileUnit+1,status='old',iostat=myStat,file=path,action='read',position='rewind')
  if(myStat /= 0_pInt) then                                                                          ! if .pes does not work / exist; use conventional extension, i.e.".inp"
     fileType = 2_pInt
     path = trim(modelName)//inputFileExtension(fileType)
-    open(fileUnit+1,status='old',iostat=myStat,file=path)
+    open(fileUnit+1,status='old',iostat=myStat,file=path,action='read',position='rewind')
  endif
  if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=path)
 
@@ -335,7 +409,7 @@ subroutine IO_open_logFile(fileUnit)
  character(len=1024)            :: path
 
  path = trim(getSolverJobName())//LogFileExtension
- open(fileUnit,status='old',iostat=myStat,file=path)
+ open(fileUnit,status='old',iostat=myStat,file=path,action='read',position='rewind')
  if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=path)
 
 end subroutine IO_open_logFile
@@ -755,16 +829,22 @@ pure function IO_getTag(string,openChar,closeChar)
  character(len=*), intent(in)  :: string                                                            !< string to check for tag
  character(len=len_trim(string)) :: IO_getTag
 
- character(len=*), intent(in)  :: openChar, &                                                       !< indicates beginning of tag
+ character, intent(in)  :: openChar, &                                                              !< indicates beginning of tag
-                                  closeChar                                                         !< indicates end of tag
+                           closeChar                                                                !< indicates end of tag
 
  character(len=*), parameter   :: SEP=achar(32)//achar(9)//achar(10)//achar(13)                     ! whitespaces
-
  integer :: left,right                                                                              ! no pInt
 
  IO_getTag = ''
- left = scan(string,openChar)
+
- right = scan(string,closeChar)
+
+ if (openChar /= closeChar) then
+   left  = scan(string,openChar)
+   right = scan(string,closeChar)
+ else
+   left  = scan(string,openChar)
+   right = left + merge(scan(string(left+1:),openChar),0_pInt,len(string) > left)
+ endif
 
  if (left == verify(string,SEP) .and. right > left) &                                               ! openChar is first and closeChar occurs
    IO_getTag = string(left+1:right-1)
@@ -772,173 +852,6 @@ pure function IO_getTag(string,openChar,closeChar)
 end function IO_getTag
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief count number of [sections] in <part> for given file handle
-!--------------------------------------------------------------------------------------------------
-integer(pInt) function IO_countSections(fileUnit,part)
-
- implicit none
- integer(pInt),      intent(in) :: fileUnit                                                         !< file handle
- character(len=*),   intent(in) :: part                                                             !< part name in which sections are counted
-
- character(len=65536)           :: line
-
- line = ''
- IO_countSections = 0_pInt
- rewind(fileUnit)
-
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part)                       ! search for part
-   line = IO_read(fileUnit)
- enddo
-
- do while (trim(line) /= IO_EOF)
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit
-   endif
-   if (IO_getTag(line,'[',']') /= '') &                                                             ! found [section] identifier
-     IO_countSections = IO_countSections + 1_pInt
- enddo
-
-end function IO_countSections
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns array of tag counts within <part> for at most N [sections]
-!--------------------------------------------------------------------------------------------------
-function IO_countTagInPart(fileUnit,part,tag,Nsections)
-
- implicit none
- integer(pInt),   intent(in)                :: Nsections                                            !< maximum number of sections in which tag is searched for
- integer(pInt),   dimension(Nsections)      :: IO_countTagInPart
- integer(pInt),   intent(in)                :: fileUnit                                             !< file handle
- character(len=*),intent(in)                :: part, &                                              !< part in which tag is searched for
-                                               tag                                                  !< tag to search for
-
-
- integer(pInt),   dimension(Nsections)      :: counter
- integer(pInt), allocatable, dimension(:)   :: chunkPos
- integer(pInt)                              :: section
- character(len=65536)                       :: line
-
- line = ''
- counter = 0_pInt
- section = 0_pInt
-
- rewind(fileUnit)
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part)                       ! search for part
-   line = IO_read(fileUnit)
- enddo
-
- do while (trim(line) /= IO_EOF)
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   if (IO_getTag(line,'<','>') /= '') then                                                          ! stop at next part
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit
-   endif
-   if (IO_getTag(line,'[',']') /= '') section = section + 1_pInt                                    ! found [section] identifier
-   if (section > 0) then
-     chunkPos = IO_stringPos(line)
-     if (tag == trim(IO_lc(IO_stringValue(line,chunkPos,1_pInt)))) &                                ! match
-       counter(section) = counter(section) + 1_pInt
-   endif
- enddo
-
- IO_countTagInPart = counter
-
-end function IO_countTagInPart
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns array of tag presence within <part> for at most N [sections]
-!--------------------------------------------------------------------------------------------------
-function IO_spotTagInPart(fileUnit,part,tag,Nsections)
-
- implicit none
- integer(pInt),   intent(in)                :: Nsections                                            !< maximum number of sections in which tag is searched for
- logical,         dimension(Nsections)      :: IO_spotTagInPart
- integer(pInt),   intent(in)                :: fileUnit                                             !< file handle
- character(len=*),intent(in)                :: part, &                                              !< part in which tag is searched for
-                                               tag                                                  !< tag to search for
-
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt)                            :: section
- character(len=65536)                     :: line
-
- IO_spotTagInPart = .false.                                                                         ! assume to nowhere spot tag
- section = 0_pInt
- line = ''
-
- rewind(fileUnit)
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part)                       ! search for part
-   line = IO_read(fileUnit)
- enddo
-
- do while (trim(line) /= IO_EOF)
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   foundNextPart: if (IO_getTag(line,'<','>') /= '') then
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit
-   endif foundNextPart
-   if (IO_getTag(line,'[',']') /= '') section = section + 1_pInt                                    ! found [section] identifier
-   if (section > 0_pInt) then
-     chunkPos = IO_stringPos(line)
-     if (tag == trim(IO_lc(IO_stringValue(line,chunkPos,1_pInt)))) &                                ! match
-       IO_spotTagInPart(section) = .true.
-   endif
- enddo
-
- end function IO_spotTagInPart
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief return logical whether tag is present within <part> before any [sections]
-!--------------------------------------------------------------------------------------------------
-logical function IO_globalTagInPart(fileUnit,part,tag)
-
- implicit none
- integer(pInt),   intent(in)                :: fileUnit                                             !< file handle
- character(len=*),intent(in)                :: part, &                                              !< part in which tag is searched for
-                                               tag                                                  !< tag to search for
-
- integer(pInt), allocatable, dimension(:) :: chunkPos
- character(len=65536)                     :: line
-
- IO_globalTagInPart = .false.                                                                       ! assume to nowhere spot tag
- line =''
-
- rewind(fileUnit)
- do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= part)                       ! search for part
-   line = IO_read(fileUnit)
- enddo
-
- do while (trim(line) /= IO_EOF)
-   line = IO_read(fileUnit)
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   foundNextPart: if (IO_getTag(line,'<','>') /= '') then
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit
-   endif foundNextPart
-   foundFirstSection: if (IO_getTag(line,'[',']') /= '') then
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit
-   endif foundFirstSection
-   chunkPos = IO_stringPos(line)
-   match: if (tag == trim(IO_lc(IO_stringValue(line,chunkPos,1_pInt)))) then
-     IO_globalTagInPart = .true.
-     line = IO_read(fileUnit, .true.)                                                               ! reset IO_read
-     exit
-   endif match
- enddo
-
-end function IO_globalTagInPart
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief locates all space-separated chunks in given string and returns array containing number
 !! them and the left/right position to be used by IO_xxxVal
@@ -1450,12 +1363,16 @@ function IO_continuousIntValues(fileUnit,maxN,lookupName,lookupMap,lookupMaxN)
 pure function IO_intOut(intToPrint)
 
   implicit none
-  character(len=19) :: N_Digits                                                                     ! maximum digits for 64 bit integer
-  character(len=40) :: IO_intOut
   integer(pInt), intent(in) :: intToPrint
+  character(len=41) :: IO_intOut
+  integer(pInt)     :: N_digits
+  character(len=19) :: width                                                                        ! maximum digits for 64 bit integer
+  character(len=20) :: min_width                                                                    ! longer for negative values
 
-  write(N_Digits, '(I19.19)') 1_pInt + int(log10(real(intToPrint)),pInt)
+  N_digits =  1_pInt + int(log10(real(max(abs(intToPrint),1_pInt))),pInt)
-  IO_intOut = 'I'//trim(N_Digits)//'.'//trim(N_Digits)
+  write(width, '(I19.19)') N_digits
+  write(min_width, '(I20.20)') N_digits + merge(1_pInt,0_pInt,intToPrint < 0_pInt)
+  IO_intOut = 'I'//trim(min_width)//'.'//trim(width)
 
 end function IO_intOut
 
@@ -1513,6 +1430,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
    msg = 'unknown output:'
  case (106_pInt)
    msg = 'working directory does not exist:'
+ case (107_pInt)
+   msg = 'line length exceeds limit of 256'
 
 !--------------------------------------------------------------------------------------------------
 ! lattice error messages
@@ -1558,6 +1477,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
    msg = 'illegal texture transformation specified'
  case (160_pInt)
    msg = 'no entries in config part'
+ case (161_pInt)
+   msg = 'config part found twice'
  case (165_pInt)
    msg = 'homogenization configuration'
  case (170_pInt)
@@ -1655,7 +1576,7 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
  case (845_pInt)
    msg = 'incomplete information in spectral mesh header'
  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)
    msg = 'update of gamma operator not possible when pre-calculated'
  case (880_pInt)

src/config.f90

@@ -20,12 +20,17 @@ module config
  type, public :: tPartitionedStringList
    type(tPartitionedString)               :: string
    type(tPartitionedStringList),  pointer :: next => null()
-
    contains
      procedure :: add            => add
      procedure :: show           => show
      procedure :: free           => free
 
+! currently, a finalize is needed for all shapes of tPartitionedStringList.
+! with Fortran 2015, we can define one recursive elemental function
+! https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/543326
+     final     :: finalize, &
+                  finalizeArray 
+
      procedure :: keyExists      => keyExists
      procedure :: countKeys      => countKeys
 
@@ -37,11 +42,10 @@ module config
      procedure :: getInts        => getInts
      procedure :: getStrings     => getStrings
 
+
  end type tPartitionedStringList
 
- type(tPartitionedStringList), public :: emptyList
+ type(tPartitionedStringList), public, protected, allocatable, dimension(:) :: &
-
- type(tPartitionedStringList), public, protected, allocatable, dimension(:) :: &                    ! QUESTION: rename to config_XXX?
    config_phase, &
    config_microstructure, &
    config_homogenization, &
@@ -76,7 +80,6 @@ module config
    MATERIAL_configFile         = 'material.config', &                                               !< generic name for material configuration file
    MATERIAL_localFileExt       = 'materialConfig'                                                   !< extension of solver job name depending material configuration file
 
-
  public :: &
    config_init, &
    config_deallocate
@@ -92,12 +95,14 @@ subroutine config_init()
    compiler_version, &
    compiler_options
 #endif
+ use prec, only: &
+   pStringLen
+ use DAMASK_interface, only: &
+   getSolverJobName
  use IO, only: &
    IO_error, &
-   IO_open_file, &
-   IO_read, &
    IO_lc, &
-   IO_open_jobFile_stat, &
+   IO_recursiveRead, &
    IO_getTag, &
    IO_timeStamp, &
    IO_EOF
@@ -107,12 +112,13 @@ subroutine config_init()
    debug_levelBasic
 
  implicit none
- integer(pInt), parameter :: FILEUNIT = 200_pInt
+ integer(pInt) :: myDebug,i
- integer(pInt)            :: myDebug
 
- character(len=65536) :: &                                                                          
+ character(len=pStringLen) :: &
   line, &
   part
+ character(len=pStringLen), dimension(:), allocatable :: fileContent
+ logical :: fileExists
 
  write(6,'(/,a)') ' <<<+-  config init  -+>>>'
  write(6,'(a15,a)')   ' Current time: ',IO_timeStamp()
@@ -120,39 +126,40 @@ subroutine config_init()
 
  myDebug = debug_level(debug_material)
 
- if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) &                                  ! no local material configuration present...
+ inquire(file=trim(getSolverJobName())//'.'//material_localFileExt,exist=fileExists)
-   call IO_open_file(FILEUNIT,material_configFile)                                                  ! ...open material.config file
+ if(fileExists) then
+   fileContent = IO_recursiveRead(trim(getSolverJobName())//'.'//material_localFileExt)
+ else
+   inquire(file='material.config',exist=fileExists)
+   if(.not. fileExists) call IO_error(100_pInt,ext_msg='material.config')
+   fileContent = IO_recursiveRead('material.config')
+ endif
 
- rewind(fileUnit)
+ do i = 1_pInt, size(fileContent)
- line        = ''                                                                                   ! to have it initialized
+   line = trim(fileContent(i))
- do while (trim(line) /= IO_EOF)
    part = IO_lc(IO_getTag(line,'<','>'))
-
    select case (trim(part))
     
      case (trim(material_partPhase))
-       call parseFile(line,phase_name,config_phase,FILEUNIT)
+       call parseFile(phase_name,config_phase,line,fileContent(i+1:))
        if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Phase parsed'; flush(6)
     
      case (trim(material_partMicrostructure))
-       call parseFile(line,microstructure_name,config_microstructure,FILEUNIT)
+       call parseFile(microstructure_name,config_microstructure,line,fileContent(i+1:))
        if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Microstructure parsed'; flush(6)
     
      case (trim(material_partCrystallite))
-       call parseFile(line,crystallite_name,config_crystallite,FILEUNIT)
+       call parseFile(crystallite_name,config_crystallite,line,fileContent(i+1:))
        if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Crystallite parsed'; flush(6)
     
      case (trim(material_partHomogenization))
-       call parseFile(line,homogenization_name,config_homogenization,FILEUNIT)
+       call parseFile(homogenization_name,config_homogenization,line,fileContent(i+1:))
        if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Homogenization parsed'; flush(6)
     
      case (trim(material_partTexture))
-       call parseFile(line,texture_name,config_texture,FILEUNIT)
+       call parseFile(texture_name,config_texture,line,fileContent(i+1:))
        if (iand(myDebug,debug_levelBasic) /= 0_pInt) write(6,'(a)') ' Texture parsed'; flush(6)
 
-     case default
-       line = IO_read(fileUnit)
-
    end select
 
  enddo
@@ -173,107 +180,83 @@ end subroutine config_init
 !--------------------------------------------------------------------------------------------------
 !> @brief parses the material.config file
 !--------------------------------------------------------------------------------------------------
-subroutine parseFile(line,&
+subroutine parseFile(sectionNames,part,line, &
-                     sectionNames,part,fileUnit)
+                     fileContent)
+ use prec, only: &
+   pStringLen
  use IO, only: &
-   IO_read, &
    IO_error, &
-   IO_lc, &
+   IO_getTag
-   IO_getTag, &
-   IO_isBlank, &
-   IO_stringValue, &
-   IO_stringPos, &
-   IO_EOF
 
  implicit none
- integer(pInt),    intent(in) :: fileUnit
+ character(len=64),            allocatable, dimension(:), intent(out)   :: sectionNames
- character(len=*),  dimension(:), allocatable, intent(inout)  :: sectionNames
  type(tPartitionedStringList), allocatable, dimension(:), intent(inout) :: part
- character(len=65536),intent(out) :: line
+ character(len=pStringLen),                               intent(inout) :: line
+ character(len=pStringLen),                 dimension(:), intent(in)    :: fileContent
 
- integer(pInt), allocatable, dimension(:) :: chunkPos
+ integer(pInt),                allocatable, dimension(:)                :: partPosition             ! position of [] tags + last line in section
- integer(pInt)        :: s
+ integer(pInt)        :: i, j
- character(len=65536) :: devNull
- character(len=64)    :: tag
  logical              :: echo
 
  echo = .false. 
- allocate(part(0))
 
- s = 0_pInt
+ if (allocated(part)) call IO_error(161_pInt,ext_msg=trim(line))
- do while (trim(line) /= IO_EOF)                                                                    ! read through sections of material part
+ allocate(partPosition(0))
-   line = IO_read(fileUnit)
+ 
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
+ do i = 1_pInt, size(fileContent)
-   foundNextPart: if (IO_getTag(line,'<','>') /= '') then
+   line = trim(fileContent(i))
-     devNull = IO_read(fileUnit, .true.)                                                            ! reset IO_read to close any recursively included files
+   if (IO_getTag(line,'<','>') /= '') exit
-     exit
-   endif foundNextPart
    nextSection: if (IO_getTag(line,'[',']') /= '') then
-     s = s + 1_pInt
+     partPosition = [partPosition, i]
-     part = [part, emptyList]
-     tag = IO_getTag(line,'[',']')
-     GfortranBug86033: if (.not. allocated(sectionNames)) then
-       allocate(sectionNames(1),source=tag)
-     else GfortranBug86033
-       sectionNames  = [sectionNames,tag]
-     endif GfortranBug86033
      cycle
    endif nextSection
-   chunkPos = IO_stringPos(line)
+   if (size(partPosition) < 1_pInt) &
-   tag = IO_lc(IO_stringValue(trim(line),chunkPos,1_pInt))                                          ! extract key
+     echo = (trim(IO_getTag(line,'/','/')) == 'echo') .or. echo
-   inSection: if (s > 0_pInt) then
-     call part(s)%add(IO_lc(trim(line)))
-   else inSection
-     echo = (trim(tag) == '/echo/')
-   endif inSection
  enddo
 
- if (echo) then
+ allocate(sectionNames(size(partPosition)))
-   do s = 1, size(sectionNames)
+ allocate(part(size(partPosition)))
-     call part(s)%show()
+
-   end do
+ partPosition = [partPosition, i]                                                                   ! needed when actually storing content
- end if 
+
+ do i = 1_pInt, size(partPosition) -1_pInt
+   sectionNames(i) = trim(adjustl(fileContent(partPosition(i))))
+   do j = partPosition(i) + 1_pInt,  partPosition(i+1) -1_pInt
+     call part(i)%add(trim(adjustl(fileContent(j))))
+   enddo
+   if (echo) then
+     write(6,*) 'section',i, '"'//trim(sectionNames(i))//'"'
+     call part(i)%show()
+   endif
+ enddo
 
 end subroutine parseFile
 
+!--------------------------------------------------------------------------------------------------
+!> @brief deallocates the linked lists that store the content of the configuration files
+!--------------------------------------------------------------------------------------------------
 subroutine config_deallocate(what)
  use IO, only: &
    IO_error
 
  implicit none
  character(len=*), intent(in) :: what
- integer(pInt) :: i
 
- select case(what)
+ select case(trim(what))
 
    case('material.config/phase')
-     do i=1, size(config_phase)
-       call config_phase(i)%free
-     enddo
      deallocate(config_phase)
 
    case('material.config/microstructure')
-     do i=1, size(config_microstructure)
-       call config_microstructure(i)%free
-     enddo
      deallocate(config_microstructure)
 
    case('material.config/crystallite')
-     do i=1, size(config_crystallite)
-       call config_crystallite(i)%free
-     enddo
      deallocate(config_crystallite)
 
    case('material.config/homogenization')
-     do i=1, size(config_homogenization)
-       call config_homogenization(i)%free
-     enddo
      deallocate(config_homogenization)
 
    case('material.config/texture')
-     do i=1, size(config_texture)
-       call config_texture(i)%free
-     enddo
      deallocate(config_texture)
 
    case default
@@ -284,11 +267,17 @@ subroutine config_deallocate(what)
 end subroutine config_deallocate
 
 
+!##################################################################################################
+! The folowing functions are part of the tPartitionedStringList object
+!##################################################################################################
+
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief add element
 !> @details Adds a string together with the start/end position of chunks in this string. The new 
 !! element is added at the end of the list. Empty strings are not added. All strings are converted
-!! to lower case
+!! to lower case. The data is not stored in the new element but in the current.
 !--------------------------------------------------------------------------------------------------
 subroutine add(this,string)
   use IO, only: &
@@ -299,19 +288,18 @@ subroutine add(this,string)
   implicit none
   class(tPartitionedStringList),  target, intent(in) :: this
   character(len=*),                       intent(in) :: string
-  type(tPartitionedStringList),   pointer            :: new, item
+  type(tPartitionedStringList),   pointer            :: new, temp
 
   if (IO_isBlank(string)) return
 
   allocate(new)
-  new%string%val = IO_lc       (trim(string))
+  temp => this
-  new%string%pos = IO_stringPos(trim(string))
+  do while (associated(temp%next))
-
+    temp => temp%next
-  item => this
-  do while (associated(item%next))
-    item => item%next
   enddo
-  item%next => new
+  temp%string%val = IO_lc       (trim(string))
+  temp%string%pos = IO_stringPos(trim(string))
+  temp%next => new
 
 end subroutine add
 
@@ -323,12 +311,12 @@ end subroutine add
 subroutine show(this)
 
  implicit none
- class(tPartitionedStringList) :: this
+ class(tPartitionedStringList), target, intent(in) :: this
- type(tPartitionedStringList), pointer :: item
+ type(tPartitionedStringList),  pointer            :: item
 
- item => this%next
+ item => this
- do while (associated(item))
+ do while (associated(item%next))
-   write(6,'(a)') trim(item%string%val)
+   write(6,'(a)') ' '//trim(item%string%val)
    item => item%next
  end do
 
@@ -336,28 +324,55 @@ end subroutine show
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief cleans entire list
+!> @brief empties list and frees associated memory
-!> @details list head is remains alive
+!> @details explicit interface to reset list. Triggers final statement (and following chain reaction)
 !--------------------------------------------------------------------------------------------------
 subroutine free(this)
 
   implicit none
-  class(tPartitionedStringList),  target, intent(in) :: this
+  class(tPartitionedStringList),  intent(inout) :: this
-  type(tPartitionedStringList),   pointer            :: new, item
 
-  if (.not. associated(this%next)) return
+  if(associated(this%next)) deallocate(this%next)
-
-  item => this%next
-  do while (associated(item%next))
-    new => item
-    deallocate(item)
-    item => new%next
-  enddo
-  deallocate(item)
 
 end subroutine free
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief empties list and frees associated memory
+!> @details called when variable goes out of scope. Triggers chain reaction for list
+!--------------------------------------------------------------------------------------------------
+recursive subroutine finalize(this)
+
+  implicit none
+  type(tPartitionedStringList),  intent(inout) :: this
+
+  if(associated(this%next)) deallocate(this%next)
+
+end subroutine finalize
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief cleans entire array of linke lists
+!> @details called when variable goes out of scope and deallocates the list at each array entry
+!--------------------------------------------------------------------------------------------------
+subroutine finalizeArray(this)
+
+  implicit none
+  integer :: i
+  type(tPartitionedStringList),  intent(inout), dimension(:) :: this
+  type(tPartitionedStringList),  pointer :: temp ! bug in Gfortran?
+
+  do i=1, size(this)
+    if (associated(this(i)%next)) then
+      temp => this(i)%next
+      !deallocate(this(i)) !internal compiler error: in gfc_build_final_call, at fortran/trans.c:975
+      deallocate(temp)
+    endif
+  enddo
+
+end subroutine finalizeArray
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief reports wether a given key (string value at first position) exists in the list
 !--------------------------------------------------------------------------------------------------
@@ -366,14 +381,14 @@ logical function keyExists(this,key)
    IO_stringValue
 
  implicit none
- class(tPartitionedStringList), intent(in) :: this
+ class(tPartitionedStringList), target, intent(in) :: this
- character(len=*), intent(in)              :: key
+ character(len=*),                      intent(in) :: key
- type(tPartitionedStringList), pointer     :: item
+ type(tPartitionedStringList),  pointer            :: item
 
  keyExists = .false.
 
- item => this%next
+ item => this
- do while (associated(item) .and. .not. keyExists)
+ do while (associated(item%next) .and. .not. keyExists)
    keyExists = trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)
    item => item%next
  end do
@@ -391,14 +406,14 @@ integer(pInt) function countKeys(this,key)
 
  implicit none
 
- class(tPartitionedStringList), intent(in) :: this
+ class(tPartitionedStringList), target, intent(in) :: this
- character(len=*), intent(in)              :: key
+ character(len=*),                      intent(in) :: key
- type(tPartitionedStringList), pointer     :: item
+ type(tPartitionedStringList),  pointer            :: item
 
  countKeys = 0_pInt
 
- item => this%next
+ item => this
- do while (associated(item))
+ do while (associated(item%next))
    if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) &
      countKeys = countKeys + 1_pInt
    item => item%next
@@ -419,17 +434,17 @@ real(pReal) function getFloat(this,key,defaultVal)
    IO_FloatValue
 
  implicit none
- class(tPartitionedStringList), intent(in)           :: this
+ class(tPartitionedStringList), target, intent(in)           :: this
- character(len=*),              intent(in)           :: key
+ character(len=*),                      intent(in)           :: key
- real(pReal),                   intent(in), optional :: defaultVal
+ real(pReal),                           intent(in), optional :: defaultVal
- type(tPartitionedStringList),  pointer              :: item
+ type(tPartitionedStringList), pointer                       :: item
- logical                                             :: found
+ logical                                                     :: found
 
  found = present(defaultVal)
  if (found) getFloat = defaultVal
  
- item => this%next
+ item => this
- do while (associated(item))
+ do while (associated(item%next))
    if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
      found = .true.
      if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key)
@@ -455,17 +470,17 @@ integer(pInt) function getInt(this,key,defaultVal)
    IO_IntValue
 
  implicit none
- class(tPartitionedStringList), intent(in)           :: this
+ class(tPartitionedStringList), target, intent(in)           :: this
- character(len=*),              intent(in)           :: key
+ character(len=*),                      intent(in)           :: key
- integer(pInt),                 intent(in), optional :: defaultVal
+ integer(pInt),                         intent(in), optional :: defaultVal
- type(tPartitionedStringList),  pointer              :: item
+ type(tPartitionedStringList), pointer                       :: item
- logical                                             :: found
+ logical                                                     :: found
 
  found = present(defaultVal)
  if (found) getInt = defaultVal
  
- item => this%next
+ item => this
- do while (associated(item))
+ do while (associated(item%next))
    if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
      found = .true.
      if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key)
@@ -491,13 +506,13 @@ character(len=65536) function getString(this,key,defaultVal,raw)
    IO_stringValue
 
  implicit none
- class(tPartitionedStringList), intent(in)           :: this
+ class(tPartitionedStringList), target, intent(in)           :: this
- character(len=*),              intent(in)           :: key
+ character(len=*),                      intent(in)           :: key
- character(len=65536),          intent(in), optional :: defaultVal
+ character(len=65536),                  intent(in), optional :: defaultVal
- logical,                       intent(in), optional :: raw
+ logical,                               intent(in), optional :: raw
- type(tPartitionedStringList),  pointer              :: item
+ type(tPartitionedStringList),  pointer                      :: item
- logical                                             :: found, &
+ logical                                                     :: found, &
-                                                        whole
+                                                                whole
 
  whole = merge(raw,.false.,present(raw))                                                            ! whole string or white space splitting
  found = present(defaultVal)
@@ -506,8 +521,8 @@ character(len=65536) function getString(this,key,defaultVal,raw)
    if (len_trim(getString) /= len_trim(defaultVal)) call IO_error(0_pInt,ext_msg='getString')
  endif
 
- item => this%next
+ item => this
- do while (associated(item))
+ do while (associated(item%next))
    if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
      found = .true.
      if (item%string%pos(1) < 2_pInt) call IO_error(143_pInt,ext_msg=key)
@@ -539,7 +554,7 @@ function getFloats(this,key,defaultVal,requiredShape)
 
  implicit none
  real(pReal),     dimension(:), allocatable          :: getFloats
- class(tPartitionedStringList), intent(in)           :: this
+ class(tPartitionedStringList), target, intent(in)   :: this
  character(len=*),              intent(in)           :: key
  real(pReal),   dimension(:),   intent(in), optional :: defaultVal
  integer(pInt), dimension(:),   intent(in), optional :: requiredShape
@@ -553,8 +568,8 @@ function getFloats(this,key,defaultVal,requiredShape)
 
  allocate(getFloats(0))
 
- item => this%next
+ item => this
- do while (associated(item))
+ do while (associated(item%next))
    if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
      found = .true.
      if (.not. cumulative) getFloats = [real(pReal)::]
@@ -586,7 +601,7 @@ function getInts(this,key,defaultVal,requiredShape)
 
  implicit none
  integer(pInt), dimension(:), allocatable            :: getInts
- class(tPartitionedStringList), intent(in)           :: this
+ class(tPartitionedStringList), target, intent(in)   :: this
  character(len=*),              intent(in)           :: key
  integer(pInt), dimension(:),   intent(in), optional :: defaultVal, &
                                                         requiredShape
@@ -600,8 +615,8 @@ function getInts(this,key,defaultVal,requiredShape)
 
  allocate(getInts(0))
 
- item => this%next
+ item => this
- do while (associated(item))
+ do while (associated(item%next))
    if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
      found = .true.
      if (.not. cumulative) getInts = [integer(pInt)::]
@@ -633,7 +648,7 @@ function getStrings(this,key,defaultVal,requiredShape,raw)
 
  implicit none
  character(len=65536),dimension(:), allocatable           :: getStrings
- class(tPartitionedStringList),      intent(in)           :: this
+ class(tPartitionedStringList), target, intent(in)        :: this
  character(len=*),                   intent(in)           :: key
  character(len=65536),dimension(:),  intent(in), optional :: defaultVal
  integer(pInt),       dimension(:),  intent(in), optional :: requiredShape
@@ -649,8 +664,8 @@ function getStrings(this,key,defaultVal,requiredShape,raw)
  whole = merge(raw,.false.,present(raw))
  found = .false.
 
- item => this%next
+ item => this
- do while (associated(item))
+ do while (associated(item%next))
    if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
      found = .true.
      if (allocated(getStrings) .and. .not. cumulative) deallocate(getStrings)

src/constitutive.f90

@@ -58,14 +58,15 @@ subroutine constitutive_init()
    IO_write_jobIntFile, &
    IO_timeStamp
  use config, only: &
-   config_deallocate
+   config_phase
  use mesh, only: &
    FE_geomtype
  use config, only: &
    material_Nphase, &
    material_localFileExt, &
    phase_name, &
-   material_configFile
+   material_configFile, &
+   config_deallocate
  use material, only: &
    material_phase, &
    phase_plasticity, &
@@ -138,7 +139,7 @@ subroutine constitutive_init()
  use kinematics_hydrogen_strain
 
  implicit none
- integer(pInt), parameter :: FILEUNIT = 200_pInt
+ integer(pInt), parameter :: FILEUNIT = 204_pInt
  integer(pInt) :: &
    o, &                                                                                             !< counter in output loop
    ph, &                                                                                            !< counter in phase loop

src/crystallite.f90

@@ -114,6 +114,7 @@ module crystallite
  end enum
  integer(kind(undefined_ID)),dimension(:,:),   allocatable,          private :: &
    crystallite_outputID                                                                             !< ID of each post result output
+ procedure(), pointer :: integrateState
 
  public :: &
    crystallite_init, &
@@ -122,6 +123,7 @@ module crystallite
    crystallite_push33ToRef, &
    crystallite_postResults
  private :: &
+   integrateState, &
    crystallite_integrateStateFPI, &
    crystallite_integrateStateEuler, &
    crystallite_integrateStateAdaptiveEuler, &
@@ -149,6 +151,7 @@ subroutine crystallite_init
    debug_crystallite, &
    debug_levelBasic
  use numerics, only: &
+   numerics_integrator, &
    worldrank, &
    usePingPong
  use math, only: &
@@ -172,12 +175,13 @@ subroutine crystallite_init
    IO_error
  use material
  use config, only: &
+  config_deallocate, &
   config_crystallite, &
   crystallite_name, &
-  config_deallocate
+  material_Nphase
  use constitutive, only: &
    constitutive_initialFi, &
-   constitutive_microstructure                                                                     ! derived (shortcut) quantities of given state
+   constitutive_microstructure                                                                      ! derived (shortcut) quantities of given state
 
  implicit none
 
@@ -187,7 +191,8 @@ subroutine crystallite_init
    i, &                                                                                             !< counter in integration point loop
    e, &                                                                                             !< counter in element 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
    iMax, &                                                                                          !< maximum number of integration points
    eMax, &                                                                                          !< maximum number of elements
@@ -269,6 +274,20 @@ subroutine crystallite_init
  allocate(crystallite_sizePostResult(maxval(crystallite_Noutput), &
                                      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)
 #if defined(__GFORTRAN__)
@@ -421,6 +440,19 @@ subroutine crystallite_init
    enddo
  !$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
  crystallite_fallbackdPdF = crystallite_dPdF                                                        ! use initial elastic stiffness as fallback
 
@@ -494,8 +526,6 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
    subStepMinCryst, &
    subStepSizeCryst, &
    stepIncreaseCryst, &
-   numerics_integrator, &
-   numerics_integrationMode, &
    numerics_timeSyncing
  use debug, only: &
    debug_level, &
@@ -614,6 +644,7 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
        if (crystallite_requested(c,i,e)) then
          plasticState    (phaseAt(c,i,e))%subState0(      :,phasememberAt(c,i,e)) = &
          plasticState    (phaseAt(c,i,e))%partionedState0(:,phasememberAt(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)%partionedState0(:,phasememberAt(c,i,e))
@@ -647,7 +678,6 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
  endif singleRun
 
  NiterationCrystallite = 0_pInt
- numerics_integrationMode = 1_pInt
  cutbackLooping: do while (any(crystallite_todo(:,startIP:endIP,FEsolving_execELem(1):FEsolving_execElem(2))))
 
    if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0_pInt) &
@@ -990,7 +1020,7 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
 
    timeSyncing2: if(numerics_timeSyncing) then
      if (any(.not. crystallite_localPlasticity .and. .not. crystallite_todo .and. .not. crystallite_converged &
-             .and. crystallite_subStep <= subStepMinCryst)) then                                      ! no way of rescuing a nonlocal ip that violated the lower time step limit, ...
+             .and. crystallite_subStep <= subStepMinCryst)) then                                     ! no way of rescuing a nonlocal ip that violated the lower time step limit, ...
        if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0_pInt) then
          elementLooping4: do e = FEsolving_execElem(1),FEsolving_execElem(2)
            myNcomponents = homogenization_Ngrains(mesh_element(3,e))
@@ -1004,7 +1034,7 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
          enddo elementLooping4
        endif
        where(.not. crystallite_localPlasticity)
-         crystallite_todo = .false.                                                                       ! ... so let all nonlocal ips die peacefully
+         crystallite_todo = .false.                                                                  ! ... so let all nonlocal ips die peacefully
          crystallite_subStep = 0.0_pReal
        endwhere
      endif
@@ -1025,25 +1055,7 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
 
    ! --- 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
      crystallite_todo = .true.
 
@@ -1056,9 +1068,9 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
 
  elementLooping5: do e = FEsolving_execElem(1),FEsolving_execElem(2)
    myNcomponents = homogenization_Ngrains(mesh_element(3,e))
-   do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)                                                  ! iterate over IPs of this element to be processed
+   do i = FEsolving_execIP(1,e),FEsolving_execIP(2,e)                                              ! iterate over IPs of this element to be processed
      do c = 1,myNcomponents
-       if (.not. crystallite_converged(c,i,e)) then                                                    ! respond fully elastically (might be not required due to becoming terminally ill anyway)
+       if (.not. crystallite_converged(c,i,e)) then                                                ! respond fully elastically (might be not required due to becoming terminally ill anyway)
          if(iand(debug_level(debug_crystallite), debug_levelBasic) /= 0_pInt) &
            write(6,'(a,i8,1x,a,i8,a,1x,i2,1x,i3,/)') '<< CRYST >> no convergence: respond fully elastic at el (elFE) ip ipc ', &
              e,'(',mesh_element(1,e),')',i,c
@@ -2013,8 +2025,7 @@ subroutine crystallite_integrateStateAdaptiveEuler()
    debug_levelExtensive, &
    debug_levelSelective
  use numerics, only: &
-   rTol_crystalliteState, &
+   rTol_crystalliteState
-   numerics_integrationMode
  use FEsolving, only: &
    FEsolving_execElem, &
    FEsolving_execIP
@@ -2082,7 +2093,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
  sourceStateResiduum = 0.0_pReal
  relSourceStateResiduum = 0.0_pReal
 
- integrationMode: if (numerics_integrationMode == 1_pInt) then
 
  !$OMP PARALLEL
    ! --- DOT STATE (EULER INTEGRATION) ---
@@ -2183,7 +2193,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
      enddo; enddo; enddo
    !$OMP ENDDO
  !$OMP END PARALLEL
- endif integrationMode
 
 
  ! --- STRESS INTEGRATION (EULER INTEGRATION) ---
@@ -2203,9 +2212,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
    enddo; enddo; enddo
  !$OMP END PARALLEL DO
 
-
- if (numerics_integrationMode == 1_pInt) then
-
    !$OMP PARALLEL
    ! --- DOT STATE (HEUN METHOD) ---
 
@@ -2325,17 +2331,6 @@ subroutine crystallite_integrateStateAdaptiveEuler()
    !$OMP ENDDO
  !$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 ---
 
@@ -2366,7 +2361,6 @@ subroutine crystallite_integrateStateEuler()
    debug_levelExtensive, &
    debug_levelSelective
  use numerics, only: &
-   numerics_integrationMode, &
    numerics_timeSyncing
  use FEsolving, only: &
    FEsolving_execElem, &
@@ -2413,7 +2407,6 @@ eIter = FEsolving_execElem(1:2)
 
  singleRun = (eIter(1) == eIter(2) .and. iIter(1,eIter(1)) == iIter(2,eIter(2)))
 
- if (numerics_integrationMode == 1_pInt) then
  !$OMP PARALLEL
 
    ! --- DOT STATE  ---
@@ -2519,7 +2512,6 @@ eIter = FEsolving_execElem(1:2)
    enddo; enddo; enddo
    !$OMP ENDDO
   !$OMP END PARALLEL
- endif
 
 
  !$OMP PARALLEL

src/debug.f90

@@ -102,13 +102,16 @@ subroutine debug_init
    IO_EOF
 
  implicit none
- integer(pInt), parameter                 :: FILEUNIT    = 300_pInt
+ integer(pInt), parameter                 :: FILEUNIT    = 330_pInt
 
  integer(pInt)                            :: i, what
  integer(pInt), allocatable, dimension(:) :: chunkPos
  character(len=65536)                     :: tag, line
 
  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()
 #include "compilation_info.f90"
 

src/homogenization.f90

@@ -85,9 +85,9 @@ subroutine homogenization_init
  use crystallite, only: &
    crystallite_maxSizePostResults
  use config, only: &
-  config_deallocate, &
   material_configFile, &
   material_localFileExt, &
+  config_deallocate, &
   config_homogenization, &
   homogenization_name
  use material

src/lattice.f90

@@ -111,6 +111,9 @@ module lattice
      -1,-1, 0,    -1, 1,-1  &                                                                       ! D6
      ],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Nslip])                                                 !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli
 
+ character(len=*), dimension(1), parameter, public :: LATTICE_FCC_SLIPFAMILY_NAME = &
+   ['<0 1 -1>{1 1 1}']
+
  real(pReal), dimension(3+3,LATTICE_fcc_Ntwin), parameter, private :: &
    LATTICE_fcc_systemTwin = reshape(real( [&
      -2, 1, 1,     1, 1, 1, &
@@ -127,6 +130,9 @@ module lattice
      -1, 1, 2,    -1, 1,-1  &
      ],pReal),[ 3_pInt + 3_pInt,LATTICE_fcc_Ntwin])                                                 !< Twin system <112>{111} directions. Sorted according to Eisenlohr & Hantcherli
 
+ character(len=*), dimension(1), parameter, public :: LATTICE_FCC_TWINFAMILY_NAME = &
+   ['<-2 1 1>{1 1 1}']
+
  real(pReal), dimension(3+3,LATTICE_fcc_Ntrans), parameter, private :: &
    LATTICE_fccTohex_systemTrans = reshape(real( [&
      -2, 1, 1,     1, 1, 1, &
@@ -433,6 +439,10 @@ module lattice
    !  1,-1, 1,     3, 2,-1  &
      ],pReal),[ 3_pInt + 3_pInt ,LATTICE_bcc_Nslip])
 
+ character(len=*), dimension(2), parameter, public :: LATTICE_BCC_SLIPFAMILY_NAME = &
+   ['<1 -1 1>{0 1 1}', &
+    '<1 -1 1>{2 1 1}']
+
  real(pReal), dimension(3+3,LATTICE_bcc_Ntwin), parameter, private :: &
    LATTICE_bcc_systemTwin = reshape(real([&
     ! Twin system <111>{112}
@@ -450,6 +460,9 @@ module lattice
       1, 1, 1,     1, 1,-2  &
      ],pReal),[ 3_pInt + 3_pInt,LATTICE_bcc_Ntwin])
 
+ character(len=*), dimension(1), parameter, public :: LATTICE_BCC_TWINFAMILY_NAME = &
+   ['<1 1 1>{2 1 1}']
+
  real(pReal), dimension(LATTICE_bcc_Ntwin), parameter, private :: &
    LATTICE_bcc_shearTwin = 0.5_pReal*sqrt(2.0_pReal)
 
@@ -618,6 +631,14 @@ module lattice
       1,  1, -2,  3,    -1, -1,  2,  2  &
      ],pReal),[ 4_pInt + 4_pInt,LATTICE_hex_Nslip])                                                 !< slip systems for hex sorted by A. Alankar & P. Eisenlohr
 
+ character(len=*), dimension(6), parameter, public :: LATTICE_HEX_SLIPFAMILY_NAME = &
+   ['<1 1 . 1>{0 0 . 1}  ', &
+    '<1 1 . 1>{1 0 . 0}  ', &
+    '<1 0 . 0>{1 1 . 0}  ', &
+    '<1 1 . 0>{-1 1 . 1} ', &
+    '<1 1 . 3>{-1 0 . 1} ', &
+    '<1 1 . 3>{-1 -1 . 2}']
+
  real(pReal), dimension(4+4,LATTICE_hex_Ntwin), parameter, private :: &
    LATTICE_hex_systemTwin =  reshape(real([&
     ! Compression or Tension =f(twinning shear=f(c/a)) for each metal ! (according to Yoo 1981)
@@ -650,6 +671,12 @@ module lattice
       1,  1, -2, -3,     1,  1, -2,  2  &
      ],pReal),[ 4_pInt + 4_pInt ,LATTICE_hex_Ntwin])                                                !< twin systems for hex, order follows Prof. Tom Bieler's scheme; but numbering in data was restarted from 1
 
+ character(len=*), dimension(4), parameter, public :: LATTICE_HEX_TWINFAMILY_NAME = &
+   ['<-1 0 . 1>{1 0 . 2} ', &
+    '<1 1 . 6>{-1 -1 . 1}', &
+    '<1 0 . -2>{1 0 . 1} ', &
+    '<1 1 . -3>{1 1 . 2} ']
+
  integer(pInt), dimension(LATTICE_hex_Ntwin), parameter, private :: &
    LATTICE_hex_shearTwin = reshape(int( [&   ! indicator to formula further below
      1, &  ! <-10.1>{10.2}
@@ -926,6 +953,21 @@ module lattice
       1, 1, 1,      1,-2, 1  &
       ],pReal),[ 3_pInt + 3_pInt,LATTICE_bct_Nslip])                                                 !< slip systems for bct sorted by Bieler
 
+ character(len=*), dimension(13), parameter, public :: LATTICE_BCT_SLIPFAMILY_NAME = &
+   ['{1 0 0)<0 0 1] ', &
+    '{1 1 0)<0 0 1] ', &
+    '{1 0 0)<0 1 0] ', &
+    '{1 1 0)<1 -1 1]', &
+    '{1 1 0)<1 -1 0]', &
+    '{1 0 0)<0 1 1] ', &
+    '{0 0 1)<0 1 0] ', &
+    '{0 0 1)<1 1 0] ', &
+    '{0 1 1)<0 1 -1]', &
+    '{0 1 1)<1 -1 1]', &
+    '{0 1 1)<1 0 0] ', &
+    '{2 1 1)<0 1 -1]', &
+    '{2 1 1)<-1 1 1]']
+
  integer(pInt), dimension(LATTICE_bct_Nslip,LATTICE_bct_Nslip), parameter, public :: &
    LATTICE_bct_interactionSlipSlip = reshape(int( [&
      1,  2,   3,  3,   7,  7,  13, 13, 13, 13,  21, 21,  31, 31, 31, 31,  43, 43,  57, 57,  73, 73, 73, 73,  91, 91, 91, 91, 91, 91, 91, 91,  111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, &

src/material.f90

@@ -360,8 +360,7 @@ subroutine material_init()
    homogenization_name, &
    microstructure_name, &
    phase_name, &
-   texture_name, &
+   texture_name
-   config_deallocate
  use mesh, only: &
    mesh_maxNips, &
    mesh_NcpElems, &
@@ -370,7 +369,7 @@ subroutine material_init()
    FE_geomtype
 
  implicit none
- integer(pInt), parameter :: FILEUNIT = 200_pInt
+ integer(pInt), parameter :: FILEUNIT = 210_pInt
  integer(pInt)            :: m,c,h, myDebug, myPhase, myHomog
  integer(pInt) :: &
   g, &                                                                                              !< grain number
@@ -469,7 +468,6 @@ subroutine material_init()
  endif debugOut
 
  call material_populateGrains
- call config_deallocate('material.config/microstructure')
 
  allocate(phaseAt                   (  homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0_pInt)
  allocate(phasememberAt             (  homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0_pInt)
@@ -921,8 +919,8 @@ subroutine material_parseTexture
    IO_floatValue, &
    IO_stringValue
  use config, only: &
-   config_texture, &
+   config_deallocate, &
-   config_deallocate
+   config_texture
  use math, only: &
    inRad, &
    math_sampleRandomOri, &
@@ -1061,7 +1059,7 @@ subroutine material_parseTexture
    endif
  enddo    
  
- call config_deallocate('material.config/texture') 
+ call config_deallocate('material.config/texture')
 
 end subroutine material_parseTexture
 
@@ -1093,6 +1091,7 @@ subroutine material_populateGrains
  use config, only: &
    config_homogenization, &
    config_microstructure, &
+   config_deallocate, &
    homogenization_name, &
    microstructure_name 
  use IO, only: &
@@ -1429,6 +1428,7 @@ subroutine material_populateGrains
  deallocate(texture_transformation)
  deallocate(Nelems)
  deallocate(elemsOfHomogMicro)
+ call config_deallocate('material.config/microstructure')
 
 end subroutine material_populateGrains
 

src/math.f90

@@ -36,13 +36,13 @@ module math
 
  real(pReal), dimension(6), parameter, private :: &
    nrmMandel = [&
-     1.0_pReal,                1.0_pReal,                1.0_pReal,&
+     1.0_pReal,       1.0_pReal,       1.0_pReal, &
-     1.414213562373095_pReal,  1.414213562373095_pReal,  1.414213562373095_pReal ]                  !< weighting for Mandel notation (forward)
+     sqrt(2.0_pReal), sqrt(2.0_pReal), sqrt(2.0_pReal) ]                                            !< weighting for Mandel notation (forward)
 
  real(pReal), dimension(6), parameter , public :: &
    invnrmMandel = [&
-     1.0_pReal,                1.0_pReal,                1.0_pReal,&
+     1.0_pReal,                 1.0_pReal,                 1.0_pReal, &
-     0.7071067811865476_pReal, 0.7071067811865476_pReal, 0.7071067811865476_pReal ]                 !< weighting for Mandel notation (backward)
+     1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal) ]              !< weighting for Mandel notation (backward)
 
  integer(pInt), dimension (2,6), parameter, private :: &
    mapVoigt = reshape([&

src/numerics.f90

@@ -26,9 +26,8 @@ module numerics
    worldsize                  =  0_pInt                                                             !< MPI worldsize (/=0 for MPI simulations only)
  integer(4), protected, public :: &
    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
  real(pReal), protected, public :: &
    relevantStrain             =  1.0e-7_pReal, &                                                    !< strain increment considered significant (used by crystallite to determine whether strain inc is considered significant)
@@ -314,9 +313,7 @@ subroutine numerics_init
        case ('atol_crystallitestress')
          aTol_crystalliteStress = IO_floatValue(line,chunkPos,2_pInt)
        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')
          usepingpong = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
        case ('timesyncing')

src/plastic_nonlocal.f90

@@ -2382,8 +2382,7 @@ use, intrinsic :: &
 use prec,     only: dNeq0, &
                     dNeq, &
                     dEq0
-use numerics, only: numerics_integrationMode, &
+use numerics, only: numerics_timeSyncing
-                    numerics_timeSyncing
 use IO,       only: IO_error
 use debug,    only: debug_level, &
                     debug_constitutive, &
@@ -2942,14 +2941,12 @@ rhoDot = rhoDotFlux &
        + rhoDotAthermalAnnihilation &
        + 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

src/plastic_phenopowerlaw.f90

@@ -241,29 +241,29 @@ subroutine plastic_phenopowerlaw_init
      select case(outputs(i))
         case ('resistance_slip')
           outputID = resistance_slip_ID
-          outputSize = sum(prm%Nslip)
+          outputSize = prm%totalNslip
         case ('accumulatedshear_slip')
           outputID = accumulatedshear_slip_ID
-          outputSize = sum(prm%Nslip)
+          outputSize = prm%totalNslip
         case ('shearrate_slip')
           outputID = shearrate_slip_ID
-          outputSize = sum(prm%Nslip)
+          outputSize = prm%totalNslip
         case ('resolvedstress_slip')
           outputID = resolvedstress_slip_ID
-          outputSize = sum(prm%Nslip)
+          outputSize = prm%totalNslip
 
         case ('resistance_twin')
           outputID = resistance_twin_ID
-          outputSize = sum(prm%Ntwin)
+          outputSize = prm%totalNtwin
         case ('accumulatedshear_twin')
           outputID = accumulatedshear_twin_ID
-          outputSize = sum(prm%Ntwin)
+          outputSize = prm%totalNtwin
         case ('shearrate_twin')
           outputID = shearrate_twin_ID
-          outputSize = sum(prm%Ntwin)
+          outputSize = prm%totalNtwin
         case ('resolvedstress_twin')
           outputID = resolvedstress_twin_ID
-          outputSize = sum(prm%Ntwin)
+          outputSize = prm%totalNtwin
 
         case ('totalvolfrac_twin')
           outputID = totalvolfrac_twin_ID

src/prec.f90

@@ -7,6 +7,7 @@
 !> @brief    setting precision for real and int type
 !--------------------------------------------------------------------------------------------------
 module prec
+! ToDo:    use, intrinsic :: iso_fortran_env, only : I8 => int64, WP => real64 
  implicit none
  private 
 #if (FLOAT==8)
@@ -23,6 +24,7 @@ module prec
  NO SUITABLE PRECISION FOR INTEGER SELECTED, STOPPING COMPILATION
 #endif
 
+ integer,     parameter, public :: pStringLen = 256                                                 !< default string lenth
  integer,     parameter, public :: pLongInt  = 8                                                    !< integer representation 64 bit (was selected_int_kind(12), number with at least up to +- 1e12)
  real(pReal), parameter, public :: tol_math_check = 1.0e-8_pReal                                    !< tolerance for internal math self-checks (rotation)