Merge remote-tracking branch 'origin/development' into stress-ramp-loadcase

.gitlab-ci.yml

@@ -141,13 +141,6 @@ Pre_General:
     - release
 
 ###################################################################################################
-Post_ASCIItable:
-  stage: postprocessing
-  script: ASCIItable/test.py
-  except:
-    - master
-    - release
-
 Post_General:
   stage: postprocessing
   script: PostProcessing/test.py

PRIVATE

@@ -1 +1 @@
-Subproject commit 92ca3e83b6093c1af277cfc06a504e4bb09fe8bc
+Subproject commit 555f3e01f2b5cf43ade1bd48423b890adca21771

VERSION

@@ -1 +1 @@
-v3.0.0-alpha-147-gf0806a9e
+v3.0.0-alpha-233-g190f8a82

installation/mods_MarcMentat/2018.1/Mentat_bin/submit1.original

@@ -4,7 +4,7 @@
 # Normal exit status is 0.
 #
 
-DIR=/nethome/f.roters/temp/msc/marc2018.1
+DIR=/tmp/msc/marc2018.1
 if test $MARCDIR1
 then
  DIR=$MARCDIR1

installation/mods_MarcMentat/2018/Mentat_bin/submit1.original

@@ -4,7 +4,7 @@
 # Normal exit status is 0.
 #
 
-DIR=/nethome/storage/raid3/f.roters/Software/MSC/Marc2018-RH7.1/marc2018
+DIR=/tmp/msc/marc2018
 if test $MARCDIR1
 then
  DIR=$MARCDIR1

installation/mods_MarcMentat/2019.1/Mentat_bin/submit1.original

@@ -4,7 +4,7 @@
 # Normal exit status is 0.
 #
 
-DIR=/nethome/f.roters/temp/msc/marc2019.1
+DIR=/tmp/msc/marc2019.1
 if test $MARCDIR1
 then
  DIR=$MARCDIR1

installation/mods_MarcMentat/2019/Mentat_bin/submit1.original

@@ -4,7 +4,7 @@
 # Normal exit status is 0.
 #
 
-DIR=/nethome/f.roters/temp/msc/marc2019
+DIR=/tmp/msc/marc2019
 if test $MARCDIR1
 then
  DIR=$MARCDIR1

installation/mods_MarcMentat/2020/Marc_tools/comp_damask_hmp

@@ -0,0 +1,53 @@
+#!/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"
+        $DFORTHIGHMP $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
+	/bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2020/Marc_tools/comp_damask_lmp

@@ -0,0 +1,53 @@
+#!/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"
+        $DFORTRANLOWMP $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
+	/bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2020/Marc_tools/comp_damask_mp

@@ -0,0 +1,53 @@
+#!/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"
+        $DFORTRANMP $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
+	/bin/rm $DIRJOB/*.smod

installation/mods_MarcMentat/2020/Marc_tools/comp_user.original

@@ -0,0 +1,41 @@
+#!/bin/ksh
+# 1st arg: $DIR
+# 2nd arg: $DIRJOB
+# 3rd arg: $user
+# 4th arg: $program
+DIR=$1
+user=$3
+program=$4
+. $DIR/tools/include
+DIRJOB=$2
+cd $DIRJOB
+echo "Compiling and linking user subroutine $user.f on host `hostname`"
+echo "program: $program"
+        $FORTRAN $user.f || \
+		{
+		echo "$0: compile failed for $user.f"
+		exit 1
+		}
+        /bin/rm $program 2>/dev/null
+        userobj=$user.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 \
+    $SYSLIBS          || \
+    {
+    echo "$0: link failed for $user.o on host `hostname`"
+    exit 1
+    }
+    /bin/rm $userobj

installation/mods_MarcMentat/2020/Marc_tools/include_linux64

@@ -0,0 +1,814 @@
+#
+#                 General definitions for the Marc 2020 version
+#
+#                         EM64T
+#
+#                         Linux RedHat 7.3 / SuSE 12 SP1
+#
+#                         64 bit MPI version
+#
+#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 19.0.4.243 Build 20190416
+#
+#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 19.0.4.243 Build 20190416
+#
+#                         To check the O/S level, type:
+#                           uname -a
+#
+#                         Distributed parallel MPI libraries:
+#                            Intel MPI 2019 Update 4
+#                             To check the mpi version, type:
+#                               mpiexec.hydra -version
+#
+#                         To check the Compiler level, type using the compiler
+#                         installation path:
+#                           ifort -V
+#                           icc -V
+#
+#  REMARKS      : This file contains the definitions of variables used during
+#                 compilation loading and use of the MARC programmes . The
+#                 current machine type is identified by means of the variable
+#                 MACHINE , defined below. 
+#
+#
+# MPI_ROOT: root directory in which mpi shared libraries, etc. are located
+# DIRJOB  : directory in which spawned jobs should look for Marc input
+# MPI_ARCH: system architecture
+# MPI_EPATH: path where executable resides
+#
+REVISION="VERSION, BUILD"
+HOSTNAME=`hostname`
+
+# find available memory in Mbyte on the machine
+#   can be set explicitly
+MEMLIMIT=`free -m | awk '/Mem:/ {print $2}'`
+
+# set _OEM_NASTRAN to 1 for MD Nastran build
+# override _OEM_NASTRAN setting with MARC_MD_NASTRAN environment variable
+_OEM_NASTRAN="${MARC_MD_NASTRAN:-0}"
+
+# uncomment the following line for an autoforge build
+#AUTOFORGE=1
+AUTOFORGE=0
+export AUTOFORGE
+
+# integer size
+if test "$MARC_INTEGER_SIZE" = "" ; then
+ INTEGER_PATH=
+else
+ INTEGER_PATH=/$MARC_INTEGER_SIZE
+fi
+
+FCOMP=ifort
+INTELPATH="/opt/intel/compilers_and_libraries_2019/linux"
+
+# find the root directory of the compiler installation:
+# - if ifort is found in $PATH, then the root directory is derived
+#   from the path to ifort
+# - if ifort is not found in $PATH, the root directory is assumed
+#   to be $INTELPATH and the directory in which ifort is found is
+#   added to $PATH
+FCOMPPATH=`which "$FCOMP" 2>/dev/null`
+if test -n "$FCOMPPATH"; then
+ # derive the root directory from $FCOMPPATH
+ FCOMPROOT="${FCOMPPATH%/bin/intel64/$FCOMP}"
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT="${FCOMPPATH%/bin/$FCOMP}"
+ fi
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT=
+ fi
+elif test -d "$INTELPATH"; then
+ # check for compiler in $INTELPATH
+ if test -d "$INTELPATH/bin/intel64" -a \
+         -x "$INTELPATH/bin/intel64/$FCOMP" ; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin/intel64:$PATH"
+ elif test -d "$INTELPATH/bin" -a \
+           -x "$INTELPATH/bin/$FCOMP"; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin:$PATH"
+ else
+  FCOMPROOT=
+ fi
+else
+ FCOMPROOT=
+fi
+
+# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
+H5FC="$(h5fc -shlib -show)"
+HDF5_LIB=${H5FC//ifort/}
+FCOMP="$H5FC -DDAMASK_HDF5"
+
+# AEM
+if test "$MARCDLLOUTDIR" = ""; then
+ DLLOUTDIR="$MARC_LIB"
+else
+ DLLOUTDIR="$MARCDLLOUTDIR"
+fi
+
+# settings for MKL
+if test "$IMKLDIR" = ""; then
+  MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
+else
+  MARC_MKL=$IMKLDIR/lib/intel64
+fi
+
+#
+# settings for Metis
+#
+METIS="-I$METIS_SOURCE/include"
+METISLIBS="$METISLIB_DIR/libmarcddm.a $METISLIB_DIR/libmarcmetis.a "
+
+#
+# settings for MPI
+#
+# RCP and RSH are used for parallel network runs
+#    replace with similar commands like rsh if needed
+RCP=/usr/bin/scp
+RSH=/usr/bin/ssh
+#
+
+
+MPI_DEFAULT=intelmpi
+MPI_OTHER=
+
+MPITYPE=$MPI_DEFAULT
+
+if test $AUTOFORGE
+then
+ if test $AUTOFORGE = 1
+ then
+  MPITYPE=none
+ fi
+fi
+
+
+# overrule MPITYPE setting with environmental variable MARC_MPITYPE
+if test $MARC_MPITYPE
+then
+ MPITYPE=$MARC_MPITYPE
+fi
+
+# always set MPITYPE to none for MD Nastran
+if test "$_OEM_NASTRAN" -ne 0
+then
+ MPITYPE=none
+fi
+
+# Edit following lines to build with GPGPU version of BCS Solver for
+# NVIDIA platforms
+#BCSGPUSOLVER=NONE
+BCSGPUSOLVER=BCSGPU
+
+# Edit following lines to build solver 2 with GPU support
+SOLVER2GPU=GPU
+#SOLVER2GPU=NONE
+
+# Edit following lines to set the openssl library
+if test "$OPENSSL" != "NONE" 
+then
+  OPENSSL_LIB="$MARC_LIB/libcrypto.a"
+fi
+OPENSSL_INCLUDE=-I"$MARC_OPENSSL/include/"
+
+MARCHDF_HDF=HDF
+#MARCHDF_HDF=NONE
+
+# activate contact component build if flagged
+AEM_DLL=0
+if test "$AEM_BUILD" = "ON" ; then
+ AEM_DLL=1
+ LINK_MARC_DLL="-shared -fPIC"
+ EXT_DLL="so"
+ MPITYPE=none
+ MPI_OTHER=
+ MARCHDF_HDF=NONE
+ BCSGPUSOLVER=NONE
+ SOLVER2GPU=NONE
+ MUMPSSOLVER=NONE
+ CASISOLVER=NONE
+fi
+
+if test "$MARCHDF_HDF" = "HDF"; then
+ HDF_INCLUDE="-I$MARC_HDF/include"
+ HDF_LIBS="$MARC_LIB/libhdf5_fortran.so.100 $MARC_LIB/libhdf5.so.103"
+fi
+
+SOLVERFLAGS=
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
+  BCS_DIR=bcsgpusolver
+else
+  BCS_DIR=bcssolver
+fi
+#
+# settings for MPI
+#
+DDM=
+if test $MPITYPE != none
+then
+ if test $MPITYPE = intelmpi
+ then
+  INTELMPI_VERSION=HYDRA
+  FCOMPMPI=mpiifort
+  if test -n "$MARC_INTELMPI" ; then
+    MPI_ROOT=$MARC_INTELMPI
+  else
+    MPI_ROOT=/opt/intel/compilers_and_libraries_2019/linux/mpi/intel64
+    MARC_INTELMPI=$MPI_ROOT
+  fi
+  DDM="-I${MPI_ROOT}/include -DDDM"
+  PATH=$MPI_ROOT/bin:$PATH
+  export PATH
+  LD_LIBRARY_PATH=$MPI_ROOT/lib:$MPI_ROOT/lib/release:$MPI_ROOT/libfabric/lib:$LD_LIBRARY_PATH
+  export LD_LIBRARY_PATH
+  if test $INTELMPI_VERSION = HYDRA
+  then
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec.hydra -genvall -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec.hydra -genvall"
+  else
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec -configfile "
+  fi
+  RUN_JOB0=
+  MPI_CLEAN=
+  MPI_EPATH=$MARC_BIN
+  MPIR_HOME=$MPI_ROOT
+  MPICH_F77=$FCOMP
+  MPICH_F77LINKER=$FCOMP
+  export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
+  FI_PROVIDER_PATH=$MPI_ROOT/libfabric/lib/prov
+  export FI_PROVIDER_PATH
+ fi
+else
+  MPI_ROOT=$MARC_DUMMYMPI
+  export MPI_ROOT=$MARC_DUMMYMPI
+  DDM="-I$MPI_ROOT/include"
+fi
+
+#
+#  variables for the "maintain" script
+#
+
+MACHINENAME=LINUX
+MACHINE64BIT=yes
+MACHINE=Linux_EM64T
+DEV=/dev/tape
+GETLOG="whoami"
+CLEAR="clear"
+MY_UNAME=`uname -a`
+
+# Edit following 2 lines to build with VKI Solver
+#VKISOLVER=VKI
+VKISOLVER=NONE
+
+# Edit following 2 lines to build with CASI Solver
+CASISOLVER=CASI
+if test "$MARC_CASISOLVER" = "NONE" ; then
+  CASISOLVER=NONE
+fi
+#CASISOLVER=NONE
+
+# Edit following 2 lines to build with MF2 Solver
+MF2SOLVER=NONE
+#MF2SOLVER=SERIAL
+#MF2SOLVER=MF2PARALLEL
+
+# Edit following lines to build with Intel(c) Multithreaded solver (PARDISO)
+#INTELSOLVER=NONE
+INTELSOLVER=PARDISO
+
+# Edit following lines to build with MUMPS
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ #MUMPSSOLVER=NONE
+ MUMPSSOLVER=MUMPS
+else
+ #MUMPSSOLVER=NONE
+ MUMPSSOLVER=MUMPS
+fi
+
+# Edit following 2 lines to build MARC dynamic shared library
+MARC_DLL=MARC_DLL
+MARC_DLL=NONE
+
+# always set VKISOLVER, CASISOLVER, BCSGPUSOLVER, and MARC_DLL to NONE for MD Nastran
+if test "$_OEM_NASTRAN" -ne 0
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ SOLVER2GPU=NONE
+ MARC_DLL=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ SOLVER2GPU=NONE
+fi
+
+#
+#  define Fortran and C compile syntax
+#
+if test "$VKISOLVER" = VKI
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DVKI"
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DCASI"
+fi
+
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMF2PARALLEL"
+fi
+if test "$MF2SOLVER" = MF2SERIAL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMF2SERIAL"
+fi
+
+if test "$INTELSOLVER" = PARDISO
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DPARDISO"
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMUMPS"
+fi
+
+
+if test "$MARC_DLL" = MARC_DLL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMARC_DLL"
+fi
+
+if test "$SOLVER2GPU" = GPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DSOLVER2GPU"
+fi
+
+LINK_OPT=
+DEBUG_OPT=
+C_DEBUG_OPT=
+
+#Uncomment following line to build Marc in debuggable mode
+MARCDEBUG=
+#MARCDEBUG="ON"
+
+if test "$MARCDEBUG" = "ON"
+then
+  LINK_OPT="-debug -traceback"
+  DEBUG_OPT="-debug -traceback"
+  C_DEBUG_OPT="-debug -traceback"
+fi
+
+
+MARCCHECK=
+#MARCCHECK="ON"
+if test "$MARCCHECK" = "ON"
+then
+  DEBUG_OPT="$DEBUG_OPT -fpe0 -fp-stack-check -check all -ftrapuv "
+  C_DEBUG_OPT="$C_DEBUG_OPT -fp-stack-check -check-uninit -Wformat -ftrapuv "
+fi
+
+MARCCODECOV=
+#MARCCODECOV="ON"
+
+MARCCODEPROF=
+#MARCCODEPROF="ON"
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+  I8FFLAGS=
+  I8DEFINES=
+  I8CDEFINES=
+else
+  I8FFLAGS="-i8 -integer-size 64"
+  I8DEFINES="-DI64 -DINT=8"
+  I8CDEFINES="-U_DOUBLE -D_SINGLE"
+fi
+
+MTHREAD=OPENMP
+if test "$MARC_OPENMP" = "NONE" ; then
+  MTHREAD=NONE
+fi
+#MTHREAD=NONE
+if test "$_OEM_NASTRAN" -ne 0
+then
+MTHREAD=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ MTHREAD=NONE
+ CASISOLVER=NONE
+ VKISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ SOLVER2GPU=NONE
+ OPENSSL_LIB=
+ MARC_DLL=NONE
+ METISLIBS=
+fi
+
+OMP_COMPAT=NO
+OMP_COMPAT=YES
+if test "$MTHREAD" = "NONE"
+then
+OMP_COMPAT=NO
+fi
+
+CDEFINES=
+FDEFINES=
+
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CDEFINES="$CDEFINES -D_OEM_NASTRAN"
+  FDEFINES="$FDEFINES -D_OEM_NASTRAN"
+fi
+
+FDEFINES="$FDEFINES -D_IMPLICITNONE"
+
+if test "$_OEM_NASTRAN" -eq 0
+then
+  FDEFINES="$FDEFINES -DMKL -DOPENMP"
+fi
+
+if test "$OMP_COMPAT" = "YES"
+then
+  FDEFINES="$FDEFINES -DOMP_COMPAT"
+fi
+
+# -D_MSCMARC
+FDEFINES="$FDEFINES -D_MSCMARC $DEBUG_OPT $MARC_SIMUFACT"
+CDEFINES="$CDEFINES -D_MSCMARC $C_DEBUG_OPT $I8CDEFINES"
+
+if test "$AEM_DLL" -eq 1
+then
+ FDEFINES="$FDEFINES -D_AEMNL -DAAA"
+ CDEFINES="$CDEFINES -D_AEMNL -DAAA"
+fi
+
+CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS -I$LAPI_IMPORTS/common/include"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CINCL="$CINCL -I../../include"
+fi
+
+CC_OPT=
+if test "$MTHREAD" = "OPENMP"
+then
+  CC_OPT=" $CC_OPT -qopenmp"
+fi
+
+CC="icc -c $CC_OPT -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCLOW="icc -c $CC_OPT -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCHIGH="icc -c $CC_OPT -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+
+if test "$MARCDEBUG" = "ON"
+then
+  CC="icc -c $CC_OPT -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCLOW="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCHIGH="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+fi
+
+LOAD_CC="icc $CC_OPT -O1 -DLinux -DLINUX -DLinux_intel"
+CCT="$CC"
+CCTLOW="$CCLOW"
+CCTHIGH="$CCHIGH"
+
+#PROFILE="-Mprof=func"
+#PROFILE="-Mprof=lines"
+#PROFILE="-Mprof=func,mpi"
+PROFILE=
+#PROFILE="-init=snan,arrays -CB -traceback -fpe0 -fp-stack-check -check all -check uninit -ftrapuv"
+if test "$MARCCODECOV" = "ON"
+then
+PROFILE="-prof-gen=srcpos"
+fi
+if test "$MARCCODEPROF" = "ON"
+then
+PROFILE=" $PROFILE -pg"
+fi
+
+FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name  -safe_cray_ptr -mp1 -WB -fp-model source"
+if test "$MTHREAD" = "OPENMP"
+then
+  FORT_OPT=" $FORT_OPT -qopenmp"
+  if test "$OMP_COMPAT" = "YES"
+  then
+    FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
+  fi
+else
+#  FORT_OPT=" $FORT_OPT -auto "
+  FORT_OPT=" $FORT_OPT -save -zero"
+fi
+if test "$MARCHDF_HDF" = "HDF"; then
+  FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
+fi
+
+FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+#  for compiling free form f90 files. high opt, integer(4)
+FORTF90="$FCOMP -c -O3"
+
+# determine DAMASK version
+if test -n "$DAMASK_USER"; then
+  DAMASKROOT=`dirname $DAMASK_USER`/..
+  read DAMASKVERSION < $DAMASKROOT/VERSION
+  DAMASKVERSION="'"$DAMASKVERSION"'"
+else
+  DAMASKVERSION="'N/A'"
+fi
+
+
+# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
+DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2019 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2019 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2019 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+
+if test "$MARCDEBUG" = "ON"
+then
+  FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+fi
+
+FORTLOWT="$FORTLOW"
+FORTRANT="$FORTRAN"
+FORTHIGHT="$FORTHIGH"
+
+FORTRANMNF="$FCOMP -c $FDEFINES "
+CCMNF="icc -c -O1 -DLinux -DLINUX -DLinux_intel -Dport2egcs -I$MARC_SOURCE/marctoadams/mnf/include -D_LARGEFILE64_SOURCE"
+
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  LOAD="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+  LOADT="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+ fi
+# Uncomment the following lines to turn on the tracer and commnet out the next 5 lines
+# if test $MPITYPE = intelmpi
+# then
+#  INCLUDEMPI="-I$MPI_ROOT/include -I$VT_ROOT/include"
+#  LOAD="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+#  LOADT="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+# fi
+ if test $MPITYPE = intelmpi
+ then
+  LOAD="ifort $PROFILE $LINK_OPT -o "
+  LOADT="ifort $PROFILE $LINK_OPT -o "
+ fi
+else
+ LOAD="$FCOMP $LINK_OPT -o " 
+ LOADT="$FCOMP $LINK_OPT -o "
+fi
+
+if test "$MARC_DLL" = MARC_DLL
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+if test "$AEM_DLL" -eq 1
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+
+XLIBS="-L/usr/X11/lib -lX11 "
+
+#
+#  define archive and ranlib syntax
+#
+
+ARC="ar rvl"
+ARD="ar dvl"
+ARX="ar xl"
+RAN=""
+
+#
+#  choose which libraries you want to use ( e.g. blas )
+#
+
+if test "$VKISOLVER" = VKI
+then
+  VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
+else
+  VKISOLVERLIBS=
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  CASISOLVERLIBS="$CASILIB_DIR/libmarccasi.a $CASILIB_DIR/libcasi.a"
+else
+  CASISOLVERLIBS=
+fi
+
+MF2SOLVERLIBS=
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  MF2SOLVERLIBS="$MARC_LIB/mf2parallel/libseq.a     \
+                 $MARC_LIB/mf2parallel/libsym.a     \
+                 $MARC_LIB/mf2parallel/libmet.a     \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libnum.a     \
+                 $MARC_LIB/mf2parallel/libutl.a     \
+                 $MARC_LIB/mf2parallel/libr8.a      \
+                 $MARC_LIB/mf2parallel/libz.a       "
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
+  if test $MPITYPE = none
+  then
+   MUMPSSOLVERLIBS2=
+   echo hello > /dev/null
+  fi
+  if test $MPITYPE = intelmpi
+  then
+   MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_intelmpi.a"
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a "
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a "
+   fi
+  fi
+  if test $MPITYPE = hpmpi
+  then
+   MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_hpmpi.a"
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a"
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a"
+   fi
+  fi
+else
+  MUMPSSOLVERLIBS=
+  MUMPSSOLVERLIBS2=
+fi
+
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  BCSSOLVERLIBS="${MARC_LIB}/bcsgpulib.a "
+  MARCCUDALIBS1="-L${MARC_LIB}/cuda_dummy -lmarccuda "
+  MARCCUDALIBS2="-L${MARC_LIB}/cuda       -lmarccuda "
+  MARCCUDALIBS=$MARCCUDALIBS1
+else
+  BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
+fi
+
+SOLVER2LIBS=
+if test "$SOLVER2GPU" = GPU
+then
+  SOLVER2LIBS="-L$MARC_LIB/cuda_dummy -lsolver2gpu"
+fi
+
+if test "$AEM_DLL" -eq 1
+then
+  BCSSOLVERLIBS=
+fi
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a  -Wl,--start-group $MARC_MKL/libmkl_intel_lp64.a  $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_lp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+else
+ MKLLIB="$MARC_MKL/libmkl_scalapack_ilp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_ilp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+fi
+
+SECLIBS="-L$MARC_LIB -llapi"
+
+SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+  $MKLLIB -L$MARC_MKL -liomp5 \
+  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $HDF5_LIB $SOLVER2LIBS"
+
+SOLVERLIBS_DLL=${SOLVERLIBS}
+if test "$AEM_DLL" -eq 1
+then
+SOLVERLIBS_DLL="$MKLLIB -L$MARC_MKL -liomp5 $MARC_LIB/blas_src.a"
+fi
+MRCLIBS="$MARC_LIB/clib.a ${CASISOLVERLIBS}"
+MRCLIBSPAR="$MARC_LIB/clib.a"
+STUBS="$MARC_LIB/stubs.a "
+MNFLIBS="$MARC_LIB/libmnf.a"
+MDUSER="$MARC_LIB/md_user.a"
+if test "X$MARC_SIMUFACT" != "X"
+then
+ SFLIB="-L$SFMATDIR -lMBA_Grain"
+else
+ SFLIB=" "
+fi
+OPENMP="-qopenmp"
+
+if test "$AEM_DLL" -eq 1
+then
+ LOAD_DLL=$LOAD
+ OPENMP=
+ LIBMNF=
+ OPENSSL=NONE
+fi
+
+SYSLIBS=" $OPENMP -lpthread -cxxlib"
+
+# Uncomment the following lines to turn on the trace and comment out the next 4 lines
+# if test $MPITYPE = intelmpi
+# then
+#  SYSLIBS="-L${VT_ROOT}/lib -lVT -ldwarf -lelf -lm -lpthread \
+#           -L${MPI_ROOT}/lib64 -lmpi -lmpiif -lmpigi -lrt"
+# fi
+if test $MPITYPE = intelmpi
+then
+ SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -cxxlib"
+fi
+
+
+SYSLIBSPAR=" "
+
+MARC_DLL_CODES="runmarc.f"
+
+
+BLAS_SRC="dzero.f icopy.f izero.f"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  if test "$MARC_INTEGER_SIZE" = "i4" ; then
+   BLAS_SRC="$BLAS_SRC dsctr.f zsctr.f dzasum.f daxpyi.f zaxpyi.f dgthr.f zgthr.f"
+  else
+   BLAS_SRC="ALL"
+  fi
+fi
+
+LOW_OPT_CODES="are163.f contro.f ndext.f omarc.f omarca.f omarcb.f omarcc.f \
+               omars.f fixbc.f triang.f  bet049.f norst3.f eldata.f \
+               elec*.f elct*.f fmeig.f oada00.f ogeig.f updtrbe2.f cycrota.f \
+               cordef.f ogpk.f ogtan.f eldam.f formrbe3.f \
+               inertie.f em_sso072.f cn_fol3d_qpatch6.f cosim_begin.f"
+if test "$MARC_INTEGER_SIZE" = "i8" ; then
+  LOW_OPT_CODES="$LOW_OPT_CODES bbcseg.f"
+fi
+
+HIGH_OPT_CODES="dpsmsa1.f  dpsmsa2.f  dpsmsa3.f   dpsmsa4.f  dpsmsa5.f  dpsmsa6.f \
+                dpsmsa7.f  dpsmsa8.f  dpsmsa9.f  dpsmsa10.f dpsmsa11.f dpsmsa12.f \
+               dpsmsa13.f dpsmsa14.f dpsmsa15.f  dpsmsa16.f dpsmsah.f tpsmsah.f cn_qsort4_11.f \
+                prei11.f prei12.f prei31.f prei32.f prei41.f prei42.f prei61.f prei62.f \
+                prei1n.f prei2n.f cgfullnts1.f cgfullnts2.f cg1n.f cg2n.f cg3n.f \
+                cg4n.f cg5n.f cg6n.f cgnn.f sortab.f sortab1.f triann1.f preinv_nts.f \
+                cn_sur_patchl.f cn_quad_3e.f"
+
+
+
+MAXNUM=1000000

installation/mods_MarcMentat/2020/Marc_tools/include_linux64.original

@@ -0,0 +1,785 @@
+#
+#                 General definitions for the Marc 2020 version
+#
+#                         EM64T
+#
+#                         Linux RedHat 7.3 / SuSE 12 SP1
+#
+#                         64 bit MPI version
+#
+#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 19.0.4.243 Build 20190416
+#
+#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 19.0.4.243 Build 20190416
+#
+#                         To check the O/S level, type:
+#                           uname -a
+#
+#                         Distributed parallel MPI libraries:
+#                            Intel MPI 2019 Update 4
+#                             To check the mpi version, type:
+#                               mpiexec.hydra -version
+#
+#                         To check the Compiler level, type using the compiler
+#                         installation path:
+#                           ifort -V
+#                           icc -V
+#
+#  REMARKS      : This file contains the definitions of variables used during
+#                 compilation loading and use of the MARC programmes . The
+#                 current machine type is identified by means of the variable
+#                 MACHINE , defined below. 
+#
+#
+# MPI_ROOT: root directory in which mpi shared libraries, etc. are located
+# DIRJOB  : directory in which spawned jobs should look for Marc input
+# MPI_ARCH: system architecture
+# MPI_EPATH: path where executable resides
+#
+REVISION="VERSION, BUILD"
+HOSTNAME=`hostname`
+
+# find available memory in Mbyte on the machine
+#   can be set explicitly
+MEMLIMIT=`free -m | awk '/Mem:/ {print $2}'`
+
+# set _OEM_NASTRAN to 1 for MD Nastran build
+# override _OEM_NASTRAN setting with MARC_MD_NASTRAN environment variable
+_OEM_NASTRAN="${MARC_MD_NASTRAN:-0}"
+
+# uncomment the following line for an autoforge build
+#AUTOFORGE=1
+AUTOFORGE=0
+export AUTOFORGE
+
+# integer size
+if test "$MARC_INTEGER_SIZE" = "" ; then
+ INTEGER_PATH=
+else
+ INTEGER_PATH=/$MARC_INTEGER_SIZE
+fi
+
+FCOMP=ifort
+INTELPATH="/opt/intel/compilers_and_libraries_2019/linux"
+
+# find the root directory of the compiler installation:
+# - if ifort is found in $PATH, then the root directory is derived
+#   from the path to ifort
+# - if ifort is not found in $PATH, the root directory is assumed
+#   to be $INTELPATH and the directory in which ifort is found is
+#   added to $PATH
+FCOMPPATH=`which "$FCOMP" 2>/dev/null`
+if test -n "$FCOMPPATH"; then
+ # derive the root directory from $FCOMPPATH
+ FCOMPROOT="${FCOMPPATH%/bin/intel64/$FCOMP}"
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT="${FCOMPPATH%/bin/$FCOMP}"
+ fi
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT=
+ fi
+elif test -d "$INTELPATH"; then
+ # check for compiler in $INTELPATH
+ if test -d "$INTELPATH/bin/intel64" -a \
+         -x "$INTELPATH/bin/intel64/$FCOMP" ; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin/intel64:$PATH"
+ elif test -d "$INTELPATH/bin" -a \
+           -x "$INTELPATH/bin/$FCOMP"; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin:$PATH"
+ else
+  FCOMPROOT=
+ fi
+else
+ FCOMPROOT=
+fi
+
+# AEM
+if test "$MARCDLLOUTDIR" = ""; then
+ DLLOUTDIR="$MARC_LIB"
+else
+ DLLOUTDIR="$MARCDLLOUTDIR"
+fi
+
+# settings for MKL
+if test "$IMKLDIR" = ""; then
+  MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
+else
+  MARC_MKL=$IMKLDIR/lib/intel64
+fi
+
+#
+# settings for Metis
+#
+METIS="-I$METIS_SOURCE/include"
+METISLIBS="$METISLIB_DIR/libmarcddm.a $METISLIB_DIR/libmarcmetis.a "
+
+#
+# settings for MPI
+#
+# RCP and RSH are used for parallel network runs
+#    replace with similar commands like rsh if needed
+RCP=/usr/bin/scp
+RSH=/usr/bin/ssh
+#
+
+
+MPI_DEFAULT=intelmpi
+MPI_OTHER=
+
+MPITYPE=$MPI_DEFAULT
+
+if test $AUTOFORGE
+then
+ if test $AUTOFORGE = 1
+ then
+  MPITYPE=none
+ fi
+fi
+
+
+# overrule MPITYPE setting with environmental variable MARC_MPITYPE
+if test $MARC_MPITYPE
+then
+ MPITYPE=$MARC_MPITYPE
+fi
+
+# always set MPITYPE to none for MD Nastran
+if test "$_OEM_NASTRAN" -ne 0
+then
+ MPITYPE=none
+fi
+
+# Edit following lines to build with GPGPU version of BCS Solver for
+# NVIDIA platforms
+#BCSGPUSOLVER=NONE
+BCSGPUSOLVER=BCSGPU
+
+# Edit following lines to build solver 2 with GPU support
+SOLVER2GPU=GPU
+#SOLVER2GPU=NONE
+
+# Edit following lines to set the openssl library
+if test "$OPENSSL" != "NONE" 
+then
+  OPENSSL_LIB="$MARC_LIB/libcrypto.a"
+fi
+OPENSSL_INCLUDE=-I"$MARC_OPENSSL/include/"
+
+MARCHDF_HDF=HDF
+#MARCHDF_HDF=NONE
+
+# activate contact component build if flagged
+AEM_DLL=0
+if test "$AEM_BUILD" = "ON" ; then
+ AEM_DLL=1
+ LINK_MARC_DLL="-shared -fPIC"
+ EXT_DLL="so"
+ MPITYPE=none
+ MPI_OTHER=
+ MARCHDF_HDF=NONE
+ BCSGPUSOLVER=NONE
+ SOLVER2GPU=NONE
+ MUMPSSOLVER=NONE
+ CASISOLVER=NONE
+fi
+
+if test "$MARCHDF_HDF" = "HDF"; then
+ HDF_INCLUDE="-I$MARC_HDF/include"
+ HDF_LIBS="$MARC_LIB/libhdf5_fortran.so.100 $MARC_LIB/libhdf5.so.103"
+fi
+
+SOLVERFLAGS=
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
+  BCS_DIR=bcsgpusolver
+else
+  BCS_DIR=bcssolver
+fi
+#
+# settings for MPI
+#
+DDM=
+if test $MPITYPE != none
+then
+ if test $MPITYPE = intelmpi
+ then
+  INTELMPI_VERSION=HYDRA
+  FCOMPMPI=mpiifort
+  if test -n "$MARC_INTELMPI" ; then
+    MPI_ROOT=$MARC_INTELMPI
+  else
+    MPI_ROOT=/opt/intel/compilers_and_libraries_2019/linux/mpi/intel64
+    MARC_INTELMPI=$MPI_ROOT
+  fi
+  DDM="-I${MPI_ROOT}/include -DDDM"
+  PATH=$MPI_ROOT/bin:$PATH
+  export PATH
+  LD_LIBRARY_PATH=$MPI_ROOT/lib:$MPI_ROOT/lib/release:$MPI_ROOT/libfabric/lib:$LD_LIBRARY_PATH
+  export LD_LIBRARY_PATH
+  if test $INTELMPI_VERSION = HYDRA
+  then
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec.hydra -genvall -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec.hydra -genvall"
+  else
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec -configfile "
+  fi
+  RUN_JOB0=
+  MPI_CLEAN=
+  MPI_EPATH=$MARC_BIN
+  MPIR_HOME=$MPI_ROOT
+  MPICH_F77=$FCOMP
+  MPICH_F77LINKER=$FCOMP
+  export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
+  FI_PROVIDER_PATH=$MPI_ROOT/libfabric/lib/prov
+  export FI_PROVIDER_PATH
+ fi
+else
+  MPI_ROOT=$MARC_DUMMYMPI
+  export MPI_ROOT=$MARC_DUMMYMPI
+  DDM="-I$MPI_ROOT/include"
+fi
+
+#
+#  variables for the "maintain" script
+#
+
+MACHINENAME=LINUX
+MACHINE64BIT=yes
+MACHINE=Linux_EM64T
+DEV=/dev/tape
+GETLOG="whoami"
+CLEAR="clear"
+MY_UNAME=`uname -a`
+
+# Edit following 2 lines to build with VKI Solver
+#VKISOLVER=VKI
+VKISOLVER=NONE
+
+# Edit following 2 lines to build with CASI Solver
+CASISOLVER=CASI
+if test "$MARC_CASISOLVER" = "NONE" ; then
+  CASISOLVER=NONE
+fi
+#CASISOLVER=NONE
+
+# Edit following 2 lines to build with MF2 Solver
+MF2SOLVER=NONE
+#MF2SOLVER=SERIAL
+#MF2SOLVER=MF2PARALLEL
+
+# Edit following lines to build with Intel(c) Multithreaded solver (PARDISO)
+#INTELSOLVER=NONE
+INTELSOLVER=PARDISO
+
+# Edit following lines to build with MUMPS
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ #MUMPSSOLVER=NONE
+ MUMPSSOLVER=MUMPS
+else
+ #MUMPSSOLVER=NONE
+ MUMPSSOLVER=MUMPS
+fi
+
+# Edit following 2 lines to build MARC dynamic shared library
+MARC_DLL=MARC_DLL
+MARC_DLL=NONE
+
+# always set VKISOLVER, CASISOLVER, BCSGPUSOLVER, and MARC_DLL to NONE for MD Nastran
+if test "$_OEM_NASTRAN" -ne 0
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ SOLVER2GPU=NONE
+ MARC_DLL=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ SOLVER2GPU=NONE
+fi
+
+#
+#  define Fortran and C compile syntax
+#
+if test "$VKISOLVER" = VKI
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DVKI"
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DCASI"
+fi
+
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMF2PARALLEL"
+fi
+if test "$MF2SOLVER" = MF2SERIAL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMF2SERIAL"
+fi
+
+if test "$INTELSOLVER" = PARDISO
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DPARDISO"
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMUMPS"
+fi
+
+
+if test "$MARC_DLL" = MARC_DLL
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DMARC_DLL"
+fi
+
+if test "$SOLVER2GPU" = GPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DSOLVER2GPU"
+fi
+
+LINK_OPT=
+DEBUG_OPT=
+C_DEBUG_OPT=
+
+#Uncomment following line to build Marc in debuggable mode
+MARCDEBUG=
+#MARCDEBUG="ON"
+
+if test "$MARCDEBUG" = "ON"
+then
+  LINK_OPT="-debug -traceback"
+  DEBUG_OPT="-debug -traceback"
+  C_DEBUG_OPT="-debug -traceback"
+fi
+
+
+MARCCHECK=
+#MARCCHECK="ON"
+if test "$MARCCHECK" = "ON"
+then
+  DEBUG_OPT="$DEBUG_OPT -fpe0 -fp-stack-check -check all -ftrapuv "
+  C_DEBUG_OPT="$C_DEBUG_OPT -fp-stack-check -check-uninit -Wformat -ftrapuv "
+fi
+
+MARCCODECOV=
+#MARCCODECOV="ON"
+
+MARCCODEPROF=
+#MARCCODEPROF="ON"
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+  I8FFLAGS=
+  I8DEFINES=
+  I8CDEFINES=
+else
+  I8FFLAGS="-i8"
+  I8DEFINES="-DI64"
+  I8CDEFINES="-U_DOUBLE -D_SINGLE"
+fi
+
+MTHREAD=OPENMP
+if test "$MARC_OPENMP" = "NONE" ; then
+  MTHREAD=NONE
+fi
+#MTHREAD=NONE
+if test "$_OEM_NASTRAN" -ne 0
+then
+MTHREAD=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ MTHREAD=NONE
+ CASISOLVER=NONE
+ VKISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ SOLVER2GPU=NONE
+ OPENSSL_LIB=
+ MARC_DLL=NONE
+ METISLIBS=
+fi
+
+OMP_COMPAT=NO
+OMP_COMPAT=YES
+if test "$MTHREAD" = "NONE"
+then
+OMP_COMPAT=NO
+fi
+
+CDEFINES=
+FDEFINES=
+
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CDEFINES="$CDEFINES -D_OEM_NASTRAN"
+  FDEFINES="$FDEFINES -D_OEM_NASTRAN"
+fi
+
+FDEFINES="$FDEFINES -D_IMPLICITNONE"
+
+if test "$_OEM_NASTRAN" -eq 0
+then
+  FDEFINES="$FDEFINES -DMKL -DOPENMP"
+fi
+
+if test "$OMP_COMPAT" = "YES"
+then
+  FDEFINES="$FDEFINES -DOMP_COMPAT"
+fi
+
+# -D_MSCMARC
+FDEFINES="$FDEFINES -D_MSCMARC $DEBUG_OPT $MARC_SIMUFACT"
+CDEFINES="$CDEFINES -D_MSCMARC $C_DEBUG_OPT $I8CDEFINES"
+
+if test "$AEM_DLL" -eq 1
+then
+ FDEFINES="$FDEFINES -D_AEMNL -DAAA"
+ CDEFINES="$CDEFINES -D_AEMNL -DAAA"
+fi
+
+CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS -I$LAPI_IMPORTS/common/include"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CINCL="$CINCL -I../../include"
+fi
+
+CC_OPT=
+if test "$MTHREAD" = "OPENMP"
+then
+  CC_OPT=" $CC_OPT -qopenmp"
+fi
+
+CC="icc -c $CC_OPT -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCLOW="icc -c $CC_OPT -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCHIGH="icc -c $CC_OPT -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+
+if test "$MARCDEBUG" = "ON"
+then
+  CC="icc -c $CC_OPT -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCLOW="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCHIGH="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+fi
+
+LOAD_CC="icc $CC_OPT -O1 -DLinux -DLINUX -DLinux_intel"
+CCT="$CC"
+CCTLOW="$CCLOW"
+CCTHIGH="$CCHIGH"
+
+#PROFILE="-Mprof=func"
+#PROFILE="-Mprof=lines"
+#PROFILE="-Mprof=func,mpi"
+PROFILE=
+#PROFILE="-init=snan,arrays -CB -traceback -fpe0 -fp-stack-check -check all -check uninit -ftrapuv"
+if test "$MARCCODECOV" = "ON"
+then
+PROFILE="-prof-gen=srcpos"
+fi
+if test "$MARCCODEPROF" = "ON"
+then
+PROFILE=" $PROFILE -pg"
+fi
+
+FORT_OPT="-c -assume byterecl -safe_cray_ptr -mp1 -WB -fp-model source"
+if test "$MTHREAD" = "OPENMP"
+then
+  FORT_OPT=" $FORT_OPT -qopenmp"
+  if test "$OMP_COMPAT" = "YES"
+  then
+    FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
+  fi
+else
+#  FORT_OPT=" $FORT_OPT -auto "
+  FORT_OPT=" $FORT_OPT -save -zero"
+fi
+if test "$MARCHDF_HDF" = "HDF"; then
+  FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
+fi
+
+FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+#  for compiling free form f90 files. high opt, integer(4)
+FORTF90="$FCOMP -c -O3"
+
+if test "$MARCDEBUG" = "ON"
+then
+  FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+fi
+
+FORTLOWT="$FORTLOW"
+FORTRANT="$FORTRAN"
+FORTHIGHT="$FORTHIGH"
+
+FORTRANMNF="$FCOMP -c $FDEFINES "
+CCMNF="icc -c -O1 -DLinux -DLINUX -DLinux_intel -Dport2egcs -I$MARC_SOURCE/marctoadams/mnf/include -D_LARGEFILE64_SOURCE"
+
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  LOAD="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+  LOADT="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+ fi
+# Uncomment the following lines to turn on the tracer and commnet out the next 5 lines
+# if test $MPITYPE = intelmpi
+# then
+#  INCLUDEMPI="-I$MPI_ROOT/include -I$VT_ROOT/include"
+#  LOAD="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+#  LOADT="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+# fi
+ if test $MPITYPE = intelmpi
+ then
+  LOAD="ifort $PROFILE $LINK_OPT -o "
+  LOADT="ifort $PROFILE $LINK_OPT -o "
+ fi
+else
+ LOAD="$FCOMP $LINK_OPT -o " 
+ LOADT="$FCOMP $LINK_OPT -o "
+fi
+
+if test "$MARC_DLL" = MARC_DLL
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+if test "$AEM_DLL" -eq 1
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+
+XLIBS="-L/usr/X11/lib -lX11 "
+
+#
+#  define archive and ranlib syntax
+#
+
+ARC="ar rvl"
+ARD="ar dvl"
+ARX="ar xl"
+RAN=""
+
+#
+#  choose which libraries you want to use ( e.g. blas )
+#
+
+if test "$VKISOLVER" = VKI
+then
+  VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
+else
+  VKISOLVERLIBS=
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  CASISOLVERLIBS="$CASILIB_DIR/libmarccasi.a $CASILIB_DIR/libcasi.a"
+else
+  CASISOLVERLIBS=
+fi
+
+MF2SOLVERLIBS=
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  MF2SOLVERLIBS="$MARC_LIB/mf2parallel/libseq.a     \
+                 $MARC_LIB/mf2parallel/libsym.a     \
+                 $MARC_LIB/mf2parallel/libmet.a     \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libnum.a     \
+                 $MARC_LIB/mf2parallel/libutl.a     \
+                 $MARC_LIB/mf2parallel/libr8.a      \
+                 $MARC_LIB/mf2parallel/libz.a       "
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
+  if test $MPITYPE = none
+  then
+   MUMPSSOLVERLIBS2=
+   echo hello > /dev/null
+  fi
+  if test $MPITYPE = intelmpi
+  then
+   MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_intelmpi.a"
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a "
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a "
+   fi
+  fi
+  if test $MPITYPE = hpmpi
+  then
+   MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_hpmpi.a"
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a"
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a"
+   fi
+  fi
+else
+  MUMPSSOLVERLIBS=
+  MUMPSSOLVERLIBS2=
+fi
+
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  BCSSOLVERLIBS="${MARC_LIB}/bcsgpulib.a "
+  MARCCUDALIBS1="-L${MARC_LIB}/cuda_dummy -lmarccuda "
+  MARCCUDALIBS2="-L${MARC_LIB}/cuda       -lmarccuda "
+  MARCCUDALIBS=$MARCCUDALIBS1
+else
+  BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
+fi
+
+SOLVER2LIBS=
+if test "$SOLVER2GPU" = GPU
+then
+  SOLVER2LIBS="-L$MARC_LIB/cuda_dummy -lsolver2gpu"
+fi
+
+if test "$AEM_DLL" -eq 1
+then
+  BCSSOLVERLIBS=
+fi
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a  -Wl,--start-group $MARC_MKL/libmkl_intel_lp64.a  $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+else
+ MKLLIB="$MARC_MKL/libmkl_scalapack_ilp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_ilp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+fi
+
+SECLIBS="-L$MARC_LIB -llapi"
+
+SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+  $MKLLIB -L$MARC_MKL -liomp5 \
+  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $HDF_LIBS $SOLVER2LIBS"
+
+SOLVERLIBS_DLL=${SOLVERLIBS}
+if test "$AEM_DLL" -eq 1
+then
+SOLVERLIBS_DLL="$MKLLIB -L$MARC_MKL -liomp5 $MARC_LIB/blas_src.a"
+fi
+MRCLIBS="$MARC_LIB/clib.a ${CASISOLVERLIBS}"
+MRCLIBSPAR="$MARC_LIB/clib.a"
+STUBS="$MARC_LIB/stubs.a "
+MNFLIBS="$MARC_LIB/libmnf.a"
+MDUSER="$MARC_LIB/md_user.a"
+if test "X$MARC_SIMUFACT" != "X"
+then
+ SFLIB="-L$SFMATDIR -lMBA_Grain"
+else
+ SFLIB=" "
+fi
+OPENMP="-qopenmp"
+
+if test "$AEM_DLL" -eq 1
+then
+ LOAD_DLL=$LOAD
+ OPENMP=
+ LIBMNF=
+ OPENSSL=NONE
+fi
+
+SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib"
+
+# Uncomment the following lines to turn on the trace and comment out the next 4 lines
+# if test $MPITYPE = intelmpi
+# then
+#  SYSLIBS="-L${VT_ROOT}/lib -lVT -ldwarf -lelf -lm -lpthread \
+#           -L${MPI_ROOT}/lib64 -lmpi -lmpiif -lmpigi -lrt"
+# fi
+if test $MPITYPE = intelmpi
+then
+ SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -shared-intel -cxxlib"
+fi
+
+
+SYSLIBSPAR=" "
+
+MARC_DLL_CODES="runmarc.f"
+
+
+BLAS_SRC="dzero.f icopy.f izero.f"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  if test "$MARC_INTEGER_SIZE" = "i4" ; then
+   BLAS_SRC="$BLAS_SRC dsctr.f zsctr.f dzasum.f daxpyi.f zaxpyi.f dgthr.f zgthr.f"
+  else
+   BLAS_SRC="ALL"
+  fi
+fi
+
+LOW_OPT_CODES="are163.f contro.f ndext.f omarc.f omarca.f omarcb.f omarcc.f \
+               omars.f fixbc.f triang.f  bet049.f norst3.f eldata.f \
+               elec*.f elct*.f fmeig.f oada00.f ogeig.f updtrbe2.f cycrota.f \
+               cordef.f ogpk.f ogtan.f eldam.f formrbe3.f \
+               inertie.f em_sso072.f cn_fol3d_qpatch6.f cosim_begin.f"
+if test "$MARC_INTEGER_SIZE" = "i8" ; then
+  LOW_OPT_CODES="$LOW_OPT_CODES bbcseg.f"
+fi
+
+HIGH_OPT_CODES="dpsmsa1.f  dpsmsa2.f  dpsmsa3.f   dpsmsa4.f  dpsmsa5.f  dpsmsa6.f \
+                dpsmsa7.f  dpsmsa8.f  dpsmsa9.f  dpsmsa10.f dpsmsa11.f dpsmsa12.f \
+               dpsmsa13.f dpsmsa14.f dpsmsa15.f  dpsmsa16.f dpsmsah.f tpsmsah.f cn_qsort4_11.f \
+                prei11.f prei12.f prei31.f prei32.f prei41.f prei42.f prei61.f prei62.f \
+                prei1n.f prei2n.f cgfullnts1.f cgfullnts2.f cg1n.f cg2n.f cg3n.f \
+                cg4n.f cg5n.f cg6n.f cgnn.f sortab.f sortab1.f triann1.f preinv_nts.f \
+                cn_sur_patchl.f cn_quad_3e.f"
+
+
+
+MAXNUM=1000000

installation/mods_MarcMentat/2020/Mentat_bin/edit_window

@@ -0,0 +1,5 @@
+#!/bin/sh
+# This script opens a window running an editor.
+# The command to invoke the editor is specified during DAMASK installation
+
+%EDITOR% $*

installation/mods_MarcMentat/2020/Mentat_bin/edit_window.original

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

installation/mods_MarcMentat/2020/Mentat_bin/kill1.original

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

installation/mods_MarcMentat/2020/Mentat_bin/kill4

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

installation/mods_MarcMentat/2020/Mentat_bin/kill5

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

installation/mods_MarcMentat/2020/Mentat_bin/kill6

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

installation/mods_MarcMentat/2020/Mentat_bin/submit1.original

@@ -0,0 +1,189 @@
+#!/bin/sh
+#
+# The exit status of this script is read by Mentat.
+# Normal exit status is 0.
+#
+
+DIR=/tmp/msc/marc2020
+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
+copy_datfile="-ci $4"
+copy_postfile="-cr $5"
+scr_dir=$6
+dcoup=$7
+assem_recov_nthread=$8
+nthread=$9
+shift 9       # cannot use $10, $11, ...
+nsolver=$1
+mode=$2
+gpu=$3
+
+if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+  slv="-iam sfm"
+fi
+if [ "$slv" == "marc" ]; then
+  slv=""
+fi
+if [ "$slv" == "datfit" ]; then
+  slv="-iam datfit"
+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="-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_marc" $slv -j $job -v n -b y $nprocds $nprocd \
+                        $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                        $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                        $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+sleep 1
+exit 0

installation/mods_MarcMentat/2020/Mentat_bin/submit4

@@ -0,0 +1,191 @@
+#!/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
+copy_datfile="-ci $4"
+copy_postfile="-cr $5"
+scr_dir=$6
+dcoup=$7
+assem_recov_nthread=$8
+nthread=$9
+shift 9       # cannot use $10, $11, ...
+nsolver=$1
+mode=$2
+gpu=$3
+
+if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+  slv="-iam sfm"
+fi
+if [ "$slv" = "marc" ]; then
+  slv=""
+fi
+if [ "$slv" = "datfit" ]; then
+  slv="-iam datfit"
+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_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                        $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                        $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                        $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+sleep 1
+exit 0

installation/mods_MarcMentat/2020/Mentat_bin/submit5

@@ -0,0 +1,191 @@
+#!/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
+copy_datfile="-ci $4"
+copy_postfile="-cr $5"
+scr_dir=$6
+dcoup=$7
+assem_recov_nthread=$8
+nthread=$9
+shift 9       # cannot use $10, $11, ...
+nsolver=$1
+mode=$2
+gpu=$3
+
+if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+  slv="-iam sfm"
+fi
+if [ "$slv" = "marc" ]; then
+  slv=""
+fi
+if [ "$slv" = "datfit" ]; then
+  slv="-iam datfit"
+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_mp" $slv -j $job -v n -b y $nprocds $nprocd \
+                        $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                        $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                        $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+sleep 1
+exit 0

installation/mods_MarcMentat/2020/Mentat_bin/submit6

@@ -0,0 +1,191 @@
+#!/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
+copy_datfile="-ci $4"
+copy_postfile="-cr $5"
+scr_dir=$6
+dcoup=$7
+assem_recov_nthread=$8
+nthread=$9
+shift 9       # cannot use $10, $11, ...
+nsolver=$1
+mode=$2
+gpu=$3
+
+if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+  slv="-iam sfm"
+fi
+if [ "$slv" = "marc" ]; then
+  slv=""
+fi
+if [ "$slv" = "datfit" ]; then
+  slv="-iam datfit"
+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_lmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                        $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                        $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                        $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+sleep 1
+exit 0

installation/mods_MarcMentat/apply_DAMASK_modifications.py

@@ -8,6 +8,8 @@ from pathlib import Path
 import damask
 
 marc_version = float(damask.environment.options['MARC_VERSION'])
+if int(marc_version) == marc_version:
+    marc_version = int(marc_version)
 msc_root     = Path(damask.environment.options['MSC_ROOT'])
 damask_root  = damask.environment.root_dir
 
@@ -21,8 +23,8 @@ parser.add_argument('--editor', dest='editor', metavar='string', default='vi',
 def copy_and_replace(in_file,dst):
     with open(in_file) as f:
         content = f.read()
-    content = content.replace('%INSTALLDIR%',str(damask_root/'bin'))
+    content = content.replace('%INSTALLDIR%',msc_root)
-    content = content.replace('%VERSION%',str(marc_version).replace('.0',''))
+    content = content.replace('%VERSION%',str(marc_version))
     content = content.replace('%EDITOR%', parser.parse_args().editor)
     with open(dst/Path(in_file).name,'w') as f:
         f.write(content)

processing/post/DADF5_postResults.py

@@ -39,21 +39,21 @@ for filename in options.filenames:
     N_digits = 5 # hack to keep test intact
     for inc in damask.util.show_progress(results.iterate('increments'),len(results.increments)):
         table = damask.Table(np.ones(np.product(results.grid),dtype=int)*int(inc[3:]),{'inc':(1,)})
-        table.add('pos',coords.reshape(-1,3))
+        table = table.add('pos',coords.reshape(-1,3))
 
         results.pick('materialpoints',False)
         results.pick('constituents',  True)
         for label in options.con:
             x = results.get_dataset_location(label)
             if len(x) != 0:
-                table.add(label,results.read_dataset(x,0,plain=True).reshape(results.grid.prod(),-1))
+                table = table.add(label,results.read_dataset(x,0,plain=True).reshape(results.grid.prod(),-1))
 
         results.pick('constituents',  False)
         results.pick('materialpoints',True)
         for label in options.mat:
             x = results.get_dataset_location(label)
             if len(x) != 0:
-                table.add(label,results.read_dataset(x,0,plain=True).reshape(results.grid.prod(),-1))
+                table = table.add(label,results.read_dataset(x,0,plain=True).reshape(results.grid.prod(),-1))
 
         dirname  = os.path.abspath(os.path.join(os.path.dirname(filename),options.dir))
         if not os.path.isdir(dirname):

processing/post/addCompatibilityMismatch.py

@@ -181,14 +181,14 @@ for name in filenames:
   if options.shape:
     centers = damask.grid_filters.cell_coord(size,F)
     shapeMismatch = shapeMismatch(size,F,nodes,centers)
-    table.add('shapeMismatch(({}))'.format(options.defgrad),
+    table = table.add('shapeMismatch(({}))'.format(options.defgrad),
-              shapeMismatch.reshape(-1,1,order='F'),
+                      shapeMismatch.reshape(-1,1,order='F'),
-              scriptID+' '+' '.join(sys.argv[1:]))
+                      scriptID+' '+' '.join(sys.argv[1:]))
 
   if options.volume:
     volumeMismatch = volumeMismatch(size,F,nodes)
-    table.add('volMismatch(({}))'.format(options.defgrad),
+    table = table.add('volMismatch(({}))'.format(options.defgrad),
-              volumeMismatch.reshape(-1,1,order='F'),
+                      volumeMismatch.reshape(-1,1,order='F'),
-              scriptID+' '+' '.join(sys.argv[1:]))
+                      scriptID+' '+' '.join(sys.argv[1:]))
 
   table.to_file(sys.stdout if name is None else name)

processing/post/addCurl.py

@@ -51,8 +51,8 @@ for name in filenames:
         shape = (3,) if np.prod(field.shape)//np.prod(grid) == 3 else (3,3)                         # vector or tensor
         field = field.reshape(tuple(grid)+(-1,),order='F').reshape(tuple(grid)+shape)
         curl  = damask.grid_filters.curl(size,field)
-        table.add('curlFFT({})'.format(label),
+        table = table.add('curlFFT({})'.format(label),
-                  curl.reshape(tuple(grid)+(-1,)).reshape(-1,np.prod(shape),order='F'),
+                          curl.reshape(tuple(grid)+(-1,)).reshape(-1,np.prod(shape),order='F'),
-                  scriptID+' '+' '.join(sys.argv[1:]))
+                          scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_file(sys.stdout if name is None else name)

processing/post/addDerivative.py

@@ -67,8 +67,8 @@ for name in filenames:
 
     table = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
     for label in options.labels:
-        table.add('d({})/d({})'.format(label,options.coordinates),
+        table = table.add('d({})/d({})'.format(label,options.coordinates),
-                  derivative(table.get(options.coordinates),table.get(label)),
+                          derivative(table.get(options.coordinates),table.get(label)),
-                  scriptID+' '+' '.join(sys.argv[1:]))
+                          scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_file(sys.stdout if name is None else name)

processing/post/addDisplacement.py

@@ -53,19 +53,19 @@ for name in filenames:
     F = table.get(options.f).reshape(tuple(grid)+(-1,),order='F').reshape(tuple(grid)+(3,3))
     if options.nodal:
         table = damask.Table(damask.grid_filters.node_coord0(grid,size).reshape(-1,3,order='F'),
-                             {'pos':(3,)})
+                     {'pos':(3,)})\
-        table.add('avg({}).{}'.format(options.f,options.pos),
+              .add('avg({}).{}'.format(options.f,options.pos),
-                  damask.grid_filters.node_displacement_avg(size,F).reshape(-1,3,order='F'),
+                   damask.grid_filters.node_displacement_avg(size,F).reshape(-1,3,order='F'),
-                  scriptID+' '+' '.join(sys.argv[1:]))
+                   scriptID+' '+' '.join(sys.argv[1:]))\
-        table.add('fluct({}).{}'.format(options.f,options.pos),
+              .add('fluct({}).{}'.format(options.f,options.pos),
-                  damask.grid_filters.node_displacement_fluct(size,F).reshape(-1,3,order='F'),
+                   damask.grid_filters.node_displacement_fluct(size,F).reshape(-1,3,order='F'),
-                  scriptID+' '+' '.join(sys.argv[1:]))
+                    scriptID+' '+' '.join(sys.argv[1:]))
         table.to_file(sys.stdout if name is None else os.path.splitext(name)[0]+'_nodal.txt')
     else:
-        table.add('avg({}).{}'.format(options.f,options.pos),
+        table = table.add('avg({}).{}'.format(options.f,options.pos),
                   damask.grid_filters.cell_displacement_avg(size,F).reshape(-1,3,order='F'),
-                  scriptID+' '+' '.join(sys.argv[1:]))
+                  scriptID+' '+' '.join(sys.argv[1:]))\
-        table.add('fluct({}).{}'.format(options.f,options.pos),
+             .add('fluct({}).{}'.format(options.f,options.pos),
                   damask.grid_filters.cell_displacement_fluct(size,F).reshape(-1,3,order='F'),
                   scriptID+' '+' '.join(sys.argv[1:]))
         table.to_file(sys.stdout if name is None else name)

processing/post/addDivergence.py

@@ -51,8 +51,8 @@ for name in filenames:
         shape = (3,) if np.prod(field.shape)//np.prod(grid) == 3 else (3,3)                         # vector or tensor
         field = field.reshape(tuple(grid)+(-1,),order='F').reshape(tuple(grid)+shape)
         div   = damask.grid_filters.divergence(size,field)
-        table.add('divFFT({})'.format(label),
+        table = table.add('divFFT({})'.format(label),
-                  div.reshape(tuple(grid)+(-1,)).reshape(-1,np.prod(shape)//3,order='F'),
+                          div.reshape(tuple(grid)+(-1,)).reshape(-1,np.prod(shape)//3,order='F'),
-                  scriptID+' '+' '.join(sys.argv[1:]))
+                          scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_file(sys.stdout if name is None else name)

processing/post/addEuclideanDistance.py

@@ -180,8 +180,8 @@ for name in filenames:
 
 
     for i,feature in enumerate(feature_list):
-        table.add('ED_{}({})'.format(features[feature]['names'][0],options.id),
+        table = table.add('ED_{}({})'.format(features[feature]['names'][0],options.id),
-                  distance[i,:],
+                          distance[i,:],
-                  scriptID+' '+' '.join(sys.argv[1:]))
+                          scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_file(sys.stdout if name is None else name)

processing/post/addGaussian.py

@@ -67,10 +67,10 @@ for name in filenames:
     damask.grid_filters.coord0_check(table.get(options.pos))
 
     for label in options.labels:
-        table.add('Gauss{}({})'.format(options.sigma,label),
+        table = table.add('Gauss{}({})'.format(options.sigma,label),
-                  ndimage.filters.gaussian_filter(table.get(label).reshape(-1),
+                          ndimage.filters.gaussian_filter(table.get(label).reshape(-1),
-                                                  options.sigma,options.order,
+                                                          options.sigma,options.order,
-                                                  mode = 'wrap' if options.periodic else 'nearest'),
+                                                          mode = 'wrap' if options.periodic else 'nearest'),
-                  scriptID+' '+' '.join(sys.argv[1:]))
+                          scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_file(sys.stdout if name is None else name)

processing/post/addGradient.py

@@ -51,8 +51,8 @@ for name in filenames:
         shape = (1,) if np.prod(field.shape)//np.prod(grid) == 1 else (3,)                          # scalar or vector
         field = field.reshape(tuple(grid)+(-1,),order='F')
         grad  = damask.grid_filters.gradient(size,field)
-        table.add('gradFFT({})'.format(label),
+        table = table.add('gradFFT({})'.format(label),
-                  grad.reshape(tuple(grid)+(-1,)).reshape(-1,np.prod(shape)*3,order='F'),
+                          grad.reshape(tuple(grid)+(-1,)).reshape(-1,np.prod(shape)*3,order='F'),
-                  scriptID+' '+' '.join(sys.argv[1:]))
+                          scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_file(sys.stdout if name is None else name)

processing/post/addIndexed.py

@@ -1,64 +0,0 @@
-#!/usr/bin/env python3
-
-import os
-import sys
-from io import StringIO
-from optparse import OptionParser
-
-import numpy as np
-
-import damask
-
-
-scriptName = os.path.splitext(os.path.basename(__file__))[0]
-scriptID   = ' '.join([scriptName,damask.version])
-
-# --------------------------------------------------------------------
-#                                MAIN
-# --------------------------------------------------------------------
-
-parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
-Add data in column(s) of mapped ASCIItable selected from the row indexed by the value in a mapping column.
-Row numbers start at 1.
-
-""", version = scriptID)
-
-parser.add_option('--index',
-                  dest = 'index',
-                  type = 'string', metavar = 'string',
-                  help = 'column label containing row index')
-parser.add_option('-o','--offset',
-                  dest = 'offset',
-                  type = 'int', metavar = 'int',
-                  help = 'constant offset for index column value [%default]')
-parser.add_option('-l','--label',
-                  dest = 'label',
-                  action = 'extend', metavar = '<string LIST>',
-                  help = 'column label(s) to be appended')
-parser.add_option('-a','--asciitable',
-                  dest = 'asciitable',
-                  type = 'string', metavar = 'string',
-                  help = 'indexed ASCIItable')
-
-parser.set_defaults(offset = 0,
-                   )
-
-(options,filenames) = parser.parse_args()
-if filenames == []: filenames = [None]
-
-if options.label is None:
-  parser.error('no data columns specified.')
-if options.index is None:
-  parser.error('no index column given.')
-
-for name in filenames:
-    damask.util.report(scriptName,name)
-
-    table        = damask.Table.from_ASCII(StringIO(''.join(sys.stdin.read())) if name is None else name)
-    indexedTable = damask.Table.from_ASCII(options.asciitable)
-    idx = np.reshape(table.get(options.index).astype(int) + options.offset,(-1))-1
-
-    for data in options.label:
-        table.add(data+'_addIndexed',indexedTable.get(data)[idx],scriptID+' '+' '.join(sys.argv[1:]))
-
-    table.to_file(sys.stdout if name is None else name)

processing/post/addLinked.py

@@ -1,118 +0,0 @@
-#!/usr/bin/env python3
-
-import os
-import sys
-from optparse import OptionParser
-
-import numpy as np
-
-import damask
-
-
-scriptName = os.path.splitext(os.path.basename(__file__))[0]
-scriptID   = ' '.join([scriptName,damask.version])
-
-# --------------------------------------------------------------------
-#                                MAIN
-# --------------------------------------------------------------------
-
-parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
-Add data of selected column(s) from (first) row of linked ASCIItable that shares the linking column value.
-
-""", version = scriptID)
-
-parser.add_option('--link',
-                  dest = 'link', nargs = 2,
-                  type = 'string', metavar = 'string string',
-                  help = 'column labels of table and linked table containing linking values')
-parser.add_option('-l','--label',
-                  dest = 'label',
-                  action = 'extend', metavar = '<string LIST>',
-                  help = 'column label(s) to add from linked ASCIItable')
-parser.add_option('-a','--asciitable',
-                  dest = 'asciitable',
-                  type = 'string', metavar = 'string',
-                  help = 'linked ASCIItable')
-
-parser.set_defaults()
-
-(options,filenames) = parser.parse_args()
-
-if options.label is None:
-  parser.error('no data columns specified.')
-if options.link is None:
-  parser.error('no linking columns given.')
-
-# -------------------------------------- process linked ASCIItable --------------------------------
-
-if options.asciitable is not None and os.path.isfile(options.asciitable):
-
-  linkedTable = damask.ASCIItable(name = options.asciitable, readonly = True) 
-  linkedTable.head_read()                                                                           # read ASCII header info of linked table
-  linkDim = linkedTable.label_dimension(options.link[1])                                            # dimension of linking column
-
-  missing_labels = linkedTable.data_readArray([options.link[1]]+options.label)                      # try reading linked ASCII table
-  linkedTable.close()                                                                               # close linked ASCII table
-
-  if len(missing_labels) > 0:
-    damask.util.croak('column{} {} not found...'.format('s' if len(missing_labels) > 1 else '',', '.join(missing_labels)))
-  if len(missing_labels) >= len(options.label):
-    damask.util.croak('aborting...')
-    sys.exit()
-
-  index = linkedTable.data[:,:linkDim]
-  data  = linkedTable.data[:,linkDim:]
-else:
-  parser.error('no linked ASCIItable given.')
-
-# --- loop over input files -----------------------------------------------------------------------
-
-if filenames == []: filenames = [None]
-
-for name in filenames:
-  try:
-    table = damask.ASCIItable(name = name)
-  except IOError:
-    continue
-  damask.util.report(scriptName,"{} {} <== {} {}".format(name,damask.util.deemph('@ '+options.link[0]),
-                                                         options.asciitable,damask.util.deemph('@ '+options.link[1])))
-
-# ------------------------------------------ read header ------------------------------------------
-
-  table.head_read()
-
-# ------------------------------------------ sanity checks ----------------------------------------
-
-  errors = []
-
-  myLink    = table.label_index    (options.link[0])  
-  myLinkDim = table.label_dimension(options.link[0])  
-  if myLink <  0:          errors.append('linking column {} not found.'.format(options.link[0]))
-  if myLinkDim != linkDim: errors.append('dimension mismatch for column {}.'.format(options.link[0]))
-
-  if errors != []:
-    damask.util.croak(errors)
-    table.close(dismiss = True)
-    continue
-
-# ------------------------------------------ assemble header --------------------------------------
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.labels_append(linkedTable.labels(raw = True)[linkDim:])                                     # extend with new labels (except for linked column)
-  
-  table.head_write()
-
-# ------------------------------------------ process data ------------------------------------------
-
-  outputAlive = True
-  while outputAlive and table.data_read():                                                          # read next data line of ASCII table
-    try:
-      table.data_append(data[np.argwhere(np.all((list(map(float,table.data[myLink:myLink+myLinkDim])) - index)==0,
-                                                 axis=1))[0]])                                      # add data of first matching line
-    except IndexError:
-      table.data_append(np.nan*np.ones_like(data[0]))                                               # or add NaNs
-    outputAlive = table.data_write()                                                                # output processed line
-
-# ------------------------------------------ output finalization -----------------------------------  
-
-  table.close()                                                                                     # close ASCII tables

processing/post/addOrientations.py

@@ -137,14 +137,14 @@ for name in filenames:
 
 
     if 'rodrigues' in options.output:
-        table.add('ro({})'.format(label),o.as_Rodrigues(),                scriptID+' '+' '.join(sys.argv[1:]))
+        table = table.add('ro({})'.format(label),o.as_Rodrigues(),                scriptID+' '+' '.join(sys.argv[1:]))
     if 'eulers' in options.output:
-        table.add('eu({})'.format(label),o.as_Eulers(options.degrees),    scriptID+' '+' '.join(sys.argv[1:]))
+        table = table.add('eu({})'.format(label),o.as_Eulers(options.degrees),    scriptID+' '+' '.join(sys.argv[1:]))
     if 'quaternion' in options.output:
-        table.add('qu({})'.format(label),o.as_quaternion(),               scriptID+' '+' '.join(sys.argv[1:]))
+        table = table.add('qu({})'.format(label),o.as_quaternion(),               scriptID+' '+' '.join(sys.argv[1:]))
     if 'matrix' in options.output:
-        table.add('om({})'.format(label),o.as_matrix(),                   scriptID+' '+' '.join(sys.argv[1:]))
+        table = table.add('om({})'.format(label),o.as_matrix(),                   scriptID+' '+' '.join(sys.argv[1:]))
     if 'axisangle' in options.output:
-        table.add('om({})'.format(label),o.as_axisangle(options.degrees), scriptID+' '+' '.join(sys.argv[1:]))
+        table = table.add('om({})'.format(label),o.as_axisangle(options.degrees), scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_file(sys.stdout if name is None else name)

processing/post/addSchmidfactors.py

@@ -187,6 +187,6 @@ for name in filenames:
                np.einsum('ijk,ik->ij',slip_normal,   (o@normal)))
 
     for i,label in enumerate(labels):
-        table.add(label,S[:,i],scriptID+' '+' '.join(sys.argv[1:]))
+        table = table.add(label,S[:,i],scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_file(sys.stdout if name is None else name)

processing/post/groupTable.py

@@ -1,142 +0,0 @@
-#!/usr/bin/env python3
-
-import os
-import sys
-from optparse import OptionParser, OptionGroup
-import math                                                                                         # noqa
-
-import numpy as np
-
-import damask
-
-
-def periodicAverage(coords, limits):
-  """Centroid in periodic domain, see https://en.wikipedia.org/wiki/Center_of_mass#Systems_with_periodic_boundary_conditions."""
-  theta     = 2.0*np.pi * (coords - limits[0])/(limits[1] - limits[0])
-  theta_avg = np.pi + np.arctan2(-np.sin(theta).mean(axis=0), -np.cos(theta).mean(axis=0))
-  return limits[0] + theta_avg * (limits[1] - limits[0])/2.0/np.pi
-
-
-scriptName = os.path.splitext(os.path.basename(__file__))[0]
-scriptID   = ' '.join([scriptName,damask.version])
-
-# --------------------------------------------------------------------
-#                                MAIN
-# --------------------------------------------------------------------
-
-parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
-Apply a user-specified function to condense into a single row all those rows for which columns 'label' have identical values.
-Output table will contain as many rows as there are different (unique) values in the grouping column(s).
-Periodic domain averaging of coordinate values is supported.
-
-Examples:
-For grain averaged values, replace all rows of particular 'texture' with a single row containing their average.
-{name} --label texture --function np.average data.txt
-""".format(name = scriptName), version = scriptID)
-
-parser.add_option('-l','--label',
-                  dest = 'label',
-                  action = 'extend', metavar = '<string LIST>',
-                  help = 'column label(s) for grouping rows')
-parser.add_option('-f','--function',
-                  dest = 'function',
-                  type = 'string', metavar = 'string',
-                  help = 'mapping function [%default]')
-parser.add_option('-a','--all',
-                  dest = 'all',
-                  action = 'store_true',
-                  help = 'apply mapping function also to grouping column(s)')
-                  
-group = OptionGroup(parser, "periodic averaging", "")
-
-group.add_option ('-p','--periodic',
-                  dest   = 'periodic',
-                  action = 'extend', metavar = '<string LIST>',
-                  help   = 'coordinate label(s) to average across periodic domain')
-group.add_option ('--limits',
-                  dest = 'boundary',
-                  type = 'float', metavar = 'float float', nargs = 2,
-                  help = 'min and max of periodic domain %default')
-
-parser.add_option_group(group)
-
-parser.set_defaults(function = 'np.average',
-                    all      = False,
-                    label    = [],
-                    boundary = [0.0, 1.0])
-
-(options,filenames) = parser.parse_args()
-
-funcModule,funcName = options.function.split('.')
-
-try:
-  mapFunction = getattr(locals().get(funcModule) or 
-                        globals().get(funcModule) or
-                        __import__(funcModule), 
-                        funcName)
-except Exception:
-  mapFunction = None
-
-if options.label is []:
-  parser.error('no grouping column specified.')
-if not hasattr(mapFunction,'__call__'):
-  parser.error('function "{}" is not callable.'.format(options.function))
-
-
-# --- loop over input files -------------------------------------------------------------------------
-
-if filenames == []: filenames = [None]
-
-for name in filenames:
-  try:
-    table = damask.ASCIItable(name = name)
-  except IOError:
-    continue
-  damask.util.report(scriptName,name)
-
-# ------------------------------------------ sanity checks ---------------------------------------  
-
-  remarks = []
-  errors = []
-
-  table.head_read()
-  grpColumns = table.label_index(options.label)[::-1]
-  grpColumns = grpColumns[np.where(grpColumns>=0)]
-
-  if len(grpColumns) == 0:  errors.append('no valid grouping column present.')
-
-  if remarks != []: damask.util.croak(remarks)
-  if errors != []:
-    damask.util.croak(errors)
-    table.close(dismiss=True)
-    continue
-
-# ------------------------------------------ assemble info ---------------------------------------  
-
-  table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
-  table.head_write()
-
-# ------------------------------------------ process data -------------------------------- 
-
-  table.data_readArray()
-  indexrange = table.label_indexrange(options.periodic) if options.periodic is not None else []
-  rows,cols  = table.data.shape
-
-  table.data = table.data[np.lexsort(table.data[:,grpColumns].T)]                                   # sort data by grpColumn(s)
-  values,index = np.unique(table.data[:,grpColumns], axis=0, return_index=True)                     # unique grpColumn values and their positions
-  index = sorted(np.append(index,rows))                                                             # add termination position
-  grpTable = np.empty((len(values), cols))                                                          # initialize output
-  
-  for i in range(len(values)):                                                                      # iterate over groups (unique values in grpColumn)
-    grpTable[i] = np.apply_along_axis(mapFunction,0,table.data[index[i]:index[i+1]])                # apply (general) mapping function
-    grpTable[i,indexrange] = \
-      periodicAverage(table.data[index[i]:index[i+1],indexrange],options.boundary)                  # apply periodicAverage mapping function
-
-    if not options.all: grpTable[i,grpColumns] = table.data[index[i],grpColumns]                    # restore grouping column value
-  
-  table.data = grpTable
-
-# ------------------------------------------ output result -------------------------------  
-
-  table.data_writeArray()
-  table.close()                                                                                     # close ASCII table

processing/post/permuteData.py

@@ -56,6 +56,6 @@ for name in filenames:
         data = table.get(label)
         uniques,inverse  = np.unique(data,return_inverse=True,axis=0) if options.unique else (data,np.arange(len(data)))
         rng.shuffle(uniques)
-        table.set(label,uniques[inverse], scriptID+' '+' '.join(sys.argv[1:]))
+        table = table.set(label,uniques[inverse], scriptID+' '+' '.join(sys.argv[1:]))
 
     table.to_file(sys.stdout if name is None else name)

processing/pre/seeds_fromGeom.py

@@ -64,6 +64,5 @@ for name in filenames:
                 'homogenization\t{}'.format(geom.homogenization)]
 
     table = damask.Table(seeds[mask],{'pos':(3,)},comments)
-    table.add('microstructure',microstructure[mask])
+    table = table.add('microstructure',microstructure[mask])
-    table.to_file(sys.stdout if name is None else \
+    table.to_file(sys.stdout if name is None else os.path.splitext(name)[0]+'.seeds')
-                  os.path.splitext(name)[0]+'.seeds')

processing/pre/seeds_fromRandom.py

@@ -155,11 +155,11 @@ for name in filenames:
                ]
 
     table = damask.Table(np.hstack((seeds,eulers)),{'pos':(3,),'euler':(3,)},comments)
-    table.add('microstructure',np.arange(options.microstructure,options.microstructure + options.N,dtype=int))
+    table = table.add('microstructure',np.arange(options.microstructure,options.microstructure + options.N,dtype=int))
 
     if options.weights:
         weights = np.random.uniform(low = 0, high = options.max, size = options.N) if options.max > 0.0 \
              else np.random.normal(loc = options.mean, scale = options.sigma, size = options.N)
-        table.add('weight',weights)
+        table = table.add('weight',weights)
 
     table.to_file(sys.stdout if name is None else name)

python/damask/_rotation.py

@@ -434,10 +434,11 @@ class Rotation:
 
         if P == 1:    ax[...,0:3] *= -1
         if degrees:   ax[...,  3]  = np.radians(ax[...,3])
-        if normalize: ax[...,0:3] /= np.linalg.norm(ax[...,0:3],axis=-1)
+        if normalize: ax[...,0:3] /= np.linalg.norm(ax[...,0:3],axis=-1,keepdims=True)
         if np.any(ax[...,3] < 0.0) or np.any(ax[...,3] > np.pi):
             raise ValueError('Axis angle rotation angle outside of [0..π].')
         if not np.all(np.isclose(np.linalg.norm(ax[...,0:3],axis=-1), 1.0)):
+            print(np.linalg.norm(ax[...,0:3],axis=-1))
             raise ValueError('Axis angle rotation axis is not of unit length.')
 
         return Rotation(Rotation._ax2qu(ax))
@@ -516,7 +517,7 @@ class Rotation:
             raise ValueError('P ∉ {-1,1}')
 
         if P == 1:    ro[...,0:3] *= -1
-        if normalize: ro[...,0:3] /= np.linalg.norm(ro[...,0:3],axis=-1)
+        if normalize: ro[...,0:3] /= np.linalg.norm(ro[...,0:3],axis=-1,keepdims=True)
         if np.any(ro[...,3] < 0.0):
             raise ValueError('Rodrigues vector rotation angle not positive.')
         if not np.all(np.isclose(np.linalg.norm(ro[...,0:3],axis=-1), 1.0)):
@@ -613,13 +614,29 @@ class Rotation:
         return Rotation.from_quaternion(np.real(vec.T[eig.argmax()]),accept_homomorph = True)
 
     @staticmethod
-    def from_random(shape=None):
+    def from_random(shape=None,seed=None):
+        """
+        Draw random rotation.
+
+        Rotations are uniformly distributed.
+
+        Parameters
+        ----------
+        shape : tuple of ints, optional
+            Shape of the sample. Defaults to None which gives a
+            single rotation
+        seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
+            A seed to initialize the BitGenerator. Defaults to None.
+            If None, then fresh, unpredictable entropy will be pulled from the OS.
+
+        """
+        rng = np.random.default_rng(seed)
         if shape is None:
-            r = np.random.random(3)
+            r = rng.random(3)
         elif hasattr(shape, '__iter__'):
-            r = np.random.random(tuple(shape)+(3,))
+            r = rng.random(tuple(shape)+(3,))
         else:
-            r = np.random.rand(shape,3)
+            r = rng.random((shape,3))
 
         A = np.sqrt(r[...,2])
         B = np.sqrt(1.0-r[...,2])
@@ -636,6 +653,84 @@ class Rotation:
     asAxisAngle    = as_axis_angle
     __mul__        = __matmul__
 
+
+    @staticmethod
+    def from_spherical_component(center,sigma,N=500,degrees=True,seed=None):
+        """
+        Calculate set of rotations with Gaussian distribution around center.
+
+        Parameters
+        ----------
+        center : Rotation
+            Central Rotation.
+        sigma : float
+            Standard deviation of (Gaussian) misorientation distribution.
+        N : int, optional
+            Number of samples, defaults to 500.
+        degrees : boolean, optional
+            sigma is given in degrees.
+        seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
+            A seed to initialize the BitGenerator. Defaults to None, i.e. unpredictable entropy
+            will be pulled from the OS.
+
+        """
+        rng = np.random.default_rng(seed)
+        sigma = np.radians(sigma) if degrees else sigma
+        u,Theta  = (rng.random((N,2)) * 2.0 * np.array([1,np.pi]) - np.array([1.0, 0])).T
+        omega = abs(rng.normal(scale=sigma,size=N))
+        p = np.column_stack([np.sqrt(1-u**2)*np.cos(Theta),
+                             np.sqrt(1-u**2)*np.sin(Theta),
+                             u, omega])
+
+        return  Rotation.from_axis_angle(p) @ center
+
+
+    @staticmethod
+    def from_fiber_component(alpha,beta,sigma=0.0,N=500,degrees=True,seed=None):
+        """
+        Calculate set of rotations with Gaussian distribution around direction.
+
+        Parameters
+        ----------
+        alpha : numpy.ndarray of size 2
+            Polar coordinates (phi from x,theta from z) of fiber direction in crystal frame.
+        beta : numpy.ndarray of size 2
+            Polar coordinates (phi from x,theta from z) of fiber direction in sample frame.
+        sigma : float, optional
+            Standard deviation of (Gaussian) misorientation distribution.
+            Defaults to 0.
+        N : int, optional
+            Number of samples, defaults to 500.
+        degrees : boolean, optional
+            sigma, alpha, and beta are given in degrees.
+        seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
+            A seed to initialize the BitGenerator. Defaults to None, i.e. unpredictable entropy
+            will be pulled from the OS.
+
+        """
+        rng = np.random.default_rng(seed)
+        sigma_,alpha_,beta_ = map(np.radians,(sigma,alpha,beta)) if degrees else (sigma,alpha,beta)
+
+        d_cr  = np.array([np.sin(alpha_[0])*np.cos(alpha_[1]), np.sin(alpha_[0])*np.sin(alpha_[1]), np.cos(alpha_[0])])
+        d_lab = np.array([np.sin( beta_[0])*np.cos( beta_[1]), np.sin( beta_[0])*np.sin( beta_[1]), np.cos( beta_[0])])
+        ax_align = np.append(np.cross(d_lab,d_cr), np.arccos(np.dot(d_lab,d_cr)))
+        if np.isclose(ax_align[3],0.0): ax_align[:3] = np.array([1,0,0])
+        R_align  = Rotation.from_axis_angle(ax_align if ax_align[3] > 0.0 else -ax_align,normalize=True) # rotate fiber axis from sample to crystal frame
+
+        u,Theta  = (rng.random((N,2)) * 2.0 * np.array([1,np.pi]) - np.array([1.0, 0])).T
+        omega  = abs(rng.normal(scale=sigma_,size=N))
+        p = np.column_stack([np.sqrt(1-u**2)*np.cos(Theta),
+                             np.sqrt(1-u**2)*np.sin(Theta),
+                             u, omega])
+        p[:,:3] = np.einsum('ij,...j',np.eye(3)-np.outer(d_lab,d_lab),p[:,:3])                      # remove component along fiber axis
+        f = np.column_stack((np.broadcast_to(d_lab,(N,3)),rng.random(N)*np.pi))
+        f[::2,:3] *= -1                                                                             # flip half the rotation axes to negative sense
+
+        return R_align.broadcast_to(N) \
+             @ Rotation.from_axis_angle(p,normalize=True) \
+             @ Rotation.from_axis_angle(f)
+
+
 ####################################################################################################
 # Code below available according to the following conditions on https://github.com/MarDiehl/3Drotations
 ####################################################################################################

python/damask/_table.py

@@ -1,4 +1,5 @@
 import re
+import copy
 
 import pandas as pd
 import numpy as np
@@ -29,6 +30,15 @@ class Table:
         self._label_condensed()
 
 
+    def __copy__(self):
+        """Copy Table."""
+        return copy.deepcopy(self)
+
+    def copy(self):
+        """Copy Table."""
+        return self.__copy__()
+
+
     def _label_flat(self):
         """Label data individually, e.g. v v v ==> 1_v 2_v 3_v."""
         labels = []
@@ -191,15 +201,16 @@ class Table:
             Human-readable information about the new data.
 
         """
-        self._add_comment(label,data.shape[1:],info)
+        dup = self.copy()
+        dup._add_comment(label,data.shape[1:],info)
 
         if re.match(r'[0-9]*?_',label):
             idx,key = label.split('_',1)
-            iloc = self.data.columns.get_loc(key).tolist().index(True) + int(idx) -1
+            iloc = dup.data.columns.get_loc(key).tolist().index(True) + int(idx) -1
-            self.data.iloc[:,iloc] = data
+            dup.data.iloc[:,iloc] = data
         else:
-            self.data[label]       = data.reshape(self.data[label].shape)
+            dup.data[label]       = data.reshape(dup.data[label].shape)
-
+        return dup
 
     def add(self,label,data,info=None):
         """
@@ -215,15 +226,17 @@ class Table:
             Human-readable information about the modified data.
 
         """
-        self._add_comment(label,data.shape[1:],info)
+        dup = self.copy()
+        dup._add_comment(label,data.shape[1:],info)
 
-        self.shapes[label] = data.shape[1:] if len(data.shape) > 1 else (1,)
+        dup.shapes[label] = data.shape[1:] if len(data.shape) > 1 else (1,)
         size = np.prod(data.shape[1:],dtype=int)
         new = pd.DataFrame(data=data.reshape(-1,size),
                            columns=[label]*size,
                           )
-        new.index = self.data.index
+        new.index = dup.data.index
-        self.data = pd.concat([self.data,new],axis=1)
+        dup.data = pd.concat([dup.data,new],axis=1)
+        return dup
 
 
     def delete(self,label):
@@ -236,25 +249,31 @@ class Table:
             Column label.
 
         """
-        self.data.drop(columns=label,inplace=True)
+        dup = self.copy()
-        del self.shapes[label]
+        dup.data.drop(columns=label,inplace=True)
+        del dup.shapes[label]
+        return dup
 
 
-    def rename(self,label_old,label_new,info=None):
+    def rename(self,old,new,info=None):
         """
         Rename column data.
 
         Parameters
         ----------
-        label_old : str
+        label_old : str or iterable of str
-            Old column label.
+            Old column label(s).
-        label_new : str
+        label_new : str or iterable of str
-            New column label.
+            New column label(s).
 
         """
-        self.data.rename(columns={label_old:label_new},inplace=True)
+        dup = self.copy()
-        self.comments.append(f'{label_old} => {label_new}'+('' if info is None else f': {info}'))
+        columns = dict(zip([old] if isinstance(old,str) else old,
-        self.shapes = {(label if label != label_old else label_new):self.shapes[label] for label in self.shapes}
+                           [new] if isinstance(new,str) else new))
+        dup.data.rename(columns=columns,inplace=True)
+        dup.comments.append(f'{old} => {new}'+('' if info is None else f': {info}'))
+        dup.shapes = {(label if label not in columns else columns[label]):dup.shapes[label] for label in dup.shapes}
+        return dup
 
 
     def sort_by(self,labels,ascending=True):
@@ -269,10 +288,12 @@ class Table:
             Set sort order.
 
         """
-        self._label_flat()
+        dup = self.copy()
-        self.data.sort_values(labels,axis=0,inplace=True,ascending=ascending)
+        dup._label_flat()
-        self._label_condensed()
+        dup.data.sort_values(labels,axis=0,inplace=True,ascending=ascending)
-        self.comments.append(f'sorted by [{", ".join(labels)}]')
+        dup._label_condensed()
+        dup.comments.append(f'sorted {"ascending" if ascending else "descending"} by {labels}')
+        return dup
 
 
     def append(self,other):
@@ -290,7 +311,9 @@ class Table:
         if self.shapes != other.shapes or not self.data.columns.equals(other.data.columns):
             raise KeyError('Labels or shapes or order do not match')
         else:
-            self.data = self.data.append(other.data,ignore_index=True)
+            dup = self.copy()
+            dup.data = dup.data.append(other.data,ignore_index=True)
+            return dup
 
 
     def join(self,other):
@@ -308,9 +331,11 @@ class Table:
         if set(self.shapes) & set(other.shapes) or self.data.shape[0] != other.data.shape[0]:
             raise KeyError('Dublicated keys or row count mismatch')
         else:
-            self.data = self.data.join(other.data)
+            dup = self.copy()
+            dup.data = dup.data.join(other.data)
             for key in other.shapes:
-                self.shapes[key] = other.shapes[key]
+                dup.shapes[key] = other.shapes[key]
+            return dup
 
 
     def to_file(self,fname,format='ASCII',new_style=False):

python/tests/test_Orientation.py

@@ -105,7 +105,7 @@ class TestOrientation:
         if update:
             coords = np.array([(1,i+1) for i,x in enumerate(eu)])
             table = Table(eu,{'Eulers':(3,)})
-            table.add('pos',coords)
+            table = table.add('pos',coords)
             table.to_ASCII(reference)
         assert np.allclose(eu,Table.from_ASCII(reference).get('Eulers'))
 

python/tests/test_Rotation.py

@@ -2,6 +2,7 @@ import os
 
 import pytest
 import numpy as np
+from scipy import stats
 
 from damask import Rotation
 from damask import _rotation
@@ -686,6 +687,15 @@ class TestRotation:
             print(u,c)
             assert np.allclose(single(u),c) and np.allclose(single(u),vectorized(u))
 
+    @pytest.mark.parametrize('func',[Rotation.from_axis_angle])
+    def test_normalization_vectorization(self,func):
+        """Check vectorized implementation normalization."""
+        vec = np.random.rand(5,4)
+        ori = func(vec,normalize=True)
+        for v,o in zip(vec,ori):
+            assert np.allclose(func(v,normalize=True).as_quaternion(),o.as_quaternion())
+
+
     @pytest.mark.parametrize('degrees',[True,False])
     def test_Eulers(self,set_of_rotations,degrees):
         for rot in set_of_rotations:
@@ -911,3 +921,39 @@ class TestRotation:
         R_2 = Rotation.from_axis_angle([0,0,1,angle],degrees=True)
         avg_angle = R_1.average(R_2).as_axis_angle(degrees=True,pair=True)[1]
         assert np.isclose(avg_angle,10+(angle-10)/2.)
+
+
+    @pytest.mark.parametrize('sigma',[5,10,15,20])
+    @pytest.mark.parametrize('N',[1000,10000,100000])
+    def test_spherical_component(self,N,sigma):
+        c = Rotation.from_random()
+        o = Rotation.from_spherical_component(c,sigma,N)
+        _, angles = c.misorientation(o).as_axis_angle(pair=True,degrees=True)
+        angles[::2] *= -1                                                                           # flip angle for every second to symmetrize distribution
+
+        p = stats.normaltest(angles)[1]
+        sigma_out = np.std(angles)
+        print(f'\np: {p}, sigma ratio {sigma/sigma_out}')
+        assert (.9 < sigma/sigma_out < 1.1) and p > 0.001
+
+
+    @pytest.mark.parametrize('sigma',[5,10,15,20])
+    @pytest.mark.parametrize('N',[1000,10000,100000])
+    def test_from_fiber_component(self,N,sigma):
+        """https://en.wikipedia.org/wiki/Full_width_at_half_maximum."""
+        alpha = np.random.random(2)*np.pi
+        beta  = np.random.random(2)*np.pi
+
+        f_in_C = np.array([np.sin(alpha[0])*np.cos(alpha[1]), np.sin(alpha[0])*np.sin(alpha[1]), np.cos(alpha[0])])
+        f_in_S = np.array([np.sin(beta[0] )*np.cos(beta[1] ), np.sin(beta[0] )*np.sin(beta[1] ), np.cos(beta[0] )])
+        ax = np.append(np.cross(f_in_C,f_in_S), - np.arccos(np.dot(f_in_C,f_in_S)))
+        n = Rotation.from_axis_angle(ax if ax[3] > 0.0 else ax*-1.0 ,normalize=True)                # rotation to align fiber axis in crystal and sample system
+
+        o = Rotation.from_fiber_component(alpha,beta,np.radians(sigma),N,False)
+        angles = np.arccos(np.clip(np.dot(o@np.broadcast_to(f_in_S,(N,3)),n@f_in_S),-1,1))
+        dist   = np.array(angles) * (np.random.randint(0,2,N)*2-1)
+
+        p = stats.normaltest(dist)[1]
+        sigma_out = np.degrees(np.std(dist))
+        print(f'\np: {p}, sigma ratio {sigma/sigma_out}')
+        assert (.9 < sigma/sigma_out < 1.1) and p > 0.001

python/tests/test_Table.py

@@ -81,13 +81,11 @@ class TestTable:
             Table.from_ASCII(f)
 
     def test_set(self,default):
-        default.set('F',np.zeros((5,3,3)),'set to zero')
+        d = default.set('F',np.zeros((5,3,3)),'set to zero').get('F')
-        d=default.get('F')
         assert np.allclose(d,0.0) and d.shape[1:] == (3,3)
 
     def test_set_component(self,default):
-        default.set('1_F',np.zeros((5)),'set to zero')
+        d = default.set('1_F',np.zeros((5)),'set to zero').get('F')
-        d=default.get('F')
         assert np.allclose(d[...,0,0],0.0) and d.shape[1:] == (3,3)
 
     def test_labels(self,default):
@@ -95,36 +93,34 @@ class TestTable:
 
     def test_add(self,default):
         d = np.random.random((5,9))
-        default.add('nine',d,'random data')
+        assert np.allclose(d,default.add('nine',d,'random data').get('nine'))
-        assert np.allclose(d,default.get('nine'))
 
     def test_rename_equivalent(self):
         x = np.random.random((5,13))
         t = Table(x,{'F':(3,3),'v':(3,),'s':(1,)},['random test data'])
         s = t.get('s')
-        t.rename('s','u')
+        u = t.rename('s','u').get('u')
-        u = t.get('u')
         assert np.all(s == u)
 
     def test_rename_gone(self,default):
-        default.rename('v','V')
+        gone = default.rename('v','V')
-        assert 'v' not in default.shapes and 'v' not in default.data.columns
+        assert 'v' not in gone.shapes and 'v' not in gone.data.columns
         with pytest.raises(KeyError):
-            default.get('v')
+            gone.get('v')
 
     def test_delete(self,default):
-        default.delete('v')
+        delete = default.delete('v')
-        assert 'v' not in default.shapes and 'v' not in default.data.columns
+        assert 'v' not in delete.shapes and 'v' not in delete.data.columns
         with pytest.raises(KeyError):
-            default.get('v')
+            delete.get('v')
 
     def test_join(self):
         x = np.random.random((5,13))
         a = Table(x,{'F':(3,3),'v':(3,),'s':(1,)},['random test data'])
         y = np.random.random((5,3))
         b = Table(y,{'u':(3,)},['random test data'])
-        a.join(b)
+        c = a.join(b)
-        assert np.array_equal(a.get('u'), b.get('u'))
+        assert np.array_equal(c.get('u'), b.get('u'))
 
     def test_join_invalid(self):
         x = np.random.random((5,13))
@@ -135,8 +131,8 @@ class TestTable:
     def test_append(self):
         x = np.random.random((5,13))
         a = Table(x,{'F':(3,3),'v':(3,),'s':(1,)},['random test data'])
-        a.append(a)
+        b = a.append(a)
-        assert np.array_equal(a.data[:5].to_numpy(),a.data[5:].to_numpy())
+        assert np.array_equal(b.data[:5].to_numpy(),b.data[5:].to_numpy())
 
     def test_append_invalid(self):
         x = np.random.random((5,13))
@@ -163,29 +159,26 @@ class TestTable:
         x = np.random.random((5,13))
         t = Table(x,{'F':(3,3),'v':(3,),'s':(1,)},['random test data'])
         unsort = t.get('s')
-        t.sort_by('s')
+        sort   = t.sort_by('s').get('s')
-        sort   = t.get('s')
         assert np.all(np.sort(unsort,0)==sort)
 
     def test_sort_component(self):
         x = np.random.random((5,12))
         t = Table(x,{'F':(3,3),'v':(3,)},['random test data'])
         unsort = t.get('4_F')
-        t.sort_by('4_F')
+        sort = t.sort_by('4_F').get('4_F')
-        sort = t.get('4_F')
         assert np.all(np.sort(unsort,0)==sort)
 
     def test_sort_revert(self):
         x = np.random.random((5,12))
         t = Table(x,{'F':(3,3),'v':(3,)},['random test data'])
-        t.sort_by('4_F',ascending=False)
+        sort = t.sort_by('4_F',ascending=False).get('4_F')
-        sort = t.get('4_F')
         assert np.all(np.sort(sort,0)==sort[::-1,:])
 
     def test_sort(self):
         t = Table(np.array([[0,1,],[2,1,]]),
                   {'v':(2,)},
-                  ['test data'])
+                  ['test data'])\
-        t.add('s',np.array(['b','a']))
+                  .add('s',np.array(['b','a']))\
-        t.sort_by('s')
+                  .sort_by('s')
         assert np.all(t.get('1_v') == np.array([2,0]).reshape(2,1))

src/CPFEM.f90

@@ -48,7 +48,7 @@ module CPFEM
   end type tNumerics
 
   type(tNumerics), private :: num
- 
+
   type, private :: tDebugOptions
     logical :: &
       basic, &
@@ -58,9 +58,9 @@ module CPFEM
       element, &
       ip
   end type tDebugOptions
- 
+
   type(tDebugOptions), private :: debugCPFEM
- 
+
   public :: &
     CPFEM_general, &
     CPFEM_initAll, &
@@ -74,6 +74,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_initAll
 
+  call parallelization_init
   call DAMASK_interface_init
   call prec_init
   call IO_init
@@ -81,7 +82,7 @@ subroutine CPFEM_initAll
   call math_init
   call rotations_init
   call YAML_types_init
-  call YAML_init
+  call YAML_parse_init
   call HDF5_utilities_init
   call results_init(.false.)
   call discretization_marc_init
@@ -105,33 +106,32 @@ subroutine CPFEM_init
     num_commercialFEM, &
     debug_CPFEM
 
-  write(6,'(/,a)')   ' <<<+-  CPFEM init  -+>>>'
+  print'(/,a)', ' <<<+-  CPFEM init  -+>>>'; flush(6)
-  flush(6)
 
   allocate(CPFEM_cs(               6,discretization_nIP,discretization_nElem), source= 0.0_pReal)
   allocate(CPFEM_dcsdE(          6,6,discretization_nIP,discretization_nElem), source= 0.0_pReal)
   allocate(CPFEM_dcsdE_knownGood(6,6,discretization_nIP,discretization_nElem), source= 0.0_pReal)
 
 !------------------------------------------------------------------------------
-! read numerical parameters and do sanity check 
+! read numerical parameters and do sanity check
-  num_commercialFEM => numerics_root%get('commercialFEM',defaultVal=emptyDict)
+  num_commercialFEM => config_numerics%get('commercialFEM',defaultVal=emptyDict)
   num%iJacoStiffness = num_commercialFEM%get_asInt('ijacostiffness',defaultVal=1)
   if (num%iJacoStiffness < 1)  call IO_error(301,ext_msg='iJacoStiffness')
 
 !------------------------------------------------------------------------------
-! read debug options 
+! read debug options
 
-  debug_CPFEM => debug_root%get('cpfem',defaultVal=emptyList)
+  debug_CPFEM => config_debug%get('cpfem',defaultVal=emptyList)
   debugCPFEM%basic     = debug_CPFEM%contains('basic')
   debugCPFEM%extensive = debug_CPFEM%contains('extensive')
   debugCPFEM%selective = debug_CPFEM%contains('selective')
-  debugCPFEM%element   = debug_root%get_asInt('element',defaultVal = 1)
+  debugCPFEM%element   = config_debug%get_asInt('element',defaultVal = 1)
-  debugCPFEM%ip        = debug_root%get_asInt('integrationpoint',defaultVal = 1)
+  debugCPFEM%ip        = config_debug%get_asInt('integrationpoint',defaultVal = 1)
 
   if(debugCPFEM%basic) then
-    write(6,'(a32,1x,6(i8,1x))')   'CPFEM_cs:              ', shape(CPFEM_cs)
+    print'(a32,1x,6(i8,1x))',   'CPFEM_cs:              ', shape(CPFEM_cs)
-    write(6,'(a32,1x,6(i8,1x))')   'CPFEM_dcsdE:           ', shape(CPFEM_dcsdE)
+    print'(a32,1x,6(i8,1x))',   'CPFEM_dcsdE:           ', shape(CPFEM_dcsdE)
-    write(6,'(a32,1x,6(i8,1x),/)') 'CPFEM_dcsdE_knownGood: ', shape(CPFEM_dcsdE_knownGood)
+    print'(a32,1x,6(i8,1x),/)', 'CPFEM_dcsdE_knownGood: ', shape(CPFEM_dcsdE_knownGood)
     flush(6)
   endif
 
@@ -170,14 +170,14 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
   elCP = mesh_FEM2DAMASK_elem(elFE)
 
   if (debugCPFEM%basic .and. elCP == debugCPFEM%element .and. ip == debugCPFEM%ip) then
-    write(6,'(/,a)') '#############################################'
+    print'(/,a)', '#############################################'
-    write(6,'(a1,a22,1x,i8,a13)')   '#','element',        elCP,         '#'
+    print'(a1,a22,1x,i8,a13)',   '#','element',        elCP,         '#'
-    write(6,'(a1,a22,1x,i8,a13)')   '#','ip',             ip,           '#'
+    print'(a1,a22,1x,i8,a13)',   '#','ip',             ip,           '#'
-    write(6,'(a1,a22,1x,i8,a13)')   '#','cycleCounter',   cycleCounter, '#'
+    print'(a1,a22,1x,i8,a13)',   '#','cycleCounter',   cycleCounter, '#'
-    write(6,'(a1,a22,1x,i8,a13)')   '#','computationMode',mode,         '#'
+    print'(a1,a22,1x,i8,a13)',   '#','computationMode',mode,         '#'
     if (terminallyIll) &
-    write(6,'(a,/)') '#           --- terminallyIll ---           #'
+    print'(a,/)', '#           --- terminallyIll ---           #'
-    write(6,'(a,/)') '#############################################'; flush (6)
+    print'(a,/)', '#############################################'; flush (6)
   endif
 
   if (iand(mode, CPFEM_BACKUPJACOBIAN) /= 0_pInt) &
@@ -201,14 +201,14 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
       call random_number(rnd)
       if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal
       CPFEM_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
-      CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_identity2nd(6)
+      CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
 
     else validCalculation
       updateJaco = mod(cycleCounter,num%iJacoStiffness) == 0
       FEsolving_execElem = elCP
       FEsolving_execIP   = ip
       if (debugCPFEM%extensive) &
-        write(6,'(a,i8,1x,i2)') '<< CPFEM >> calculation for elFE ip ',elFE,ip
+        print'(a,i8,1x,i2)', '<< CPFEM >> calculation for elFE ip ',elFE,ip
       call materialpoint_stressAndItsTangent(updateJaco, dt)
 
       terminalIllness: if (terminallyIll) then
@@ -216,7 +216,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
         call random_number(rnd)
         if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal
         CPFEM_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
-        CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_identity2nd(6)
+        CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
 
       else terminalIllness
 
@@ -246,9 +246,9 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
 
     if (debugCPFEM%extensive &
          .and. ((debugCPFEM%element == elCP .and. debugCPFEM%ip == ip) .or. .not. debugCPFEM%selective)) then
-        write(6,'(a,i8,1x,i2,/,12x,6(f10.3,1x)/)') &
+        print'(a,i8,1x,i2,/,12x,6(f10.3,1x)/)', &
           '<< CPFEM >> stress/MPa at elFE ip ',   elFE, ip, CPFEM_cs(1:6,ip,elCP)*1.0e-6_pReal
-        write(6,'(a,i8,1x,i2,/,6(12x,6(f10.3,1x)/))') &
+        print'(a,i8,1x,i2,/,6(12x,6(f10.3,1x)/))', &
           '<< CPFEM >> Jacobian/GPa at elFE ip ', elFE, ip, transpose(CPFEM_dcsdE(1:6,1:6,ip,elCP))*1.0e-9_pReal
         flush(6)
     endif

src/CPFEM2.f90

@@ -40,6 +40,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_initAll
 
+  call parallelization_init
   call DAMASK_interface_init                                                                        ! Spectral and FEM interface to commandline
   call prec_init
   call IO_init
@@ -51,7 +52,7 @@ subroutine CPFEM_initAll
   call math_init
   call rotations_init
   call YAML_types_init
-  call YAML_init
+  call YAML_parse_init
   call lattice_init
   call HDF5_utilities_init
   call results_init(restart=interface_restartInc>0)
@@ -75,7 +76,7 @@ end subroutine CPFEM_initAll
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_init
 
-  write(6,'(/,a)') ' <<<+-  CPFEM init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  CPFEM init  -+>>>'; flush(6)
 
   if (interface_restartInc > 0) call crystallite_restartRead
 

src/DAMASK_interface.f90

@@ -19,26 +19,27 @@ module DAMASK_interface
   use PETScSys
 
   use prec
+  use parallelization
   use system_routines
 
   implicit none
   private
   logical,          volatile,    public, protected :: &
-    SIGTERM, &                                                                                      !< termination signal
+    interface_SIGTERM, &                                                                            !< termination signal
-    SIGUSR1, &                                                                                      !< 1. user-defined signal
+    interface_SIGUSR1, &                                                                            !< 1. user-defined signal
-    SIGUSR2                                                                                         !< 2. user-defined signal
+    interface_SIGUSR2                                                                               !< 2. user-defined signal
   integer,                       public, protected :: &
     interface_restartInc = 0                                                                        !< Increment at which calculation starts
   character(len=:), allocatable, public, protected :: &
-    geometryFile, &                                                                                 !< parameter given for geometry file
+    interface_geomFile, &                                                                           !< parameter given for geometry file
-    loadCaseFile                                                                                    !< parameter given for load case file
+    interface_loadFile                                                                              !< parameter given for load case file
 
   public :: &
     getSolverJobName, &
     DAMASK_interface_init, &
-    setSIGTERM, &
+    interface_setSIGTERM, &
-    setSIGUSR1, &
+    interface_setSIGUSR1, &
-    setSIGUSR2
+    interface_setSIGUSR2
 
 contains
 
@@ -72,144 +73,94 @@ subroutine DAMASK_interface_init
     userName                                                                                        !< name of user calling the executable
   integer :: &
     stat, &
-    i, &
+    i
-#ifdef _OPENMP
-    threadLevel, &
-#endif
-    worldrank = 0, &
-    worldsize = 0, &
-    typeSize
   integer, dimension(8) :: &
     dateAndTime
   integer        :: err
-  PetscErrorCode :: petsc_err
   external :: &
     quit
 
+  print'(/,a)', ' <<<+-  DAMASK_interface init  -+>>>'
+
   open(6, encoding='UTF-8')                                                                         ! for special characters in output
 
-!--------------------------------------------------------------------------------------------------
+ ! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK%203
-! PETSc Init
+#ifdef DEBUG
-#ifdef _OPENMP
+  print*, achar(27)//'[31m'
-  ! If openMP is enabled, check if the MPI libary supports it and initialize accordingly.
+  print'(a,/)', ' debug version - debug version - debug version - debug version - debug version'
-  ! Otherwise, the first call to PETSc will do the initialization.
+#else
-  call MPI_Init_Thread(MPI_THREAD_FUNNELED,threadLevel,err)
+  print*, achar(27)//'[94m'
-  if (err /= 0) call quit(1)
-  if (threadLevel<MPI_THREAD_FUNNELED) then
-    write(6,'(/,a)') ' ERROR: MPI library does not support OpenMP'
-    call quit(1)
-  endif
 #endif
-  call PETScInitializeNoArguments(petsc_err)                                                        ! according to PETSc manual, that should be the first line in the code
+  print*, '     _/_/_/      _/_/    _/      _/    _/_/      _/_/_/  _/    _/    _/_/_/'
-  CHKERRQ(petsc_err)                                                                                ! this is a macro definition, it is case sensitive
+  print*, '    _/    _/  _/    _/  _/_/  _/_/  _/    _/  _/        _/  _/            _/'
+  print*, '   _/    _/  _/_/_/_/  _/  _/  _/  _/_/_/_/    _/_/    _/_/          _/_/'
+  print*, '  _/    _/  _/    _/  _/      _/  _/    _/        _/  _/  _/            _/'
+  print*, ' _/_/_/    _/    _/  _/      _/  _/    _/  _/_/_/    _/    _/    _/_/_/'
+#ifdef DEBUG
+  print'(/,a)', ' debug version - debug version - debug version - debug version - debug version'
+#endif
+  print*, achar(27)//'[0m'
 
-  call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,err)
+  print'(a)', ' Roters et al., Computational Materials Science 158:420–478, 2019'
-  if (err /= 0) call quit(1)
+  print'(a)',   ' https://doi.org/10.1016/j.commatsci.2018.04.030'
-  call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,err)
-  if (err /= 0) call quit(1)
 
-  mainProcess: if (worldrank == 0) then
+  print'(/,a)', ' Version: '//DAMASKVERSION
-    if (output_unit /= 6) then
-      write(output_unit,'(/,a)') ' ERROR: STDOUT != 6'
-      call quit(1)
-    endif
-    if (error_unit /= 0) then
-      write(output_unit,'(/,a)') ' ERROR: STDERR != 0'
-      call quit(1)
-    endif
-  else mainProcess
-    close(6)                                                                                        ! disable output for non-master processes (open 6 to rank specific file for debug)
-    open(6,file='/dev/null',status='replace')                                                       ! close(6) alone will leave some temp files in cwd
-  endif mainProcess
-
-  write(6,'(/,a)') ' <<<+-  DAMASK_interface init  -+>>>'
-
- ! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK
-  write(6,*) achar(27)//'[94m'
-  write(6,*) '     _/_/_/      _/_/    _/      _/    _/_/      _/_/_/  _/    _/'
-  write(6,*) '    _/    _/  _/    _/  _/_/  _/_/  _/    _/  _/        _/  _/'
-  write(6,*) '   _/    _/  _/_/_/_/  _/  _/  _/  _/_/_/_/    _/_/    _/_/'
-  write(6,*) '  _/    _/  _/    _/  _/      _/  _/    _/        _/  _/  _/'
-  write(6,*) ' _/_/_/    _/    _/  _/      _/  _/    _/  _/_/_/    _/    _/'
-  write(6,*) achar(27)//'[0m'
-
-  write(6,'(/,a)') ' Roters et al., Computational Materials Science 158:420–478, 2019'
-  write(6,'(a)')   ' https://doi.org/10.1016/j.commatsci.2018.04.030'
-
-  write(6,'(/,a)') ' Version: '//DAMASKVERSION
 
   ! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
-#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
+#if defined(__PGI)
-  write(6,'(/,a)') ' Compiled with: '//compiler_version()
+  print'(/,a,i4.4,a,i8.8)',   ' Compiled with PGI fortran version :', __PGIC__,&
-  write(6,'(a)')   ' Compiler options: '//compiler_options()
+                                                                    '.', __PGIC_MINOR__
-#elif defined(__INTEL_COMPILER)
+#else
-  write(6,'(/,a,i4.4,a,i8.8)') ' Compiled with Intel fortran version :', __INTEL_COMPILER,&
+  print'(/,a)', ' Compiled with: '//compiler_version()
-                                                       ', build date :', __INTEL_COMPILER_BUILD_DATE
+  print'(a)',   ' Compiler options: '//compiler_options()
-#elif defined(__PGI)
-  write(6,'(a,i4.4,a,i8.8)')   ' Compiled with PGI fortran version :', __PGIC__,&
-                                                                  '.', __PGIC_MINOR__
 #endif
 
-  write(6,'(/,a)') ' Compiled on: '//__DATE__//' at '//__TIME__
+  print'(/,a)', ' Compiled on: '//__DATE__//' at '//__TIME__
 
   call date_and_time(values = dateAndTime)
-  write(6,'(/,a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',dateAndTime(2),'/', dateAndTime(1)
+  print'(/,a,2(i2.2,a),i4.4)', ' Date: ',dateAndTime(3),'/',dateAndTime(2),'/', dateAndTime(1)
-  write(6,'(a,2(i2.2,a),i2.2)')   ' Time: ',dateAndTime(5),':', dateAndTime(6),':', dateAndTime(7)
+  print'(a,2(i2.2,a),i2.2)',   ' Time: ',dateAndTime(5),':', dateAndTime(6),':', dateAndTime(7)
-
-  call MPI_Type_size(MPI_INTEGER,typeSize,err)
-  if (err /= 0) call quit(1)
-  if (typeSize*8 /= bit_size(0)) then
-    write(6,'(a)') ' Mismatch between MPI and DAMASK integer'
-    call quit(1)
-  endif
-
-  call MPI_Type_size(MPI_DOUBLE,typeSize,err)
-  if (err /= 0) call quit(1)
-  if (typeSize*8 /= storage_size(0.0_pReal)) then
-    write(6,'(a)') ' Mismatch between MPI and DAMASK real'
-    call quit(1)
-  endif
 
   do i = 1, command_argument_count()
     call get_command_argument(i,arg,status=err)
     if (err /= 0) call quit(1)
     select case(trim(arg))                                                                          ! extract key
       case ('-h','--help')
-        write(6,'(a)')  ' #######################################################################'
+        print'(a)',  ' #######################################################################'
-        write(6,'(a)')  ' DAMASK Command Line Interface:'
+        print'(a)',  ' DAMASK Command Line Interface:'
-        write(6,'(a)')  ' For PETSc-based solvers for the Düsseldorf Advanced Material Simulation Kit'
+        print'(a)',  ' For PETSc-based solvers for the Düsseldorf Advanced Material Simulation Kit'
-        write(6,'(a,/)')' #######################################################################'
+        print'(a,/)',' #######################################################################'
-        write(6,'(a,/)')' Valid command line switches:'
+        print'(a,/)',' Valid command line switches:'
-        write(6,'(a)')  '    --geom         (-g, --geometry)'
+        print'(a)',  '    --geom         (-g, --geometry)'
-        write(6,'(a)')  '    --load         (-l, --loadcase)'
+        print'(a)',  '    --load         (-l, --loadcase)'
-        write(6,'(a)')  '    --workingdir   (-w, --wd, --workingdirectory)'
+        print'(a)',  '    --workingdir   (-w, --wd, --workingdirectory)'
-        write(6,'(a)')  '    --restart      (-r, --rs)'
+        print'(a)',  '    --restart      (-r, --rs)'
-        write(6,'(a)')  '    --help         (-h)'
+        print'(a)',  '    --help         (-h)'
-        write(6,'(/,a)')' -----------------------------------------------------------------------'
+        print'(/,a)',' -----------------------------------------------------------------------'
-        write(6,'(a)')  ' Mandatory arguments:'
+        print'(a)',  ' Mandatory arguments:'
-        write(6,'(/,a)')'   --geom PathToGeomFile/NameOfGeom'
+        print'(/,a)','   --geom PathToGeomFile/NameOfGeom'
-        write(6,'(a)')  '        Specifies the location of the geometry definition file.'
+        print'(a)',  '        Specifies the location of the geometry definition file.'
-        write(6,'(/,a)')'   --load PathToLoadFile/NameOfLoadFile'
+        print'(/,a)','   --load PathToLoadFile/NameOfLoadFile'
-        write(6,'(a)')  '        Specifies the location of the load case definition file.'
+        print'(a)',  '        Specifies the location of the load case definition file.'
-        write(6,'(/,a)')' -----------------------------------------------------------------------'
+        print'(/,a)',' -----------------------------------------------------------------------'
-        write(6,'(a)')  ' Optional arguments:'
+        print'(a)',  ' Optional arguments:'
-        write(6,'(/,a)')'   --workingdirectory PathToWorkingDirectory'
+        print'(/,a)','   --workingdirectory PathToWorkingDirectory'
-        write(6,'(a)')  '        Specifies the working directory and overwrites the default ./'
+        print'(a)',  '        Specifies the working directory and overwrites the default ./'
-        write(6,'(a)')  '        Make sure the file "material.config" exists in the working'
+        print'(a)',  '        Make sure the file "material.config" exists in the working'
-        write(6,'(a)')  '            directory.'
+        print'(a)',  '            directory.'
-        write(6,'(a)')  '        For further configuration place "numerics.config"'
+        print'(a)',  '        For further configuration place "numerics.config"'
-        write(6,'(a)')'            and "debug.config" in that directory.'
+        print'(a)','            and "debug.config" in that directory.'
-        write(6,'(/,a)')'   --restart N'
+        print'(/,a)','   --restart N'
-        write(6,'(a)')  '        Reads in increment N and continues with calculating'
+        print'(a)',  '        Reads in increment N and continues with calculating'
-        write(6,'(a)')  '            increment N+1 based on this.'
+        print'(a)',  '            increment N+1 based on this.'
-        write(6,'(a)')  '        Appends to existing results file'
+        print'(a)',  '        Appends to existing results file'
-        write(6,'(a)')  '            "NameOfGeom_NameOfLoadFile.hdf5".'
+        print'(a)',  '            "NameOfGeom_NameOfLoadFile.hdf5".'
-        write(6,'(a)')  '        Works only if the restart information for increment N'
+        print'(a)',  '        Works only if the restart information for increment N'
-        write(6,'(a)')  '            is available in the working directory.'
+        print'(a)',  '            is available in the working directory.'
-        write(6,'(/,a)')' -----------------------------------------------------------------------'
+        print'(/,a)',' -----------------------------------------------------------------------'
-        write(6,'(a)')  ' Help:'
+        print'(a)',  ' Help:'
-        write(6,'(/,a)')'   --help'
+        print'(/,a)','   --help'
-        write(6,'(a,/)')'        Prints this message and exits'
+        print'(a,/)','        Prints this message and exits'
         call quit(0)                                                                                ! normal Termination
       case ('-l', '--load', '--loadcase')
         call get_command_argument(i+1,loadCaseArg,status=err)
@@ -221,7 +172,7 @@ subroutine DAMASK_interface_init
         call get_command_argument(i+1,arg,status=err)
         read(arg,*,iostat=stat) interface_restartInc
         if (interface_restartInc < 0 .or. stat /=0) then
-          write(6,'(/,a)') ' ERROR: Could not parse restart increment: '//trim(arg)
+          print'(/,a)', ' ERROR: Could not parse restart increment: '//trim(arg)
           call quit(1)
         endif
     end select
@@ -229,40 +180,38 @@ subroutine DAMASK_interface_init
   enddo
 
   if (len_trim(loadcaseArg) == 0 .or. len_trim(geometryArg) == 0) then
-    write(6,'(/,a)') ' ERROR: Please specify geometry AND load case (-h for help)'
+    print'(/,a)', ' ERROR: Please specify geometry AND load case (-h for help)'
     call quit(1)
   endif
 
   if (len_trim(workingDirArg) > 0) call setWorkingDirectory(trim(workingDirArg))
-  geometryFile = getGeometryFile(geometryArg)
+  interface_geomFile = getGeometryFile(geometryArg)
-  loadCaseFile = getLoadCaseFile(loadCaseArg)
+  interface_loadFile = getLoadCaseFile(loadCaseArg)
 
   call get_command(commandLine)
   call get_environment_variable('USER',userName)
   ! ToDo: https://stackoverflow.com/questions/8953424/how-to-get-the-username-in-c-c-in-linux
-  write(6,'(/,a,i4.1)') ' MPI processes: ',worldsize
+  print'(a)',        ' Host name: '//trim(getHostName())
-  write(6,'(a,a)')      ' Host name: ', trim(getHostName())
+  print'(a)',        ' User name: '//trim(userName)
-  write(6,'(a,a)')      ' User name: ', trim(userName)
 
-  write(6,'(/a,a)')     ' Command line call:      ', trim(commandLine)
+  print'(/a)',       ' Command line call:      '//trim(commandLine)
   if (len_trim(workingDirArg) > 0) &
-    write(6,'(a,a)')    ' Working dir argument:   ', trim(workingDirArg)
+    print'(a)',      ' Working dir argument:   '//trim(workingDirArg)
-  write(6,'(a,a)')      ' Geometry argument:      ', trim(geometryArg)
+  print'(a)',        ' Geometry argument:      '//trim(geometryArg)
-  write(6,'(a,a)')      ' Load case argument:     ', trim(loadcaseArg)
+  print'(a)',        ' Load case argument:     '//trim(loadcaseArg)
-  write(6,'(a,a)')      ' Working directory:      ', getCWD()
+  print'(a)',        ' Working directory:      '//getCWD()
-  write(6,'(a,a)')      ' Geometry file:          ', geometryFile
+  print'(a)',        ' Geometry file:          '//interface_geomFile
-  write(6,'(a,a)')      ' Loadcase file:          ', loadCaseFile
+  print'(a)',        ' Loadcase file:          '//interface_loadFile
-  write(6,'(a,a)')      ' Solver job name:        ', getSolverJobName()
+  print'(a)',        ' Solver job name:        '//getSolverJobName()
   if (interface_restartInc > 0) &
-    write(6,'(a,i6.6)') ' Restart from increment: ', interface_restartInc
+    print'(a,i6.6)', ' Restart from increment: ', interface_restartInc
 
   !call signalterm_c(c_funloc(catchSIGTERM))
   call signalusr1_c(c_funloc(catchSIGUSR1))
   call signalusr2_c(c_funloc(catchSIGUSR2))
-  call setSIGTERM(.false.)
+  call interface_setSIGTERM(.false.)
-  call setSIGUSR1(.false.)
+  call interface_setSIGUSR1(.false.)
-  call setSIGUSR2(.false.)
+  call interface_setSIGUSR2(.false.)
-
 
 end subroutine DAMASK_interface_init
 
@@ -288,7 +237,7 @@ subroutine setWorkingDirectory(workingDirectoryArg)
   workingDirectory = trim(rectifyPath(workingDirectory))
   error = setCWD(trim(workingDirectory))
   if(error) then
-    write(6,'(/,a)') ' ERROR: Invalid Working directory: '//trim(workingDirectory)
+    print*, 'ERROR: Invalid Working directory: '//trim(workingDirectory)
     call quit(1)
   endif
 
@@ -303,15 +252,15 @@ function getSolverJobName()
   character(len=:), allocatable :: getSolverJobName
   integer :: posExt,posSep
 
-  posExt = scan(geometryFile,'.',back=.true.)
+  posExt = scan(interface_geomFile,'.',back=.true.)
-  posSep = scan(geometryFile,'/',back=.true.)
+  posSep = scan(interface_geomFile,'/',back=.true.)
 
-  getSolverJobName = geometryFile(posSep+1:posExt-1)
+  getSolverJobName = interface_geomFile(posSep+1:posExt-1)
 
-  posExt = scan(loadCaseFile,'.',back=.true.)
+  posExt = scan(interface_loadFile,'.',back=.true.)
-  posSep = scan(loadCaseFile,'/',back=.true.)
+  posSep = scan(interface_loadFile,'/',back=.true.)
 
-  getSolverJobName = getSolverJobName//'_'//loadCaseFile(posSep+1:posExt-1)
+  getSolverJobName = getSolverJobName//'_'//interface_loadFile(posSep+1:posExt-1)
 
 end function getSolverJobName
 
@@ -332,7 +281,7 @@ function getGeometryFile(geometryParameter)
 
   inquire(file=getGeometryFile, exist=file_exists)
   if (.not. file_exists) then
-    write(6,'(/,a)') ' ERROR: Geometry file does not exists ('//trim(getGeometryFile)//')'
+    print*, 'ERROR: Geometry file does not exists: '//trim(getGeometryFile)
     call quit(1)
   endif
 
@@ -355,7 +304,7 @@ function getLoadCaseFile(loadCaseParameter)
 
   inquire(file=getLoadCaseFile, exist=file_exists)
   if (.not. file_exists) then
-    write(6,'(/,a)') ' ERROR: Load case file does not exists ('//trim(getLoadCaseFile)//')'
+    print*, 'ERROR: Load case file does not exists: '//trim(getLoadCaseFile)
     call quit(1)
   endif
 
@@ -438,75 +387,78 @@ end function makeRelativePath
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief sets global variable SIGTERM to .true.
+!> @brief Set global variable interface_SIGTERM to .true.
+!> @details This function can be registered to catch signals send to the executable.
 !--------------------------------------------------------------------------------------------------
 subroutine catchSIGTERM(signal) bind(C)
 
   integer(C_INT), value :: signal
-  SIGTERM = .true.
+  interface_SIGTERM = .true.
 
-  write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGTERM'
+  print'(a,i2.2,a)', ' received signal ',signal, ', set SIGTERM=TRUE'
 
 end subroutine catchSIGTERM
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief sets global variable SIGTERM
+!> @brief Set global variable interface_SIGTERM.
 !--------------------------------------------------------------------------------------------------
-subroutine setSIGTERM(state)
+subroutine interface_setSIGTERM(state)
 
   logical, intent(in) :: state
-  SIGTERM = state
+  interface_SIGTERM = state
 
-end subroutine setSIGTERM
+end subroutine interface_setSIGTERM
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief sets global variable SIGUSR1 to .true.
+!> @brief Set global variable interface_SIGUSR1 to .true.
+!> @details This function can be registered to catch signals send to the executable.
 !--------------------------------------------------------------------------------------------------
 subroutine catchSIGUSR1(signal) bind(C)
 
   integer(C_INT), value :: signal
-  SIGUSR1 = .true.
+  interface_SIGUSR1 = .true.
 
-  write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGUSR1'
+  print'(a,i2.2,a)', ' received signal ',signal, ', set SIGUSR1=TRUE'
 
 end subroutine catchSIGUSR1
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief sets global variable SIGUSR1
+!> @brief Set global variable interface_SIGUSR.
 !--------------------------------------------------------------------------------------------------
-subroutine setSIGUSR1(state)
+subroutine interface_setSIGUSR1(state)
 
   logical, intent(in) :: state
-  SIGUSR1 = state
+  interface_SIGUSR1 = state
 
-end subroutine setSIGUSR1
+end subroutine interface_setSIGUSR1
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief sets global variable SIGUSR2 to .true. if program receives SIGUSR2
+!> @brief Set global variable interface_SIGUSR2 to .true.
+!> @details This function can be registered to catch signals send to the executable.
 !--------------------------------------------------------------------------------------------------
 subroutine catchSIGUSR2(signal) bind(C)
 
   integer(C_INT), value :: signal
-  SIGUSR2 = .true.
+  interface_SIGUSR2 = .true.
 
-  write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGUSR2'
+  print'(a,i2.2,a)', ' received signal ',signal, ', set SIGUSR2=TRUE'
 
 end subroutine catchSIGUSR2
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief sets global variable SIGUSR2
+!> @brief Set global variable interface_SIGUSR2.
 !--------------------------------------------------------------------------------------------------
-subroutine setSIGUSR2(state)
+subroutine interface_setSIGUSR2(state)
 
   logical, intent(in) :: state
-  SIGUSR2 = state
+  interface_SIGUSR2 = state
 
-end subroutine setSIGUSR2
+end subroutine interface_setSIGUSR2
 
 
 end module

src/DAMASK_marc.f90

@@ -42,7 +42,6 @@ module DAMASK_interface
 
   logical,          protected, public :: symmetricSolver
   character(len=*), parameter, public :: INPUTFILEEXTENSION = '.dat'
-  
 
   public :: &
     DAMASK_interface_init, &
@@ -59,33 +58,33 @@ subroutine DAMASK_interface_init
   integer                 :: ierr
   character(len=pPathLen) :: wd
 
-  write(6,'(/,a)') ' <<<+-  DAMASK_marc init -+>>>'
+  print'(/,a)', ' <<<+-  DAMASK_marc init -+>>>'
 
-  write(6,'(/,a)') ' Roters et al., Computational Materials Science 158:420–478, 2019'
+  print*, 'Roters et al., Computational Materials Science 158:420–478, 2019'
-  write(6,'(a)')   ' https://doi.org/10.1016/j.commatsci.2018.04.030'
+  print*, 'https://doi.org/10.1016/j.commatsci.2018.04.030'
 
-  write(6,'(/,a)') ' Version: '//DAMASKVERSION
+  print'(/,a)', ' Version: '//DAMASKVERSION
 
   ! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
 #if __INTEL_COMPILER >= 1800
-   write(6,'(/,a)') ' Compiled with: '//compiler_version()
+   print'(/,a)', ' Compiled with: '//compiler_version()
-   write(6,'(a)')   ' Compiler options: '//compiler_options()
+   print'(a)',   ' Compiler options: '//compiler_options()
 #else
-   write(6,'(/,a,i4.4,a,i8.8)') ' Compiled with Intel fortran version :', __INTEL_COMPILER,&
+   print'(/,a,i4.4,a,i8.8)', ' Compiled with Intel fortran version :', __INTEL_COMPILER,&
                                                         ', build date :', __INTEL_COMPILER_BUILD_DATE
 #endif
 
-  write(6,'(/,a)') ' Compiled on: '//__DATE__//' at '//__TIME__
+  print'(/,a)', ' Compiled on: '//__DATE__//' at '//__TIME__
 
   call date_and_time(values = dateAndTime)
-  write(6,'(/,a,2(i2.2,a),i4.4)') ' Date: ',dateAndTime(3),'/',dateAndTime(2),'/', dateAndTime(1)
+  print'(/,a,2(i2.2,a),i4.4)', ' Date: ',dateAndTime(3),'/',dateAndTime(2),'/', dateAndTime(1)
-  write(6,'(a,2(i2.2,a),i2.2)')   ' Time: ',dateAndTime(5),':', dateAndTime(6),':', dateAndTime(7)
+  print'(a,2(i2.2,a),i2.2)',   ' Time: ',dateAndTime(5),':', dateAndTime(6),':', dateAndTime(7)
 
   inquire(5, name=wd)
   wd = wd(1:scan(wd,'/',back=.true.))
   ierr = CHDIR(wd)
   if (ierr /= 0) then
-    write(6,'(a20,a,a16)') ' working directory "',trim(wd),'" does not exist'
+    print*, 'working directory "'//trim(wd)//'" does not exist'
     call quit(1)
   endif
   symmetricSolver = solverIsSymmetric()
@@ -258,14 +257,14 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
     debug_Marc                                                                                      ! pointer to Marc debug options
 
   if(debug_basic) then
-    write(6,'(a,/,i8,i8,i2)') ' MSC.MARC information on shape of element(2), IP:', m, nn
+    print'(a,/,i8,i8,i2)', ' MSC.MARC information on shape of element(2), IP:', m, nn
-    write(6,'(a,2(i1))')      ' Jacobian:                      ', ngens,ngens
+    print'(a,2(i1))',      ' Jacobian:                      ', ngens,ngens
-    write(6,'(a,i1)')         ' Direct stress:                 ', ndi
+    print'(a,i1)',         ' Direct stress:                 ', ndi
-    write(6,'(a,i1)')         ' Shear stress:                  ', nshear
+    print'(a,i1)',         ' Shear stress:                  ', nshear
-    write(6,'(a,i2)')         ' DoF:                           ', ndeg
+    print'(a,i2)',         ' DoF:                           ', ndeg
-    write(6,'(a,i2)')         ' Coordinates:                   ', ncrd
+    print'(a,i2)',         ' Coordinates:                   ', ncrd
-    write(6,'(a,i12)')        ' Nodes:                         ', nnode
+    print'(a,i12)',        ' Nodes:                         ', nnode
-    write(6,'(a,i1)')         ' Deformation gradient:          ', itel
+    print'(a,i1)',         ' Deformation gradient:          ', itel
     write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') ' Deformation gradient at t=n:', &
                                   transpose(ffn)
     write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') ' Deformation gradient at t=n+1:', &
@@ -278,7 +277,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   if (.not. CPFEM_init_done) then
     CPFEM_init_done = .true.
     call CPFEM_initAll
-    debug_Marc => debug_root%get('marc',defaultVal=emptyList)
+    debug_Marc => config_debug%get('marc',defaultVal=emptyList)
     debug_basic = debug_Marc%contains('basic')
   endif
 
@@ -296,22 +295,22 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
         lastIncConverged = .false.
         outdatedByNewInc = .false.
         lastLovl = lovl                                                                             ! pretend that this is NOT the first after a lovl change
-        write(6,'(a,i6,1x,i2)') '<< HYPELA2 >> start of analysis..! ',m(1),nn
+        print'(a,i6,1x,i2)', '<< HYPELA2 >> start of analysis..! ',m(1),nn
       else if (inc - theInc > 1) then                                                               ! >> restart of broken analysis <<
         lastIncConverged = .false.
         outdatedByNewInc = .false.
-        write(6,'(a,i6,1x,i2)') '<< HYPELA2 >> restart of analysis..! ',m(1),nn
+        print'(a,i6,1x,i2)', '<< HYPELA2 >> restart of analysis..! ',m(1),nn
       else                                                                                          ! >> just the next inc <<
         lastIncConverged = .true.
         outdatedByNewInc = .true.
-        write(6,'(a,i6,1x,i2)') '<< HYPELA2 >> new increment..! ',m(1),nn
+        print'(a,i6,1x,i2)', '<< HYPELA2 >> new increment..! ',m(1),nn
       endif
     else if ( timinc < theDelta ) then                                                              ! >> cutBack <<
       lastIncConverged = .false.
       outdatedByNewInc = .false.
       terminallyIll = .false.
       cycleCounter = -1                                                                             ! first calc step increments this to cycle = 0
-      write(6,'(a,i6,1x,i2)') '<< HYPELA2 >> cutback detected..! ',m(1),nn
+      print'(a,i6,1x,i2)', '<< HYPELA2 >> cutback detected..! ',m(1),nn
     endif                                                                                           ! convergence treatment end
     flush(6)
 

src/HDF5_utilities.f90

@@ -11,9 +11,9 @@ module HDF5_utilities
 #endif
 
   use prec
+  use parallelization
   use IO
   use rotations
-  use config
 
  implicit none
  public
@@ -88,7 +88,7 @@ subroutine HDF5_utilities_init
   integer         :: hdferr
   integer(SIZE_T) :: typeSize
 
-  write(6,'(/,a)') ' <<<+-  HDF5_Utilities init  -+>>>'
+  print'(/,a)', ' <<<+-  HDF5_Utilities init  -+>>>'
 
 !--------------------------------------------------------------------------------------------------
 !initialize HDF5 library and check if integer and float type size match
@@ -98,12 +98,12 @@ subroutine HDF5_utilities_init
   call h5tget_size_f(H5T_NATIVE_INTEGER,typeSize, hdferr)
   if (hdferr < 0) call IO_error(1,ext_msg='HDF5_Utilities_init: h5tget_size_f (int)')
   if (int(bit_size(0),SIZE_T)/=typeSize*8) &
-    call IO_error(0,ext_msg='Default integer size does not match H5T_NATIVE_INTEGER')
+    error stop 'Default integer size does not match H5T_NATIVE_INTEGER'
 
   call h5tget_size_f(H5T_NATIVE_DOUBLE,typeSize, hdferr)
   if (hdferr < 0) call IO_error(1,ext_msg='HDF5_Utilities_init: h5tget_size_f (double)')
   if (int(storage_size(0.0_pReal),SIZE_T)/=typeSize*8) &
-    call IO_error(0,ext_msg='pReal does not match H5T_NATIVE_DOUBLE')
+    error stop 'pReal does not match H5T_NATIVE_DOUBLE'
 
 end subroutine HDF5_utilities_init
 

src/IO.f90

@@ -22,19 +22,11 @@ module IO
                  '───────────────────'//&
                  '────────────'
 
-  ! Obsolete alias
-  interface IO_read_ASCII
-    module procedure IO_readlines
-  end interface IO_read_ASCII
-
   public :: &
     IO_init, &
     IO_read, &
     IO_readlines, &
-    IO_read_ASCII, &
-    IO_open_binary, &
     IO_isBlank, &
-    IO_getTag, &
     IO_stringPos, &
     IO_stringValue, &
     IO_intValue, &
@@ -51,11 +43,11 @@ contains
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief do self test
+!> @brief Do self test.
 !--------------------------------------------------------------------------------------------------
 subroutine IO_init
 
-  write(6,'(/,a)') ' <<<+-  IO init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  IO init  -+>>>'; flush(6)
 
   call selfTest
 
@@ -63,7 +55,7 @@ end subroutine IO_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief read ASCII file and split at EOL
+!> @brief Read ASCII file and split at EOL.
 !--------------------------------------------------------------------------------------------------
 function IO_readlines(fileName) result(fileContent)
 
@@ -114,7 +106,7 @@ end function IO_readlines
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief read ASCII file into a string
+!> @brief Read whole file.
 !> @details ensures that the string ends with a new line (expected UNIX behavior)
 !--------------------------------------------------------------------------------------------------
 function IO_read(fileName) result(fileContent)
@@ -146,40 +138,7 @@ end function IO_read
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief opens an existing file for reading or a new file for writing.
+!> @brief Identifiy strings without content.
-!> @details replaces an existing file when writing
-!--------------------------------------------------------------------------------------------------
-integer function IO_open_binary(fileName,mode)
-
-  character(len=*), intent(in)           :: fileName
-  character,        intent(in), optional :: mode
-
-  character :: m
-  integer   :: ierr
-
-  if (present(mode)) then
-    m = mode
-  else
-    m = 'r'
-  endif
-
-  if    (m == 'w') then
-    open(newunit=IO_open_binary, file=trim(fileName),&
-         status='replace',access='stream',action='write',iostat=ierr)
-    if (ierr /= 0) call IO_error(100,ext_msg='could not open file (w): '//trim(fileName))
-  elseif(m == 'r') then
-    open(newunit=IO_open_binary, file=trim(fileName),&
-         status='old',    access='stream',action='read', iostat=ierr)
-    if (ierr /= 0) call IO_error(100,ext_msg='could not open file (r): '//trim(fileName))
-  else
-    call IO_error(100,ext_msg='unknown access mode: '//m)
-  endif
-
-end function IO_open_binary
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief identifies strings without content
 !--------------------------------------------------------------------------------------------------
 logical pure function IO_isBlank(string)
 
@@ -194,34 +153,8 @@ end function IO_isBlank
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief get tagged content of string
+!> @brief Locate all whitespace-separated chunks in given string and returns array containing
-!--------------------------------------------------------------------------------------------------
+!! number them and the left/right position to be used by IO_xxxVal.
-pure function IO_getTag(string,openChar,closeChar)
-
-  character(len=*), intent(in)  :: string                                                           !< string to check for tag
-  character,        intent(in)  :: openChar, &                                                      !< indicates beginning of tag
-                                   closeChar                                                        !< indicates end of tag
-  character(len=:), allocatable :: IO_getTag
-
-  integer :: left,right
-
-  left  = scan(string,openChar)
-  right = merge(scan(string,closeChar), &
-                left + merge(scan(string(left+1:),openChar),0,len(string) > left), &
-                openChar /= closeChar)
-
-  foundTag: if (left == verify(string,IO_WHITESPACE) .and. right > left) then
-    IO_getTag = string(left+1:right-1)
-  else foundTag
-    IO_getTag = ''
-  endif foundTag
-
-end function IO_getTag
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief locates all whitespace-separated chunks in given string and returns array containing
-!! number them and the left/right position to be used by IO_xxxVal
 !! Array size is dynamically adjusted to number of chunks found in string
 !! IMPORTANT: first element contains number of chunks!
 !--------------------------------------------------------------------------------------------------
@@ -251,7 +184,7 @@ end function IO_stringPos
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief reads string value at myChunk from string
+!> @brief Read string value at myChunk from string.
 !--------------------------------------------------------------------------------------------------
 function IO_stringValue(string,chunkPos,myChunk)
 
@@ -271,7 +204,7 @@ end function IO_stringValue
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief reads integer value at myChunk from string
+!> @brief Read integer value at myChunk from string.
 !--------------------------------------------------------------------------------------------------
 integer function IO_intValue(string,chunkPos,myChunk)
 
@@ -285,7 +218,7 @@ end function IO_intValue
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief reads float value at myChunk from string
+!> @brief Read float value at myChunk from string.
 !--------------------------------------------------------------------------------------------------
 real(pReal) function IO_floatValue(string,chunkPos,myChunk)
 
@@ -299,7 +232,7 @@ end function IO_floatValue
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief changes characters in string to lower case
+!> @brief Convert characters in string to lower case.
 !--------------------------------------------------------------------------------------------------
 pure function IO_lc(string)
 
@@ -324,7 +257,7 @@ end function IO_lc
 
 
 !--------------------------------------------------------------------------------------------------
-! @brief Remove comments (characters beyond '#') and trailing space
+! @brief Remove comments (characters beyond '#') and trailing space.
 ! ToDo: Discuss name (the trim aspect is not clear)
 !--------------------------------------------------------------------------------------------------
 function IO_rmComment(line)
@@ -345,7 +278,7 @@ end function IO_rmComment
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief return verified integer value in given string
+!> @brief Return integer value from given string.
 !--------------------------------------------------------------------------------------------------
 integer function IO_stringAsInt(string)
 
@@ -366,7 +299,7 @@ end function IO_stringAsInt
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief return verified float value in given string
+!> @brief Return float value from given string.
 !--------------------------------------------------------------------------------------------------
 real(pReal) function IO_stringAsFloat(string)
 
@@ -387,7 +320,7 @@ end function IO_stringAsFloat
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief return verified logical value in given string
+!> @brief Return logical value from given string.
 !--------------------------------------------------------------------------------------------------
 logical function IO_stringAsBool(string)
 
@@ -406,7 +339,7 @@ end function IO_stringAsBool
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief write error statements to standard out and terminate the Marc/spectral run with exit #9xxx
+!> @brief Write error statements to standard out and terminate the run with exit #9xxx
 !--------------------------------------------------------------------------------------------------
 subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
 
@@ -635,7 +568,7 @@ end subroutine IO_error
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief writes warning statement to standard out
+!> @brief Write warning statement to standard out.
 !--------------------------------------------------------------------------------------------------
 subroutine IO_warning(warning_ID,el,ip,g,ext_msg)
 
@@ -717,56 +650,56 @@ end subroutine IO_warning
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief check correctness of some IO functions
+!> @brief Check correctness of some IO functions.
 !--------------------------------------------------------------------------------------------------
 subroutine selfTest
 
   integer, dimension(:), allocatable :: chunkPos
   character(len=:),      allocatable :: str
 
-  if(dNeq(1.0_pReal, IO_stringAsFloat('1.0')))      call IO_error(0,ext_msg='IO_stringAsFloat')
+  if(dNeq(1.0_pReal, IO_stringAsFloat('1.0')))      error stop 'IO_stringAsFloat'
-  if(dNeq(1.0_pReal, IO_stringAsFloat('1e0')))      call IO_error(0,ext_msg='IO_stringAsFloat')
+  if(dNeq(1.0_pReal, IO_stringAsFloat('1e0')))      error stop 'IO_stringAsFloat'
-  if(dNeq(0.1_pReal, IO_stringAsFloat('1e-1')))     call IO_error(0,ext_msg='IO_stringAsFloat')
+  if(dNeq(0.1_pReal, IO_stringAsFloat('1e-1')))     error stop 'IO_stringAsFloat'
 
-  if(3112019  /= IO_stringAsInt( '3112019'))        call IO_error(0,ext_msg='IO_stringAsInt')
+  if(3112019  /= IO_stringAsInt( '3112019'))        error stop 'IO_stringAsInt'
-  if(3112019  /= IO_stringAsInt(' 3112019'))        call IO_error(0,ext_msg='IO_stringAsInt')
+  if(3112019  /= IO_stringAsInt(' 3112019'))        error stop 'IO_stringAsInt'
-  if(-3112019 /= IO_stringAsInt('-3112019'))        call IO_error(0,ext_msg='IO_stringAsInt')
+  if(-3112019 /= IO_stringAsInt('-3112019'))        error stop 'IO_stringAsInt'
-  if(3112019  /= IO_stringAsInt('+3112019 '))       call IO_error(0,ext_msg='IO_stringAsInt')
+  if(3112019  /= IO_stringAsInt('+3112019 '))       error stop 'IO_stringAsInt'
 
-  if(.not. IO_stringAsBool(' true'))                call IO_error(0,ext_msg='IO_stringAsBool')
+  if(.not. IO_stringAsBool(' true'))                error stop 'IO_stringAsBool'
-  if(.not. IO_stringAsBool(' True '))               call IO_error(0,ext_msg='IO_stringAsBool')
+  if(.not. IO_stringAsBool(' True '))               error stop 'IO_stringAsBool'
-  if(      IO_stringAsBool(' false'))               call IO_error(0,ext_msg='IO_stringAsBool')
+  if(      IO_stringAsBool(' false'))               error stop 'IO_stringAsBool'
-  if(      IO_stringAsBool('False'))                call IO_error(0,ext_msg='IO_stringAsBool')
+  if(      IO_stringAsBool('False'))                error stop 'IO_stringAsBool'
 
-  if(any([1,1,1]     /= IO_stringPos('a')))         call IO_error(0,ext_msg='IO_stringPos')
+  if(any([1,1,1]     /= IO_stringPos('a')))         error stop 'IO_stringPos'
-  if(any([2,2,3,5,5] /= IO_stringPos(' aa b')))     call IO_error(0,ext_msg='IO_stringPos')
+  if(any([2,2,3,5,5] /= IO_stringPos(' aa b')))     error stop 'IO_stringPos'
 
   str=' 1.0 xxx'
   chunkPos = IO_stringPos(str)
-  if(dNeq(1.0_pReal,IO_floatValue(str,chunkPos,1))) call IO_error(0,ext_msg='IO_floatValue')
+  if(dNeq(1.0_pReal,IO_floatValue(str,chunkPos,1))) error stop 'IO_floatValue'
 
   str='M 3112019 F'
   chunkPos = IO_stringPos(str)
-  if(3112019 /= IO_intValue(str,chunkPos,2))        call IO_error(0,ext_msg='IO_intValue')
+  if(3112019 /= IO_intValue(str,chunkPos,2))        error stop 'IO_intValue'
 
-  if(.not. IO_isBlank('  '))                        call IO_error(0,ext_msg='IO_isBlank/1')
+  if(.not. IO_isBlank('  '))                        error stop 'IO_isBlank/1'
-  if(.not. IO_isBlank('  #isBlank'))                call IO_error(0,ext_msg='IO_isBlank/2')
+  if(.not. IO_isBlank('  #isBlank'))                error stop 'IO_isBlank/2'
-  if(      IO_isBlank('  i#s'))                     call IO_error(0,ext_msg='IO_isBlank/3')
+  if(      IO_isBlank('  i#s'))                     error stop 'IO_isBlank/3'
 
   str = IO_rmComment('#')
-  if (str /= ''   .or. len(str) /= 0)               call IO_error(0,ext_msg='IO_rmComment/1')
+  if (str /= ''   .or. len(str) /= 0)               error stop 'IO_rmComment/1'
   str = IO_rmComment(' #')
-  if (str /= ''   .or. len(str) /= 0)               call IO_error(0,ext_msg='IO_rmComment/2')
+  if (str /= ''   .or. len(str) /= 0)               error stop 'IO_rmComment/2'
   str = IO_rmComment(' # ')
-  if (str /= ''   .or. len(str) /= 0)               call IO_error(0,ext_msg='IO_rmComment/3')
+  if (str /= ''   .or. len(str) /= 0)               error stop 'IO_rmComment/3'
   str = IO_rmComment(' # a')
-  if (str /= ''   .or. len(str) /= 0)               call IO_error(0,ext_msg='IO_rmComment/4')
+  if (str /= ''   .or. len(str) /= 0)               error stop 'IO_rmComment/4'
   str = IO_rmComment(' # a')
-  if (str /= ''   .or. len(str) /= 0)               call IO_error(0,ext_msg='IO_rmComment/5')
+  if (str /= ''   .or. len(str) /= 0)               error stop 'IO_rmComment/5'
   str = IO_rmComment(' a#')
-  if (str /= ' a' .or. len(str) /= 2)               call IO_error(0,ext_msg='IO_rmComment/6')
+  if (str /= ' a' .or. len(str) /= 2)               error stop 'IO_rmComment/6'
   str = IO_rmComment(' ab #')
-  if (str /= ' ab'.or. len(str) /= 3)               call IO_error(0,ext_msg='IO_rmComment/7')
+  if (str /= ' ab'.or. len(str) /= 3)               error stop 'IO_rmComment/7'
 
 end subroutine selfTest
 

src/YAML_parse.f90

@@ -11,27 +11,39 @@ module YAML_parse
 
   implicit none
   private
- 
+
   public :: &
-    YAML_init, &
+    YAML_parse_init, &
-    parse_flow, &
+    YAML_parse_file
-    to_flow
 
 contains
 
 !--------------------------------------------------------------------------------------------------
-!> @brief do sanity checks
+!> @brief Do sanity checks.
 !--------------------------------------------------------------------------------------------------
-subroutine YAML_init
+subroutine YAML_parse_init
 
   call selfTest
 
-end subroutine YAML_init
+end subroutine YAML_parse_init
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Parse a YAML file into a a structure of nodes.
+!--------------------------------------------------------------------------------------------------
+function YAML_parse_file(fname) result(node)
+
+  character(len=*), intent(in) :: fname
+  class (tNode), pointer :: node
+
+  node => parse_flow(to_flow(IO_read(fname)))
+
+end function YAML_parse_file
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief reads the flow style string and stores it in the form of dictionaries, lists and scalars.
-!> @details  A node type pointer can either point to a dictionary, list or scalar type entities.
+!> @details A node type pointer can either point to a dictionary, list or scalar type entities.
 !--------------------------------------------------------------------------------------------------
 recursive function parse_flow(YAML_flow) result(node)
 
@@ -47,7 +59,7 @@ recursive function parse_flow(YAML_flow) result(node)
     e, &                                                                                            ! end position of dictionary or list
     s, &                                                                                            ! start position of dictionary or list
     d                                                                                               ! position of key: value separator (':')
-  
+
   flow_string = trim(adjustl(YAML_flow(:)))
   if (len_trim(flow_string) == 0) then
     node => emptyDict
@@ -57,12 +69,12 @@ recursive function parse_flow(YAML_flow) result(node)
     allocate(tDict::node)
     do while (e < len_trim(flow_string))
       s = e
-      d = s + scan(flow_string(s+1:),':')                                
+      d = s + scan(flow_string(s+1:),':')
-      e = d + find_end(flow_string(d+1:),'}')                            
+      e = d + find_end(flow_string(d+1:),'}')
 
       key = trim(adjustl(flow_string(s+1:d-1)))
       myVal => parse_flow(flow_string(d+1:e-1))                                                     ! parse items (recursively)
-                                                                         
+
       select type (node)
         class is (tDict)
           call node%set(key,myVal)
@@ -208,7 +220,7 @@ logical function isKey(line)
   if(len(IO_rmComment(line)) == 0) then
     isKey = .false.
   else
-    isKey = IO_rmComment(line(len(IO_rmComment(line)):len(IO_rmComment(line)))) == ':' & 
+    isKey = IO_rmComment(line(len(IO_rmComment(line)):len(IO_rmComment(line)))) == ':' &
                                                                 .and. .not. isFlow(line)
   endif
 
@@ -224,19 +236,19 @@ recursive subroutine line_isFlow(flow,s_flow,line)
   character(len=*), intent(inout) :: flow                                                           !< YAML in flow style only
   integer,          intent(inout) :: s_flow                                                         !< start position in flow
   character(len=*), intent(in)    :: line
- 
+
   integer :: &
     s, &
     list_chunk, &
     dict_chunk
-  
+
   if(index(adjustl(line),'[') == 1) then
     s = index(line,'[')
     flow(s_flow:s_flow) = '['
     s_flow = s_flow +1
     do while(s < len_trim(line))
       list_chunk = s + find_end(line(s+1:),']')
-      if(iskeyValue(line(s+1:list_chunk-1))) then                                       
+      if(iskeyValue(line(s+1:list_chunk-1))) then
         flow(s_flow:s_flow) = '{'
         s_flow = s_flow +1
         call keyValue_toFlow(flow,s_flow,line(s+1:list_chunk-1))
@@ -252,10 +264,10 @@ recursive subroutine line_isFlow(flow,s_flow,line)
       s = s + find_end(line(s+1:),']')
     enddo
     s_flow = s_flow - 1
-    if (flow(s_flow-1:s_flow-1) == ',') s_flow = s_flow - 1 
+    if (flow(s_flow-1:s_flow-1) == ',') s_flow = s_flow - 1
     flow(s_flow:s_flow) = ']'
     s_flow = s_flow+1
-  
+
   elseif(index(adjustl(line),'{') == 1) then
     s = index(line,'{')
     flow(s_flow:s_flow) = '{'
@@ -275,21 +287,21 @@ recursive subroutine line_isFlow(flow,s_flow,line)
   else
     call line_toFlow(flow,s_flow,line)
   endif
- 
+
 end subroutine line_isFlow
 
 
 !-------------------------------------------------------------------------------------------------
 ! @brief reads a line of YAML block of type <key>: <value> and places it in the YAML flow style structure
-! @details Makes sure that the <value> is consistent with the input required in DAMASK YAML parser 
+! @details Makes sure that the <value> is consistent with the input required in DAMASK YAML parser
 !-------------------------------------------------------------------------------------------------
 recursive subroutine keyValue_toFlow(flow,s_flow,line)
- 
+
   character(len=*), intent(inout) :: flow                                                           !< YAML in flow style only
   integer,          intent(inout) :: s_flow                                                         !< start position in flow
   character(len=*), intent(in)    :: line
-  
+
-  character(len=:), allocatable   :: line_asStandard                                                ! standard form of <key>: <value> 
+  character(len=:), allocatable   :: line_asStandard                                                ! standard form of <key>: <value>
   integer :: &
     d_flow, &
     col_pos, &
@@ -318,7 +330,7 @@ subroutine line_toFlow(flow,s_flow,line)
   character(len=*), intent(inout) :: flow                                                           !< YAML in flow style only
   integer,          intent(inout) :: s_flow                                                         !< start position in flow
   character(len=*), intent(in)    :: line
-  
+
   integer :: &
     d_flow
 
@@ -398,7 +410,7 @@ recursive subroutine lst(blck,flow,s_blck,s_flow,offset)
 
     if(isScalar(line) .or. isFlow(line)) then
       flow(s_flow:s_flow+1) = ', '
-      s_flow = s_flow +2 
+      s_flow = s_flow + 2
     endif
 
   end do
@@ -441,7 +453,7 @@ recursive subroutine dct(blck,flow,s_blck,s_flow,offset)
     elseif(indentDepth(line,offset) < indent) then
       if(isScalar(line) .or. isFlow(line) .and. previous_isKey) &
         call IO_error(701,ext_msg=line)
-      offset = 0                                                                                    
+      offset = 0
       exit                                                                                          ! job done (lower level)
     elseif(indentDepth(line,offset) > indent .or. isListItem(line)) then
       offset = 0
@@ -455,20 +467,20 @@ recursive subroutine dct(blck,flow,s_blck,s_flow,offset)
         flow(s_flow-1:s_flow) = ', '
         s_flow = s_flow + 1
       endif
-    
+
       if(isKeyValue(line)) then
         call keyValue_toFlow(flow,s_flow,line)
       else
         call line_toFlow(flow,s_flow,line)
       endif
-      
+
       s_blck = e_blck +2
     end if
 
     if(isScalar(line) .or. isKeyValue(line)) then
       flow(s_flow:s_flow) = ','
       s_flow = s_flow + 1
-      previous_isKey = .false.                                                
+      previous_isKey = .false.
     else
       previous_isKey = .true.
     endif
@@ -540,7 +552,7 @@ function to_flow(blck)
                                    s_flow, &                                                        !< start position in flow
                                    offset, &                                                        !< counts leading '- ' in nested lists
                                    end_line
-  if(isFlow(blck)) then                                                                       
+  if(isFlow(blck)) then
     to_flow = trim(adjustl(blck))
   else
     allocate(character(len=len(blck)*2)::to_flow)
@@ -552,43 +564,45 @@ function to_flow(blck)
     to_flow = trim(to_flow(:s_flow-1))
   endif
     end_line = index(to_flow,IO_EOL)
-    if(end_line > 0) to_flow = to_flow(:end_line-1) 
+    if(end_line > 0) to_flow = to_flow(:end_line-1)
 
 end function to_flow
 
 
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest()
+!> @brief Check correctness of some YAML functions.
+!--------------------------------------------------------------------------------------------------
+subroutine selfTest
 
-  if (indentDepth(' a') /= 1)     call IO_error(0,ext_msg='indentDepth')
+  if (indentDepth(' a') /= 1)     error stop 'indentDepth'
-  if (indentDepth('a')  /= 0)     call IO_error(0,ext_msg='indentDepth')
+  if (indentDepth('a')  /= 0)     error stop 'indentDepth'
-  if (indentDepth('x ') /= 0)     call IO_error(0,ext_msg='indentDepth')
+  if (indentDepth('x ') /= 0)     error stop 'indentDepth'
 
-  if (      isFlow(' a'))         call IO_error(0,ext_msg='isFLow')
+  if (      isFlow(' a'))         error stop 'isFLow'
-  if (.not. isFlow('{'))          call IO_error(0,ext_msg='isFlow')
+  if (.not. isFlow('{'))          error stop 'isFlow'
-  if (.not. isFlow(' ['))         call IO_error(0,ext_msg='isFlow')
+  if (.not. isFlow(' ['))         error stop 'isFlow'
 
-  if (      isListItem(' a'))     call IO_error(0,ext_msg='isListItem')
+  if (      isListItem(' a'))     error stop 'isListItem'
-  if (      isListItem(' -b'))    call IO_error(0,ext_msg='isListItem')
+  if (      isListItem(' -b'))    error stop 'isListItem'
-  if (.not. isListItem('- a '))   call IO_error(0,ext_msg='isListItem')
+  if (.not. isListItem('- a '))   error stop 'isListItem'
-  if (.not. isListItem('- -a '))  call IO_error(0,ext_msg='isListItem')
+  if (.not. isListItem('- -a '))  error stop 'isListItem'
 
-  if (      isKeyValue(' a'))     call IO_error(0,ext_msg='isKeyValue')
+  if (      isKeyValue(' a'))     error stop 'isKeyValue'
-  if (      isKeyValue(' a: '))   call IO_error(0,ext_msg='isKeyValue')
+  if (      isKeyValue(' a: '))   error stop 'isKeyValue'
-  if (.not. isKeyValue(' a: b'))  call IO_error(0,ext_msg='isKeyValue')
+  if (.not. isKeyValue(' a: b'))  error stop 'isKeyValue'
 
-  if (      isKey(' a'))          call IO_error(0,ext_msg='isKey')
+  if (      isKey(' a'))          error stop 'isKey'
-  if (      isKey('{a:b}'))       call IO_error(0,ext_msg='isKey') 
+  if (      isKey('{a:b}'))       error stop 'isKey'
-  if (      isKey(' a:b'))        call IO_error(0,ext_msg='isKey')
+  if (      isKey(' a:b'))        error stop 'isKey'
-  if (.not. isKey(' a: '))        call IO_error(0,ext_msg='isKey')
+  if (.not. isKey(' a: '))        error stop 'isKey'
-  if (.not. isKey(' a:'))         call IO_error(0,ext_msg='isKey')
+  if (.not. isKey(' a:'))         error stop 'isKey'
-  if (.not. isKey(' a: #'))       call IO_error(0,ext_msg='isKey')
+  if (.not. isKey(' a: #'))       error stop 'isKey'
 
-  if(       isScalar('a:  '))     call IO_error(0,ext_msg='isScalar')
+  if(       isScalar('a:  '))     error stop 'isScalar'
-  if(       isScalar('a: b'))     call IO_error(0,ext_msg='isScalar')
+  if(       isScalar('a: b'))     error stop 'isScalar'
-  if(       isScalar('{a:b}'))    call IO_error(0,ext_msg='isScalar')
+  if(       isScalar('{a:b}'))    error stop 'isScalar'
-  if(       isScalar('- a:'))     call IO_error(0,ext_msg='isScalar')
+  if(       isScalar('- a:'))     error stop 'isScalar'
-  if(.not.  isScalar('   a'))     call IO_error(0,ext_msg='isScalar')
+  if(.not.  isScalar('   a'))     error stop 'isScalar'
 
   basic_list: block
   character(len=*), parameter :: block_list = &
@@ -602,8 +616,8 @@ subroutine selfTest()
   character(len=*), parameter :: flow_list = &
     "[Casablanca, North by Northwest]"
 
-  if (.not. to_flow(block_list)         == flow_list)     call IO_error(0,ext_msg='to_flow')
+  if (.not. to_flow(block_list)         == flow_list) error stop 'to_flow'
-  if (.not. to_flow(block_list_newline) == flow_list)     call IO_error(0,ext_msg='to_flow')
+  if (.not. to_flow(block_list_newline) == flow_list) error stop 'to_flow'
   end block basic_list
 
   basic_dict: block
@@ -618,10 +632,10 @@ subroutine selfTest()
   character(len=*), parameter :: flow_dict = &
     "{aa: Casablanca, bb: North by Northwest}"
 
-  if (.not. to_flow(block_dict)         == flow_dict)     call IO_error(0,ext_msg='to_flow')
+  if (.not. to_flow(block_dict)         == flow_dict) error stop 'to_flow'
-  if (.not. to_flow(block_dict_newline) == flow_dict)     call IO_error(0,ext_msg='to_flow')
+  if (.not. to_flow(block_dict_newline) == flow_dict) error stop 'to_flow'
   end block basic_dict
-  
+
   basic_flow: block
   character(len=*), parameter :: flow_braces = &
     " source: [{param: 1}, {param: 2}, {param: 3}, {param: 4}]"//IO_EOL
@@ -629,9 +643,9 @@ subroutine selfTest()
     " source: [param: 1, {param: 2}, param: 3, {param: 4}]"//IO_EOL
   character(len=*), parameter :: flow = &
     "{source: [{param: 1}, {param: 2}, {param: 3}, {param: 4}]}"
- 
+
-  if (.not. to_flow(flow_braces)        == flow)           call IO_error(0,ext_msg='to_flow')
+  if (.not. to_flow(flow_braces)        == flow) error stop 'to_flow'
-  if (.not. to_flow(flow_mixed_braces)  == flow)           call IO_error(0,ext_msg='to_flow')
+  if (.not. to_flow(flow_mixed_braces)  == flow) error stop 'to_flow'
   end block basic_flow
 
   basic_mixed: block
@@ -644,8 +658,8 @@ subroutine selfTest()
     "  - {param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}"//IO_EOL
   character(len=*), parameter :: mixed_flow = &
     "{aa: [{param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}, {c: d}], bb: [{param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}]}"
- 
+
-  if(.not. to_flow(block_flow)           == mixed_flow)     call IO_error(0,ext_msg='to_flow')
+  if(.not. to_flow(block_flow) == mixed_flow)    error stop 'to_flow'
   end block basic_mixed
 
 end subroutine selfTest

src/YAML_types.f90

@@ -185,11 +185,11 @@ module YAML_types
 contains
 
 !--------------------------------------------------------------------------------------------------
-!> @brief do sanity checks
+!> @brief Do sanity checks.
 !--------------------------------------------------------------------------------------------------
 subroutine YAML_types_init
 
-  write(6,'(/,a)') ' <<<+-  YAML_types init  -+>>>'
+  print'(/,a)', ' <<<+-  YAML_types init  -+>>>'
 
   call selfTest
 
@@ -197,7 +197,7 @@ end subroutine YAML_types_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief check correctness of some type bound procedures
+!> @brief Check correctness of some type bound procedures.
 !--------------------------------------------------------------------------------------------------
 subroutine selfTest
 
@@ -207,11 +207,11 @@ subroutine selfTest
   select type(s1)
     class is(tScalar)
       s1 = '1'
-      if(s1%asInt() /= 1)              call IO_error(0,ext_msg='tScalar_asInt')
+      if(s1%asInt() /= 1)              error stop 'tScalar_asInt'
-      if(dNeq(s1%asFloat(),1.0_pReal)) call IO_error(0,ext_msg='tScalar_asFloat')
+      if(dNeq(s1%asFloat(),1.0_pReal)) error stop 'tScalar_asFloat'
       s1 = 'true'
-      if(.not. s1%asBool())            call IO_error(0,ext_msg='tScalar_asBool')
+      if(.not. s1%asBool())            error stop 'tScalar_asBool'
-      if(s1%asString() /= 'true')      call IO_error(0,ext_msg='tScalar_asString')
+      if(s1%asString() /= 'true')      error stop 'tScalar_asString'
   end select
 
   block
@@ -232,18 +232,18 @@ subroutine selfTest
         call l1%append(s1)
         call l1%append(s2)
         n => l1
-        if(any(l1%asInts() /= [2,3]))                      call IO_error(0,ext_msg='tList_asInts')
+        if(any(l1%asInts() /= [2,3]))                      error stop 'tList_asInts'
-        if(any(dNeq(l1%asFloats(),[2.0_pReal,3.0_pReal]))) call IO_error(0,ext_msg='tList_asFloats')
+        if(any(dNeq(l1%asFloats(),[2.0_pReal,3.0_pReal]))) error stop 'tList_asFloats'
-        if(n%get_asInt(1) /= 2)                            call IO_error(0,ext_msg='byIndex_asInt')
+        if(n%get_asInt(1) /= 2)                            error stop 'byIndex_asInt'
-        if(dNeq(n%get_asFloat(2),3.0_pReal))               call IO_error(0,ext_msg='byIndex_asFloat')
+        if(dNeq(n%get_asFloat(2),3.0_pReal))               error stop 'byIndex_asFloat'
     endselect
 
     allocate(tList::l2)
     select type(l2)
       class is(tList)
         call l2%append(l1)
-        if(any(l2%get_asInts(1) /= [2,3]))                      call IO_error(0,ext_msg='byIndex_asInts')
+        if(any(l2%get_asInts(1) /= [2,3]))                      error stop 'byIndex_asInts'
-        if(any(dNeq(l2%get_asFloats(1),[2.0_pReal,3.0_pReal]))) call IO_error(0,ext_msg='byIndex_asFloats')
+        if(any(dNeq(l2%get_asFloats(1),[2.0_pReal,3.0_pReal]))) error stop 'byIndex_asFloats'
         n => l2
     end select
     deallocate(n)
@@ -265,10 +265,10 @@ subroutine selfTest
      call l1%append(s2)
      n => l1
 
-     if(any(l1%asBools() .neqv. [.true., .false.])) call IO_error(0,ext_msg='tList_asBools')
+     if(any(l1%asBools() .neqv. [.true., .false.])) error stop 'tList_asBools'
-     if(any(l1%asStrings() /=   ['true ','False'])) call IO_error(0,ext_msg='tList_asStrings')
+     if(any(l1%asStrings() /=   ['true ','False'])) error stop 'tList_asStrings'
-     if(n%get_asBool(2))                            call IO_error(0,ext_msg='byIndex_asBool')
+     if(n%get_asBool(2))                            error stop 'byIndex_asBool'
-     if(n%get_asString(1) /= 'true')                call IO_error(0,ext_msg='byIndex_asString')
+     if(n%get_asString(1) /= 'true')                error stop 'byIndex_asString'
   end block
 
 end subroutine selfTest

src/base64.f90

@@ -27,7 +27,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine base64_init
 
-  write(6,'(/,a)') ' <<<+-  base64 init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  base64 init  -+>>>'; flush(6)
 
   call selfTest
 
@@ -167,59 +167,59 @@ subroutine selfTest
   character(len=*), parameter :: zero_to_three = 'AAECAw=='
 
   ! https://en.wikipedia.org/wiki/Base64#Output_padding
-  if(base64_nChar(20_pI64) /= 28_pI64) call IO_error(0,ext_msg='base64_nChar/20/28')
+  if(base64_nChar(20_pI64) /= 28_pI64) error stop 'base64_nChar/20/28'
-  if(base64_nChar(19_pI64) /= 28_pI64) call IO_error(0,ext_msg='base64_nChar/19/28')
+  if(base64_nChar(19_pI64) /= 28_pI64) error stop 'base64_nChar/19/28'
-  if(base64_nChar(18_pI64) /= 24_pI64) call IO_error(0,ext_msg='base64_nChar/18/24')
+  if(base64_nChar(18_pI64) /= 24_pI64) error stop 'base64_nChar/18/24'
-  if(base64_nChar(17_pI64) /= 24_pI64) call IO_error(0,ext_msg='base64_nChar/17/24')
+  if(base64_nChar(17_pI64) /= 24_pI64) error stop 'base64_nChar/17/24'
-  if(base64_nChar(16_pI64) /= 24_pI64) call IO_error(0,ext_msg='base64_nChar/16/24')
+  if(base64_nChar(16_pI64) /= 24_pI64) error stop 'base64_nChar/16/24'
 
-  if(base64_nByte(4_pI64)  /= 3_pI64)  call IO_error(0,ext_msg='base64_nByte/4/3')
+  if(base64_nByte(4_pI64)  /= 3_pI64)  error stop 'base64_nByte/4/3'
-  if(base64_nByte(8_pI64)  /= 6_pI64)  call IO_error(0,ext_msg='base64_nByte/8/6')
+  if(base64_nByte(8_pI64)  /= 6_pI64)  error stop 'base64_nByte/8/6'
 
   bytes = base64_to_bytes(zero_to_three)
-  if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) call IO_error(0,ext_msg='base64_to_bytes//')
+  if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) error stop 'base64_to_bytes//'
 
   bytes = base64_to_bytes(zero_to_three,e=1_pI64)
-  if(any(bytes /= int([0],C_SIGNED_CHAR))       .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes//1')
+  if(any(bytes /= int([0],C_SIGNED_CHAR))       .or. size(bytes) /= 1) error stop 'base64_to_bytes//1'
   bytes = base64_to_bytes(zero_to_three,e=2_pI64)
-  if(any(bytes /= int([0,1],C_SIGNED_CHAR))     .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes//2')
+  if(any(bytes /= int([0,1],C_SIGNED_CHAR))     .or. size(bytes) /= 2) error stop 'base64_to_bytes//2'
   bytes = base64_to_bytes(zero_to_three,e=3_pI64)
-  if(any(bytes /= int([0,1,2],C_SIGNED_CHAR))   .or. size(bytes) /= 3) call IO_error(0,ext_msg='base64_to_bytes//3')
+  if(any(bytes /= int([0,1,2],C_SIGNED_CHAR))   .or. size(bytes) /= 3) error stop 'base64_to_bytes//3'
   bytes = base64_to_bytes(zero_to_three,e=4_pI64)
-  if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) call IO_error(0,ext_msg='base64_to_bytes//4')
+  if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) error stop 'base64_to_bytes//4'
 
   bytes = base64_to_bytes(zero_to_three,s=1_pI64)
-  if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) call IO_error(0,ext_msg='base64_to_bytes/1/')
+  if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) error stop 'base64_to_bytes/1/'
   bytes = base64_to_bytes(zero_to_three,s=2_pI64)
-  if(any(bytes /= int([1,2,3],C_SIGNED_CHAR))   .or. size(bytes) /= 3) call IO_error(0,ext_msg='base64_to_bytes/2/')
+  if(any(bytes /= int([1,2,3],C_SIGNED_CHAR))   .or. size(bytes) /= 3) error stop 'base64_to_bytes/2/'
   bytes = base64_to_bytes(zero_to_three,s=3_pI64)
-  if(any(bytes /= int([2,3],C_SIGNED_CHAR))     .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes/3/')
+  if(any(bytes /= int([2,3],C_SIGNED_CHAR))     .or. size(bytes) /= 2) error stop 'base64_to_bytes/3/'
   bytes = base64_to_bytes(zero_to_three,s=4_pI64)
-  if(any(bytes /= int([3],C_SIGNED_CHAR))       .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/4/')
+  if(any(bytes /= int([3],C_SIGNED_CHAR))       .or. size(bytes) /= 1) error stop 'base64_to_bytes/4/'
 
   bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=1_pI64)
-  if(any(bytes /= int([0],C_SIGNED_CHAR))       .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/1/1')
+  if(any(bytes /= int([0],C_SIGNED_CHAR))       .or. size(bytes) /= 1) error stop 'base64_to_bytes/1/1'
   bytes = base64_to_bytes(zero_to_three,s=2_pI64,e=2_pI64)
-  if(any(bytes /= int([1],C_SIGNED_CHAR))       .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/2/2')
+  if(any(bytes /= int([1],C_SIGNED_CHAR))       .or. size(bytes) /= 1) error stop 'base64_to_bytes/2/2'
   bytes = base64_to_bytes(zero_to_three,s=3_pI64,e=3_pI64)
-  if(any(bytes /= int([2],C_SIGNED_CHAR))       .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/3/3')
+  if(any(bytes /= int([2],C_SIGNED_CHAR))       .or. size(bytes) /= 1) error stop 'base64_to_bytes/3/3'
   bytes = base64_to_bytes(zero_to_three,s=4_pI64,e=4_pI64)
-  if(any(bytes /= int([3],C_SIGNED_CHAR))       .or. size(bytes) /= 1) call IO_error(0,ext_msg='base64_to_bytes/4/4')
+  if(any(bytes /= int([3],C_SIGNED_CHAR))       .or. size(bytes) /= 1) error stop 'base64_to_bytes/4/4'
 
   bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=2_pI64)
-  if(any(bytes /= int([0,1],C_SIGNED_CHAR))     .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes/1/2')
+  if(any(bytes /= int([0,1],C_SIGNED_CHAR))     .or. size(bytes) /= 2) error stop 'base64_to_bytes/1/2'
   bytes = base64_to_bytes(zero_to_three,s=2_pI64,e=3_pI64)
-  if(any(bytes /= int([1,2],C_SIGNED_CHAR))     .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes/2/3')
+  if(any(bytes /= int([1,2],C_SIGNED_CHAR))     .or. size(bytes) /= 2) error stop 'base64_to_bytes/2/3'
   bytes = base64_to_bytes(zero_to_three,s=3_pI64,e=4_pI64)
-  if(any(bytes /= int([2,3],C_SIGNED_CHAR))     .or. size(bytes) /= 2) call IO_error(0,ext_msg='base64_to_bytes/3/4')
+  if(any(bytes /= int([2,3],C_SIGNED_CHAR))     .or. size(bytes) /= 2) error stop 'base64_to_bytes/3/4'
 
   bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=3_pI64)
-  if(any(bytes /= int([0,1,2],C_SIGNED_CHAR))   .or. size(bytes) /= 3) call IO_error(0,ext_msg='base64_to_bytes/1/3')
+  if(any(bytes /= int([0,1,2],C_SIGNED_CHAR))   .or. size(bytes) /= 3) error stop 'base64_to_bytes/1/3'
   bytes = base64_to_bytes(zero_to_three,s=2_pI64,e=4_pI64)
-  if(any(bytes /= int([1,2,3],C_SIGNED_CHAR))   .or. size(bytes) /= 3) call IO_error(0,ext_msg='base64_to_bytes/2/4')
+  if(any(bytes /= int([1,2,3],C_SIGNED_CHAR))   .or. size(bytes) /= 3) error stop 'base64_to_bytes/2/4'
 
   bytes = base64_to_bytes(zero_to_three,s=1_pI64,e=4_pI64)
-  if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) call IO_error(0,ext_msg='base64_to_bytes/1/4')
+  if(any(bytes /= int([0,1,2,3],C_SIGNED_CHAR)) .or. size(bytes) /= 4) error stop 'base64_to_bytes/1/4'
 
 end subroutine selfTest
 

src/commercialFEM_fileList.f90

@@ -3,6 +3,7 @@
 !> @brief all DAMASK files without solver
 !> @details List of files needed by MSC.Marc
 !--------------------------------------------------------------------------------------------------
+#include "parallelization.f90"
 #include "IO.f90"
 #include "YAML_types.f90"
 #include "YAML_parse.f90"

src/config.f90

@@ -2,7 +2,7 @@
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief Reads in the material, numerics & debug configuration from their respective file
 !> @details Reads the material configuration file, where solverJobName.yaml takes
-!! precedence over material.yaml. 
+!! precedence over material.yaml.
 !--------------------------------------------------------------------------------------------------
 module config
   use prec
@@ -15,22 +15,14 @@ module config
 #include <petsc/finclude/petscsys.h>
    use petscsys
 #endif
-!$ use OMP_LIB
 
   implicit none
   private
 
   class(tNode), pointer, public :: &
-    material_root, &
+    config_material, &
-    numerics_root, &
+    config_numerics, &
-    debug_root
+    config_debug
-
-  integer, protected, public :: &
-    worldrank                  = 0, &                                                               !< MPI worldrank (/=0 for MPI simulations only)
-    worldsize                  = 1                                                                  !< MPI worldsize (/=1 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
-
 
   public :: &
     config_init, &
@@ -39,27 +31,26 @@ module config
 contains
 
 !--------------------------------------------------------------------------------------------------
-!> @brief calls subroutines that reads material, numerics and debug configuration files
+!> @brief Real *.yaml configuration files.
 !--------------------------------------------------------------------------------------------------
 subroutine config_init
 
-  write(6,'(/,a)') ' <<<+-  config init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  config init  -+>>>'; flush(6)
-  
+
   call parse_material
   call parse_numerics
   call parse_debug
 
-  
 end subroutine config_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief reads material.yaml
+!> @brief Read material.yaml or <jobname>.yaml.
 !--------------------------------------------------------------------------------------------------
 subroutine parse_material
 
   logical :: fileExists
-  character(len=:), allocatable :: fname,flow
+  character(len=:), allocatable :: fname
 
   fname = getSolverJobName()//'.yaml'
   inquire(file=fname,exist=fileExists)
@@ -68,88 +59,54 @@ subroutine parse_material
     inquire(file=fname,exist=fileExists)
     if(.not. fileExists) call IO_error(100,ext_msg=fname)
   endif
-
+  print*, 'reading '//fname; flush(6)
-  write(6,'(/,a)') ' reading '//fname; flush(6)
+  config_material => YAML_parse_file(fname)
-  flow = to_flow(IO_read(fname))
-  material_root => parse_flow(flow)
 
 end subroutine parse_material
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief reads in parameters from numerics.yaml and sets openMP related parameters. Also does
+!> @brief Read numerics.yaml.
-! a sanity check
 !--------------------------------------------------------------------------------------------------
 subroutine parse_numerics
 
-!$ integer :: gotDAMASK_NUM_THREADS = 1
-  integer :: ierr
-  character(len=:), allocatable :: &
-    numerics_inFlow
   logical :: fexist
-!$ character(len=6) DAMASK_NumThreadsString                                                         ! environment variable DAMASK_NUM_THREADS
 
-#ifdef PETSc
+  config_numerics => emptyDict
-  call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr)
-  call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,ierr);CHKERRQ(ierr)
-#endif
-
-!$ call GET_ENVIRONMENT_VARIABLE(NAME='DAMASK_NUM_THREADS',VALUE=DAMASK_NumThreadsString,STATUS=gotDAMASK_NUM_THREADS)   ! get environment variable DAMASK_NUM_THREADS...
-!$ if(gotDAMASK_NUM_THREADS /= 0) then                                                              ! could not get number of threads, set it to 1
-!$   call IO_warning(35,ext_msg='BEGIN:'//DAMASK_NumThreadsString//':END')
-!$   DAMASK_NumThreadsInt = 1_4
-!$ else
-!$   read(DAMASK_NumThreadsString,'(i6)') DAMASK_NumThreadsInt                                      ! read as integer
-!$   if (DAMASK_NumThreadsInt < 1_4) DAMASK_NumThreadsInt = 1_4                                     ! in case of string conversion fails, set it to one
-!$ endif
-!$ call omp_set_num_threads(DAMASK_NumThreadsInt)                                                   ! set number of threads for parallel execution
-
-  numerics_root => emptyDict
   inquire(file='numerics.yaml', exist=fexist)
-  
   if (fexist) then
-    write(6,'(a,/)') ' using values from config.yaml file'
+    print*, 'reading numerics.yaml'; flush(6)
-    flush(6)
+    config_numerics => YAML_parse_file('numerics.yaml')
-    numerics_inFlow = to_flow(IO_read('numerics.yaml'))
-    numerics_root =>  parse_flow(numerics_inFlow)
   endif
 
-!--------------------------------------------------------------------------------------------------
-! openMP parameter
- !$  write(6,'(a24,1x,i8,/)')   ' number of threads:      ',DAMASK_NumThreadsInt
-
 end subroutine parse_numerics
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief reads in parameters from debug.yaml
+!> @brief Read debug.yaml.
 !--------------------------------------------------------------------------------------------------
 subroutine parse_debug
 
-  character(len=:), allocatable :: debug_inFlow
+  logical :: fexist
-  logical :: fexist 
 
-#ifdef DEBUG
+  config_debug => emptyDict
-  write(6,'(a)') achar(27)//'[31m <<<+-  DEBUG version  -+>>>'//achar(27)//'[0m'
-#endif
-
-  debug_root => emptyDict
   inquire(file='debug.yaml', exist=fexist)
   fileExists: if (fexist) then
-    debug_inFlow = to_flow(IO_read('debug.yaml'))
+    print*, 'reading debug.yaml'; flush(6)
-    debug_root   => parse_flow(debug_inFlow)
+    config_debug => YAML_parse_file('debug.yaml')
   endif fileExists
 
 end subroutine parse_debug
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief deallocates material.yaml structure
+!> @brief Deallocate config_material.
+!ToDo: deallocation of numerics debug (optional)
 !--------------------------------------------------------------------------------------------------
 subroutine config_deallocate
 
-  deallocate(material_root)                            !ToDo: deallocation of numerics and debug (slightly different for optional files)
+  deallocate(config_material)
-  
+
 end subroutine config_deallocate
 
 end module config

src/constitutive.f90

@@ -140,7 +140,7 @@ module constitutive
         el                                                                                          !< current element number
     end subroutine plastic_nonlocal_dotState
 
-   
+
     module subroutine source_damage_anisoBrittle_dotState(S, ipc, ip, el)
       integer, intent(in) :: &
         ipc, &                                                                                      !< component-ID of integration point
@@ -212,7 +212,7 @@ module constitutive
      real(pReal), dimension(3,3) :: &
        initialStrain
     end function kinematics_thermal_expansion_initialStrain
- 
+
     module subroutine plastic_nonlocal_updateCompatibility(orientation,instance,i,e)
       integer, intent(in) :: &
         instance, &
@@ -269,7 +269,7 @@ module constitutive
         Li                                                                                          !< thermal velocity gradient
       real(pReal),   intent(out), dimension(3,3,3,3) :: &
         dLi_dTstar                                                                                  !< derivative of Li with respect to Tstar (4th-order tensor defined to be zero)
-    end subroutine kinematics_thermal_expansion_LiAndItsTangent 
+    end subroutine kinematics_thermal_expansion_LiAndItsTangent
 
 
     module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
@@ -303,7 +303,7 @@ module constitutive
 
     module subroutine plastic_results
     end subroutine plastic_results
- 
+
     module subroutine damage_results
     end subroutine damage_results
 
@@ -339,7 +339,7 @@ module constitutive
       real(pReal),   intent(in), dimension(3,3) :: &
         F, &                                                                                        !< elastic deformation gradient
         Fp                                                                                          !< plastic deformation gradient
-    end subroutine constitutive_plastic_dependentState 
+    end subroutine constitutive_plastic_dependentState
 
   end interface constitutive_dependentState
 
@@ -356,7 +356,7 @@ module constitutive
   end type tDebugOptions
 
   type(tDebugOptions) :: debugConstitutive
-  
+
   public :: &
     constitutive_init, &
     constitutive_homogenizedC, &
@@ -379,7 +379,7 @@ contains
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Initialze constitutive models for individual physics 
+!> @brief Initialze constitutive models for individual physics
 !--------------------------------------------------------------------------------------------------
 subroutine constitutive_init
 
@@ -394,17 +394,17 @@ subroutine constitutive_init
     elastic, &
     stiffDegradation
 
-  debug_constitutive => debug_root%get('constitutive', defaultVal=emptyList)
+  debug_constitutive => config_debug%get('constitutive', defaultVal=emptyList)
-  debugConstitutive%basic      =  debug_constitutive%contains('basic') 
+  debugConstitutive%basic      =  debug_constitutive%contains('basic')
-  debugConstitutive%extensive  =  debug_constitutive%contains('extensive') 
+  debugConstitutive%extensive  =  debug_constitutive%contains('extensive')
   debugConstitutive%selective  =  debug_constitutive%contains('selective')
-  debugConstitutive%element    =  debug_root%get_asInt('element',defaultVal = 1) 
+  debugConstitutive%element    =  config_debug%get_asInt('element',defaultVal = 1)
-  debugConstitutive%ip         =  debug_root%get_asInt('integrationpoint',defaultVal = 1) 
+  debugConstitutive%ip         =  config_debug%get_asInt('integrationpoint',defaultVal = 1)
-  debugConstitutive%grain      =  debug_root%get_asInt('grain',defaultVal = 1)
+  debugConstitutive%grain      =  config_debug%get_asInt('grain',defaultVal = 1)
 
 !-------------------------------------------------------------------------------------------------
 ! initialize elasticity (hooke)                         !ToDO: Maybe move to elastic submodule along with function homogenizedC?
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
   allocate(phase_elasticityInstance(phases%length), source = 0)
   allocate(phase_NstiffnessDegradations(phases%length),source=0)
@@ -446,7 +446,7 @@ subroutine constitutive_init
   call damage_init
   call thermal_init
 
-  write(6,'(/,a)')   ' <<<+-  constitutive init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  constitutive init  -+>>>'; flush(6)
 
   constitutive_source_maxSizeDotState = 0
   PhaseLoop2:do p = 1,phases%length
@@ -472,7 +472,7 @@ end subroutine constitutive_init
 !--------------------------------------------------------------------------------------------------
 module function source_active(source_label,src_length)  result(active_source)
 
-  character(len=*), intent(in)         :: source_label                                              !< name of source mechanism 
+  character(len=*), intent(in)         :: source_label                                              !< name of source mechanism
   integer,          intent(in)         :: src_length                                                !< max. number of sources in system
   logical, dimension(:,:), allocatable :: active_source
 
@@ -480,10 +480,10 @@ module function source_active(source_label,src_length)  result(active_source)
     phases, &
     phase, &
     sources, &
-    src 
+    src
   integer :: p,s
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   allocate(active_source(src_length,phases%length), source = .false. )
   do p = 1, phases%length
     phase => phases%get(p)
@@ -512,10 +512,10 @@ module function kinematics_active(kinematics_label,kinematics_length)  result(ac
     phases, &
     phase, &
     kinematics, &
-    kinematics_type 
+    kinematics_type
   integer :: p,k
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   allocate(active_kinematics(kinematics_length,phases%length), source = .false. )
   do p = 1, phases%length
     phase => phases%get(p)
@@ -528,7 +528,7 @@ module function kinematics_active(kinematics_label,kinematics_length)  result(ac
 
 
 end function kinematics_active
-  
+
 
 !--------------------------------------------------------------------------------------------------
 !> @brief returns the homogenize elasticity matrix

src/constitutive_damage.f90

@@ -117,7 +117,7 @@ module subroutine damage_init
    sources, &
    kinematics
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
 
   allocate(sourceState (phases%length))
   allocate(phase_Nsources(phases%length),source = 0)           ! same for kinematics

src/constitutive_plastic.f90

@@ -1,5 +1,5 @@
 !----------------------------------------------------------------------------------------------------
-!> @brief internal microstructure state for all plasticity constitutive models  
+!> @brief internal microstructure state for all plasticity constitutive models
 !----------------------------------------------------------------------------------------------------
 submodule(constitutive) constitutive_plastic
 
@@ -198,7 +198,9 @@ module subroutine plastic_init
   integer :: p
   class(tNode), pointer :: phases
 
-  phases => material_root%get('phase')
+  print'(/,a)', ' <<<+-  constitutive_plastic init  -+>>>'
+
+  phases => config_material%get('phase')
 
   allocate(plasticState(phases%length))
   allocate(phase_plasticity(phases%length),source = PLASTICITY_undefined_ID)
@@ -215,7 +217,7 @@ module subroutine plastic_init
 
   do p = 1, phases%length
     phase_plasticityInstance(p) = count(phase_plasticity(1:p) == phase_plasticity(p))
-  enddo 
+  enddo
 
 
 end subroutine plastic_init
@@ -235,7 +237,7 @@ module function plastic_active(plastic_label)  result(active_plastic)
     pl
   integer :: p
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   allocate(active_plastic(phases%length), source = .false. )
   do p = 1, phases%length
     phase => phases%get(p)
@@ -355,7 +357,7 @@ end subroutine constitutive_plastic_LpAndItsTangents
 
 !--------------------------------------------------------------------------------------------
 !> @brief writes plasticity constitutive results to HDF5 output file
-!-------------------------------------------------------------------------------------------- 
+!--------------------------------------------------------------------------------------------
 module subroutine plastic_results
 
   integer :: p

src/constitutive_plastic_disloTungsten.f90

@@ -96,23 +96,22 @@ module function plastic_disloTungsten_init() result(myPlasticity)
     phase, &
     pl
 
-  write(6,'(/,a)') ' <<<+-  plastic_disloTungsten init  -+>>>'
+  print'(/,a)', ' <<<+-  plastic_dislotungsten init  -+>>>'
-
-  write(6,'(/,a)') ' Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
-  write(6,'(a)')   ' https://dx.doi.org/10.1016/j.ijplas.2015.09.002'
 
   myPlasticity = plastic_active('disloTungsten')
-
   Ninstance = count(myPlasticity)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) return
+  
+  print*, 'Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
+  print*, 'https://dx.doi.org/10.1016/j.ijplas.2015.09.002'
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))
   allocate(dotState(Ninstance))
   allocate(dependentState(Ninstance))
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
@@ -179,7 +178,7 @@ module function plastic_disloTungsten_init() result(myPlasticity)
       prm%Q_cl            = pl%get_asFloat('Q_cl')
       prm%atomicVolume    = pl%get_asFloat('f_at')       * prm%b_sl**3.0_pReal
       prm%D_a             = pl%get_asFloat('D_a')        * prm%b_sl
-      
+
       prm%dipoleformation = pl%get_asBool('dipole_formation_factor', defaultVal = .true.)
 
       ! expand: family => system
@@ -410,19 +409,19 @@ module subroutine plastic_disloTungsten_results(instance,group)
   associate(prm => param(instance), stt => state(instance), dst => dependentState(instance))
   outputsLoop: do o = 1,size(prm%output)
     select case(trim(prm%output(o)))
-      case('rho_mob')                                                                          
+      case('rho_mob')
         if(prm%sum_N_sl>0) call results_writeDataset(group,stt%rho_mob,trim(prm%output(o)), &
                                                      'mobile dislocation density','1/m²')
-      case('rho_dip')                                                                        
+      case('rho_dip')
         if(prm%sum_N_sl>0) call results_writeDataset(group,stt%rho_dip,trim(prm%output(o)), &
                                                      'dislocation dipole density''1/m²')
-      case('gamma_sl')                                                                       
+      case('gamma_sl')
         if(prm%sum_N_sl>0) call results_writeDataset(group,stt%gamma_sl,trim(prm%output(o)), &
                                                      'plastic shear','1')
-      case('Lambda_sl')                                                                              
+      case('Lambda_sl')
         if(prm%sum_N_sl>0) call results_writeDataset(group,dst%Lambda_sl,trim(prm%output(o)), &
                                                      'mean free path for slip','m')
-      case('tau_pass')                                                                 
+      case('tau_pass')
         if(prm%sum_N_sl>0) call results_writeDataset(group,dst%threshold_stress,trim(prm%output(o)), &
                                                      'threshold stress for slip','Pa')
     end select

src/constitutive_plastic_dislotwin.f90

@@ -143,29 +143,28 @@ module function plastic_dislotwin_init() result(myPlasticity)
     phase, &
     pl
 
-  write(6,'(/,a)') ' <<<+-  constitutive_dislotwin init  -+>>>'
+  print'(/,a)', ' <<<+-  plastic_dislotwin init  -+>>>'
-
-  write(6,'(/,a)') ' Ma and Roters, Acta Materialia 52(12):3603–3612, 2004'
-  write(6,'(a)')   ' https://doi.org/10.1016/j.actamat.2004.04.012'
-
-  write(6,'(/,a)') ' Roters et al., Computational Materials Science 39:91–95, 2007'
-  write(6,'(a)')   ' https://doi.org/10.1016/j.commatsci.2006.04.014'
-
-  write(6,'(/,a)') ' Wong et al., Acta Materialia 118:140–151, 2016'
-  write(6,'(a,/)') ' https://doi.org/10.1016/j.actamat.2016.07.032'
 
   myPlasticity = plastic_active('dislotwin')
-
   Ninstance = count(myPlasticity)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) return
+  
+  print*, 'Ma and Roters, Acta Materialia 52(12):3603–3612, 2004'
+  print*, 'https://doi.org/10.1016/j.actamat.2004.04.012'//IO_EOL
+
+  print*, 'Roters et al., Computational Materials Science 39:91–95, 2007'
+  print*, 'https://doi.org/10.1016/j.commatsci.2006.04.014'//IO_EOL
+
+  print*, 'Wong et al., Acta Materialia 118:140–151, 2016'
+  print*, 'https://doi.org/10.1016/j.actamat.2016.07.032'
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))
   allocate(dotState(Ninstance))
   allocate(dependentState(Ninstance))
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
@@ -414,7 +413,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
                  + size(['f_tr'])                           * prm%sum_N_tr
     sizeState = sizeDotState
 
-    
+
     call constitutive_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,0)
 
 !--------------------------------------------------------------------------------------------------

src/constitutive_plastic_isotropic.f90

@@ -49,7 +49,7 @@ contains
 !> @brief Perform module initialization.
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
-module function plastic_isotropic_init()  result(myPlasticity)
+module function plastic_isotropic_init() result(myPlasticity)
 
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
@@ -67,23 +67,21 @@ module function plastic_isotropic_init()  result(myPlasticity)
     phase, &
     pl
 
-  write(6,'(/,a)') ' <<<+-  plastic_isotropic init  -+>>>'
+  print'(/,a)', ' <<<+-  plastic_isotropic init  -+>>>'
-
-  write(6,'(/,a)') ' Maiti and Eisenlohr, Scripta Materialia 145:37–40, 2018'
-  write(6,'(a)')   ' https://doi.org/10.1016/j.scriptamat.2017.09.047'
-
 
   myPlasticity = plastic_active('isotropic')
-
   Ninstance = count(myPlasticity)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) return
 
+  print*, 'Maiti and Eisenlohr, Scripta Materialia 145:37–40, 2018'
+  print*, 'https://doi.org/10.1016/j.scriptamat.2017.09.047'
+
   allocate(param(Ninstance))
   allocate(state(Ninstance))
   allocate(dotState(Ninstance))
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
@@ -96,7 +94,7 @@ module function plastic_isotropic_init()  result(myPlasticity)
     pl  => phase%get('plasticity')
 
 
-#if defined (__GFORTRAN__) 
+#if defined (__GFORTRAN__)
     prm%output = output_asStrings(pl)
 #else
     prm%output = pl%get_asStrings('output',defaultVal=emptyStringArray)
@@ -203,10 +201,10 @@ module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
     Lp = dot_gamma/prm%M * Mp_dev/norm_Mp_dev
 #ifdef DEBUG
     if (debugConstitutive%extensive .and. (of == prm%of_debug .or. .not. debugConstitutive%selective)) then
-      write(6,'(/,a,/,3(12x,3(f12.4,1x)/))') '<< CONST isotropic >> Tstar (dev) / MPa', &
+      print'(/,a,/,3(12x,3(f12.4,1x)/))', '<< CONST isotropic >> Tstar (dev) / MPa', &
                                        transpose(Mp_dev)*1.0e-6_pReal
-      write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> norm Tstar / MPa', norm_Mp_dev*1.0e-6_pReal
+      print'(/,a,/,f12.5)', '<< CONST isotropic >> norm Tstar / MPa', norm_Mp_dev*1.0e-6_pReal
-      write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', dot_gamma
+      print'(/,a,/,f12.5)', '<< CONST isotropic >> gdot', dot_gamma
     end if
 #endif
     forall (k=1:3,l=1:3,m=1:3,n=1:3) &
@@ -258,8 +256,8 @@ module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
 
 #ifdef DEBUG
     if (debugConstitutive%extensive .and. (of == prm%of_debug .or. .not. debugConstitutive%selective)) then
-      write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> pressure / MPa', tr/3.0_pReal*1.0e-6_pReal
+      print'(/,a,/,f12.5)', '<< CONST isotropic >> pressure / MPa', tr/3.0_pReal*1.0e-6_pReal
-      write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', prm%dot_gamma_0 * (3.0_pReal*prm%M*stt%xi(of))**(-prm%n) &
+      print'(/,a,/,f12.5)', '<< CONST isotropic >> gdot', prm%dot_gamma_0 * (3.0_pReal*prm%M*stt%xi(of))**(-prm%n) &
                                                            * tr * abs(tr)**(prm%n-1.0_pReal)
     end if
 #endif
@@ -339,7 +337,7 @@ module subroutine plastic_isotropic_results(instance,group)
   associate(prm => param(instance), stt => state(instance))
   outputsLoop: do o = 1,size(prm%output)
     select case(trim(prm%output(o)))
-      case ('xi')                                                                           
+      case ('xi')
         call results_writeDataset(group,stt%xi,trim(prm%output(o)), &
                                     'resistance against plastic flow','Pa')
     end select

src/constitutive_plastic_kinehardening.f90

@@ -58,7 +58,7 @@ contains
 !> @brief Perform module initialization.
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
-module function plastic_kinehardening_init()  result(myPlasticity)
+module function plastic_kinehardening_init() result(myPlasticity)
 
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
@@ -79,12 +79,11 @@ module function plastic_kinehardening_init()  result(myPlasticity)
     phase, &
     pl
 
-  write(6,'(/,a)') ' <<<+-  plastic_kinehardening init  -+>>>'
+  print'(/,a)', ' <<<+-  plastic_kinehardening init  -+>>>'
 
   myPlasticity = plastic_active('kinehardening')
-
   Ninstance = count(myPlasticity)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) return
 
   allocate(param(Ninstance))
@@ -92,7 +91,7 @@ module function plastic_kinehardening_init()  result(myPlasticity)
   allocate(dotState(Ninstance))
   allocate(deltaState(Ninstance))
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
@@ -346,8 +345,8 @@ module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
 #ifdef DEBUG
   if (debugConstitutive%extensive &
              .and. (of == prm%of_debug  .or. .not. debugConstitutive%selective)) then
-    write(6,'(a)') '======= kinehardening delta state ======='
+    print*, '======= kinehardening delta state ======='
-    write(6,*) sense,state(instance)%sense(:,of)
+    print*, sense,state(instance)%sense(:,of)
   endif
 #endif
 
@@ -384,7 +383,7 @@ module subroutine plastic_kinehardening_results(instance,group)
      case('xi')
        if(prm%sum_N_sl>0) call results_writeDataset(group,stt%crss,trim(prm%output(o)), &
                                                     'resistance against plastic slip','Pa')
-     case('tau_b')                                                                             
+     case('tau_b')
        if(prm%sum_N_sl>0) call results_writeDataset(group,stt%crss_back,trim(prm%output(o)), &
                                                     'back stress against plastic slip','Pa')
      case ('sgn(gamma)')

src/constitutive_plastic_none.f90

@@ -9,10 +9,10 @@ submodule(constitutive:constitutive_plastic) plastic_none
 contains
 
 !--------------------------------------------------------------------------------------------------
-!> @brief module initialization
+!> @brief Perform module initialization.
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
-module function plastic_none_init()  result(myPlasticity)
+module function plastic_none_init() result(myPlasticity)
 
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
@@ -24,20 +24,20 @@ module function plastic_none_init()  result(myPlasticity)
     phase, &
     pl
 
-  write(6,'(/,a)') ' <<<+-  plastic_none init  -+>>>'
+  print'(/,a)', ' <<<+-  plastic_none init  -+>>>'
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
-  allocate(myPlasticity(phases%length), source = .false. )
+  allocate(myPlasticity(phases%length), source = .false.)
   do p = 1, phases%length
     phase => phases%get(p)
     pl => phase%get('plasticity')
     if(pl%get_asString('type') == 'none') myPlasticity(p) = .true.
   enddo
 
-  Ninstance = count(myPlasticity)  
+  Ninstance = count(myPlasticity)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) return
-  
+
   do p = 1, phases%length
     phase => phases%get(p)
     if(.not. myPlasticity(p)) cycle

src/constitutive_plastic_nonlocal.f90

@@ -159,8 +159,9 @@ submodule(constitutive:constitutive_plastic) plastic_nonlocal
 
 contains
 
+
 !--------------------------------------------------------------------------------------------------
-!> @brief module initialization
+!> @brief Perform module initialization.
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 module function plastic_nonlocal_init() result(myPlasticity)
@@ -183,24 +184,22 @@ module function plastic_nonlocal_init() result(myPlasticity)
     phases, &
     phase, &
     pl
- 
-  write(6,'(/,a)') ' <<<+-  plastic_nonlocal init  -+>>>'
 
-  write(6,'(/,a)') ' Reuber et al., Acta Materialia 71:333–348, 2014'
+  print'(/,a)', ' <<<+-  plastic_nonlocal init  -+>>>'
-  write(6,'(a)')   ' https://doi.org/10.1016/j.actamat.2014.03.012'
-
-  write(6,'(/,a)') ' Kords, Dissertation RWTH Aachen, 2014'
-  write(6,'(a)')   ' http://publications.rwth-aachen.de/record/229993'
 
   myPlasticity = plastic_active('nonlocal')
-
   Ninstance = count(myPlasticity)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) then
     call geometry_plastic_nonlocal_disable
     return
   endif
+  
+  print*, 'Reuber et al., Acta Materialia 71:333–348, 2014'
+  print*, 'https://doi.org/10.1016/j.actamat.2014.03.012'//IO_EOL
 
+  print*, 'Kords, Dissertation RWTH Aachen, 2014'
+  print*, 'http://publications.rwth-aachen.de/record/229993'//IO_EOL
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))
@@ -209,7 +208,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
   allocate(deltaState(Ninstance))
   allocate(microstructure(Ninstance))
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
@@ -224,14 +223,14 @@ module function plastic_nonlocal_init() result(myPlasticity)
               dst => microstructure(i))
     pl  => phase%get('plasticity')
 
-    phase_localPlasticity(p)    = .not. pl%contains('nonlocal')  
+    phase_localPlasticity(p)    = .not. pl%contains('nonlocal')
 
 #if defined (__GFORTRAN__)
     prm%output = output_asStrings(pl)
 #else
     prm%output = pl%get_asStrings('output',defaultVal=emptyStringArray)
 #endif
-    
+
     prm%atol_rho   = pl%get_asFloat('atol_rho',defaultVal=1.0e4_pReal)
 
     ! This data is read in already in lattice
@@ -519,7 +518,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
 
     if(.not. myPlasticity(p)) cycle
     i = i + 1
- 
+
     NipcMyPhase  = count(material_phaseAt==p) * discretization_nIP
     l = 0
     do t = 1,4
@@ -543,7 +542,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
     enddo
     if (iD(param(i)%sum_N_sl,2,i) /= plasticState(p)%sizeState) &
       call IO_error(0, ext_msg = 'state indices not properly set (nonlocal)')
-  enddo 
+  enddo
 
 end function plastic_nonlocal_init
 
@@ -1275,7 +1274,7 @@ function rhoDotFlux(F,Fp,timestep,  instance,of,ip,el)
                        .and.  prm%CFLfactor * abs(v0) * timestep &
                              > IPvolume(ip,el) / maxval(IParea(:,ip,el))), &
         ' at a timestep of ',timestep
-      write(6,'(a)') '<< CONST >> enforcing cutback !!!'
+      print*, '<< CONST >> enforcing cutback !!!'
     endif
 #endif
       rhoDotFlux = IEEE_value(1.0_pReal,IEEE_quiet_NaN)                                             ! enforce cutback

src/constitutive_plastic_phenopowerlaw.f90

@@ -66,7 +66,7 @@ contains
 !> @brief Perform module initialization.
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
-module function plastic_phenopowerlaw_init()  result(myPlasticity)
+module function plastic_phenopowerlaw_init() result(myPlasticity)
 
   logical, dimension(:), allocatable :: myPlasticity
   integer :: &
@@ -88,20 +88,18 @@ module function plastic_phenopowerlaw_init()  result(myPlasticity)
     phase, &
     pl
 
-  write(6,'(/,a)') ' <<<+-  plastic_phenopowerlaw init  -+>>>'
+  print'(/,a)', ' <<<+-  plastic_phenopowerlaw init  -+>>>'
-
 
   myPlasticity = plastic_active('phenopowerlaw')
-
   Ninstance = count(myPlasticity)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) return
- 
+
   allocate(param(Ninstance))
   allocate(state(Ninstance))
   allocate(dotState(Ninstance))
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
@@ -231,7 +229,7 @@ module function plastic_phenopowerlaw_init()  result(myPlasticity)
                  + size(['xi_tw   ','gamma_tw']) * prm%sum_N_tw
     sizeState = sizeDotState
 
-    
+
     call constitutive_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,0)
 
 !--------------------------------------------------------------------------------------------------

src/crystallite.f90

@@ -10,6 +10,7 @@
 
 module crystallite
   use prec
+  use parallelization
   use IO
   use HDF5_utilities
   use DAMASK_interface
@@ -81,8 +82,6 @@ module crystallite
       iJacoLpresiduum, &                                                                            !< frequency of Jacobian update of residuum in Lp
       nState, &                                                                                     !< state loop limit
       nStress                                                                                       !< stress loop limit
-    character(len=:), allocatable :: &
-      integrator                                                                                    !< integration scheme
     real(pReal) :: &
       subStepMinCryst, &                                                                            !< minimum (relative) size of sub-step allowed during cutback
       subStepSizeCryst, &                                                                           !< size of first substep when cutback
@@ -147,15 +146,15 @@ subroutine crystallite_init
     phase, &
     generic_param
 
-  write(6,'(/,a)')   ' <<<+-  crystallite init  -+>>>'
+  print'(/,a)', ' <<<+-  crystallite init  -+>>>'
 
-  debug_crystallite => debug_root%get('crystallite', defaultVal=emptyList)
+  debug_crystallite => config_debug%get('crystallite', defaultVal=emptyList)
   debugCrystallite%basic     = debug_crystallite%contains('basic')
   debugCrystallite%extensive = debug_crystallite%contains('extensive')
   debugCrystallite%selective = debug_crystallite%contains('selective')
-  debugCrystallite%element   = debug_root%get_asInt('element', defaultVal=1)
+  debugCrystallite%element   = config_debug%get_asInt('element', defaultVal=1)
-  debugCrystallite%ip        = debug_root%get_asInt('integrationpoint', defaultVal=1)
+  debugCrystallite%ip        = config_debug%get_asInt('integrationpoint', defaultVal=1)
-  debugCrystallite%grain     = debug_root%get_asInt('grain', defaultVal=1)
+  debugCrystallite%grain     = config_debug%get_asInt('grain', defaultVal=1)
 
   cMax = homogenization_maxNgrains
   iMax = discretization_nIP
@@ -188,7 +187,7 @@ subroutine crystallite_init
   allocate(crystallite_requested(cMax,iMax,eMax),             source=.false.)
   allocate(crystallite_converged(cMax,iMax,eMax),             source=.true.)
 
-  num_crystallite => numerics_root%get('crystallite',defaultVal=emptyDict)
+  num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict)
 
   num%subStepMinCryst        = num_crystallite%get_asFloat ('subStepMin',       defaultVal=1.0e-3_pReal)
   num%subStepSizeCryst       = num_crystallite%get_asFloat ('subStepSize',      defaultVal=0.25_pReal)
@@ -199,7 +198,6 @@ subroutine crystallite_init
   num%rtol_crystalliteStress = num_crystallite%get_asFloat ('rtol_Stress',      defaultVal=1.0e-6_pReal)
   num%atol_crystalliteStress = num_crystallite%get_asFloat ('atol_Stress',      defaultVal=1.0e-8_pReal)
   num%iJacoLpresiduum        = num_crystallite%get_asInt   ('iJacoLpresiduum',  defaultVal=1)
-  num%integrator             = num_crystallite%get_asString('integrator',       defaultVal='FPI')
   num%nState                 = num_crystallite%get_asInt   ('nState',           defaultVal=20)
   num%nStress                = num_crystallite%get_asInt   ('nStress',          defaultVal=40)
 
@@ -219,8 +217,7 @@ subroutine crystallite_init
   if(num%nState < 1)                          call IO_error(301,ext_msg='nState')
   if(num%nStress< 1)                          call IO_error(301,ext_msg='nStress')
 
-
+  select case(num_crystallite%get_asString('integrator',defaultVal='FPI'))
-  select case(num%integrator)
     case('FPI')
       integrateState => integrateStateFPI
     case('Euler')
@@ -235,7 +232,7 @@ subroutine crystallite_init
      call IO_error(301,ext_msg='integrator')
   end select
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
 
   allocate(output_constituent(phases%length))
   do c = 1, phases%length
@@ -255,7 +252,7 @@ subroutine crystallite_init
   do e = FEsolving_execElem(1),FEsolving_execElem(2)
     myNcomponents = homogenization_Ngrains(material_homogenizationAt(e))
     do i = FEsolving_execIP(1), FEsolving_execIP(2); do c = 1, myNcomponents
-      crystallite_Fp0(1:3,1:3,c,i,e) = material_orientation0(c,i,e)%asMatrix()                      ! plastic def gradient reflects init orientation
+      crystallite_Fp0(1:3,1:3,c,i,e) = material_orientation0(c,i,e)%asMatrix()                      ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
       crystallite_Fp0(1:3,1:3,c,i,e) = crystallite_Fp0(1:3,1:3,c,i,e) &
                                      / math_det33(crystallite_Fp0(1:3,1:3,c,i,e))**(1.0_pReal/3.0_pReal)
       crystallite_Fi0(1:3,1:3,c,i,e) = constitutive_initialFi(c,i,e)
@@ -294,9 +291,9 @@ subroutine crystallite_init
 
 #ifdef DEBUG
   if (debugCrystallite%basic) then
-    write(6,'(a42,1x,i10)') '    # of elements:                       ', eMax
+    print'(a42,1x,i10)', '    # of elements:                       ', eMax
-    write(6,'(a42,1x,i10)') '    # of integration points/element:     ', iMax
+    print'(a42,1x,i10)', '    # of integration points/element:     ', iMax
-    write(6,'(a42,1x,i10)') 'max # of constituents/integration point: ', cMax
+    print'(a42,1x,i10)', 'max # of constituents/integration point: ', cMax
     flush(6)
   endif
 
@@ -327,24 +324,24 @@ function crystallite_stress()
   if (debugCrystallite%selective &
       .and. FEsolving_execElem(1) <= debugCrystallite%element &
       .and.                          debugCrystallite%element <= FEsolving_execElem(2)) then
-      write(6,'(/,a,i8,1x,i2,1x,i3)')    '<< CRYST stress >> boundary and initial values at el ip ipc ', &
+      print'(/,a,i8,1x,i2,1x,i3)',    '<< CRYST stress >> boundary and initial values at el ip ipc ', &
         debugCrystallite%element,debugCrystallite%ip, debugCrystallite%grain
-    write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> F  ', &
+    print'(a,/,3(12x,3(f14.9,1x)/))', '<< CRYST stress >> F  ', &
                                           transpose(crystallite_partionedF(1:3,1:3,debugCrystallite%grain, &
                                                       debugCrystallite%ip,debugCrystallite%element))
-    write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> F0 ', &
+    print'(a,/,3(12x,3(f14.9,1x)/))', '<< CRYST stress >> F0 ', &
                                           transpose(crystallite_partionedF0(1:3,1:3,debugCrystallite%grain, &
                                                       debugCrystallite%ip,debugCrystallite%element))
-    write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fp0', &
+    print'(a,/,3(12x,3(f14.9,1x)/))', '<< CRYST stress >> Fp0', &
                                           transpose(crystallite_partionedFp0(1:3,1:3,debugCrystallite%grain, &
                                                       debugCrystallite%ip,debugCrystallite%element))
-    write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fi0', &
+    print'(a,/,3(12x,3(f14.9,1x)/))', '<< CRYST stress >> Fi0', &
                                           transpose(crystallite_partionedFi0(1:3,1:3,debugCrystallite%grain, &
                                                       debugCrystallite%ip,debugCrystallite%element))
-    write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Lp0', &
+    print'(a,/,3(12x,3(f14.9,1x)/))', '<< CRYST stress >> Lp0', &
                                           transpose(crystallite_partionedLp0(1:3,1:3,debugCrystallite%grain, &
                                                       debugCrystallite%ip,debugCrystallite%element))
-    write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Li0', &
+    print'(a,/,3(12x,3(f14.9,1x)/))', '<< CRYST stress >> Li0', &
                                           transpose(crystallite_partionedLi0(1:3,1:3,debugCrystallite%grain, &
                                                       debugCrystallite%ip,debugCrystallite%element))
   endif
@@ -393,7 +390,7 @@ function crystallite_stress()
 
 #ifdef DEBUG
     if (debugCrystallite%extensive) &
-      write(6,'(a,i6)') '<< CRYST stress >> crystallite iteration ',NiterationCrystallite
+      print'(a,i6)', '<< CRYST stress >> crystallite iteration ',NiterationCrystallite
 #endif
     !$OMP PARALLEL DO PRIVATE(formerSubStep)
     elementLooping3: do e = FEsolving_execElem(1),FEsolving_execElem(2)
@@ -575,7 +572,7 @@ subroutine crystallite_stressTangent
         lhs_3333 = crystallite_subdt(c,i,e)*math_mul3333xx3333(dSdFe,temp_3333) &
                  + math_mul3333xx3333(dSdFi,dFidS)
 
-        call math_invert(temp_99,error,math_identity2nd(9)+math_3333to99(lhs_3333))
+        call math_invert(temp_99,error,math_eye(9)+math_3333to99(lhs_3333))
         if (error) then
           call IO_warning(warning_ID=600,el=e,ip=i,g=c, &
                           ext_msg='inversion error in analytic tangent calculation')
@@ -946,7 +943,7 @@ function integrateStress(ipc,ip,el,timeFraction) result(broken)
         do o=1,3; do p=1,3
           dFe_dLp(o,1:3,p,1:3) = - dt * A(o,p)*transpose(invFi_new)                                 ! dFe_dLp(i,j,k,l) = -dt * A(i,k) invFi(l,j)
         enddo; enddo
-        dRLp_dLp = math_identity2nd(9) &
+        dRLp_dLp = math_eye(9) &
                  - math_3333to99(math_mul3333xx3333(math_mul3333xx3333(dLp_dS,dS_dFe),dFe_dLp))
         temp_9 = math_33to9(residuumLp)
         call dgesv(9,1,dRLp_dLp,9,devNull_9,temp_9,9,ierr)                                          ! solve dRLp/dLp * delta Lp = -res for delta Lp
@@ -991,7 +988,7 @@ function integrateStress(ipc,ip,el,timeFraction) result(broken)
       do o=1,3; do p=1,3
         dFi_dLi(1:3,1:3,o,p) = matmul(matmul(Fi_new,dFi_dLi(1:3,1:3,o,p)),Fi_new)
       enddo; enddo
-      dRLi_dLi  = math_identity2nd(9) &
+      dRLi_dLi  = math_eye(9) &
                 - math_3333to99(math_mul3333xx3333(dLi_dS,  math_mul3333xx3333(dS_dFe, dFe_dLi) &
                                                           + math_mul3333xx3333(dS_dFi, dFi_dLi)))  &
                 - math_3333to99(math_mul3333xx3333(dLi_dFi, dFi_dLi))
@@ -1564,7 +1561,7 @@ subroutine crystallite_restartWrite
   integer(HID_T) :: fileHandle, groupHandle
   character(len=pStringLen) :: fileName, datasetName
 
-  write(6,'(a)') ' writing field and constitutive data required for restart to file';flush(6)
+  print*, ' writing field and constitutive data required for restart to file';flush(6)
 
   write(fileName,'(a,i0,a)') trim(getSolverJobName())//'_',worldrank,'.hdf5'
   fileHandle = HDF5_openFile(fileName,'a')
@@ -1605,7 +1602,7 @@ subroutine crystallite_restartRead
   integer(HID_T) :: fileHandle, groupHandle
   character(len=pStringLen) :: fileName, datasetName
 
-  write(6,'(/,a,i0,a)') ' reading restart information of increment from file'
+  print'(/,a,i0,a)', ' reading restart information of increment from file'
 
   write(fileName,'(a,i0,a)') trim(getSolverJobName())//'_',worldrank,'.hdf5'
   fileHandle = HDF5_openFile(fileName)

src/damage_local.f90

@@ -49,18 +49,18 @@ subroutine damage_local_init
     homog, &
     homogDamage
 
-  write(6,'(/,a)') ' <<<+-  damage_local init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  damage_local init  -+>>>'; flush(6)
 
 !----------------------------------------------------------------------------------------------
 ! read numerics parameter and do sanity check
-  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  num_generic => config_numerics%get('generic',defaultVal=emptyDict)
   num%residualStiffness = num_generic%get_asFloat('residualStiffness', defaultVal=1.0e-6_pReal)
   if (num%residualStiffness < 0.0_pReal)   call IO_error(301,ext_msg='residualStiffness')
 
   Ninstance = count(damage_type == DAMAGE_local_ID)
   allocate(param(Ninstance))
 
-  material_homogenization => material_root%get('homogenization')
+  material_homogenization => config_material%get('homogenization')
   do h = 1, material_homogenization%length
     if (damage_type(h) /= DAMAGE_LOCAL_ID) cycle
     homog => material_homogenization%get(h)

src/damage_none.f90

@@ -18,7 +18,7 @@ subroutine damage_none_init
 
   integer :: h,NofMyHomog
 
-  write(6,'(/,a)') ' <<<+-  damage_none init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  damage_none init  -+>>>'; flush(6)
 
   do h = 1, material_Nhomogenization
     if (damage_type(h) /= DAMAGE_NONE_ID) cycle

src/damage_nonlocal.f90

@@ -53,17 +53,17 @@ subroutine damage_nonlocal_init
     homog, &
     homogDamage
 
-  write(6,'(/,a)') ' <<<+-  damage_nonlocal init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  damage_nonlocal init  -+>>>'; flush(6)
 
 !------------------------------------------------------------------------------------
 ! read numerics parameter
-  num_generic => numerics_root%get('generic',defaultVal= emptyDict)
+  num_generic => config_numerics%get('generic',defaultVal= emptyDict)
   num%charLength = num_generic%get_asFloat('charLength',defaultVal=1.0_pReal)
 
   Ninstance = count(damage_type == DAMAGE_nonlocal_ID)
   allocate(param(Ninstance))
 
-  material_homogenization => material_root%get('homogenization')
+  material_homogenization => config_material%get('homogenization')
   do h = 1, material_homogenization%length
     if (damage_type(h) /= DAMAGE_NONLOCAL_ID) cycle
     homog => material_homogenization%get(h)

src/discretization.f90

@@ -49,7 +49,7 @@ subroutine discretization_init(microstructureAt,&
   integer, optional,           intent(in) :: &
     sharedNodesBegin                                                                                !< index of first node shared among different processes (MPI)
 
-  write(6,'(/,a)') ' <<<+-  discretization init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  discretization init  -+>>>'; flush(6)
 
   discretization_nElem = size(microstructureAt,1)
   discretization_nIP   = size(IPcoords0,2)/discretization_nElem

src/element.f90

@@ -4,9 +4,9 @@
 !--------------------------------------------------------------------------------------------------
 module element
   use IO
- 
+
   implicit none
-  private 
+  private
 
 !---------------------------------------------------------------------------------------------------
 !> Properties of a single element
@@ -39,7 +39,7 @@ module element
 
   integer, parameter :: &
     NELEMTYPE = 13
- 
+
   integer, dimension(NELEMTYPE), parameter :: NNODE = &
     [ &
         3, & ! 2D, 1 IP
@@ -57,7 +57,7 @@ module element
        20, & ! 3D, 8 IP
        20  & ! 3D, 27 IP
     ]                                                                                               !< number of nodes that constitute a specific type of element
- 
+
   integer, dimension(NELEMTYPE), parameter :: GEOMTYPE = &
     [ &
         1, & ! 1 triangle
@@ -75,7 +75,7 @@ module element
         9, & ! 8 hexahedrons
        10  & ! 27 hexahedrons
     ]                                                                                               !< geometry type (same number of cell nodes and IPs)
- 
+
   integer, dimension(maxval(GEOMTYPE)), parameter :: NCELLNODE = &
     [ &
         3, &
@@ -89,21 +89,21 @@ module element
        27, &
        64  &
     ]                                                                                               !< number of cell nodes
- 
+
   integer, dimension(maxval(GEOMTYPE)), parameter :: NIP = &
     [ &
-        1, & 
+        1, &
-        3, & 
+        3, &
-        4, & 
+        4, &
-        9, & 
+        9, &
-        1, & 
+        1, &
-        4, & 
+        4, &
-        6, & 
+        6, &
-        1, & 
+        1, &
-        8, & 
+        8, &
-       27  & 
+       27  &
     ]                                                                                               !< number of IPs
- 
+
   integer, dimension(maxval(GEOMTYPE)), parameter :: CELLTYPE = &
     [ &
        1, & ! 2D, 3 node (Triangle)
@@ -147,7 +147,7 @@ module element
   ! It is sorted in (local) +x,-x, +y,-y, +z,-z direction.
   ! Positive integers denote an intra-element IP identifier.
   ! Negative integers denote the interface behind which the neighboring (extra-element) IP will be located.
- 
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(1)),NIP(1)),   parameter :: IPNEIGHBOR1 = &
     reshape([&
       -2,-3,-1  &
@@ -156,7 +156,7 @@ module element
 #else
     ],[NIPNEIGHBOR(CELLTYPE(1)),NIP(1)])
 #endif
- 
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(2)),NIP(2)),   parameter :: IPNEIGHBOR2 = &
     reshape([&
        2,-3, 3,-1, &
@@ -167,7 +167,7 @@ module element
 #else
     ],[NIPNEIGHBOR(CELLTYPE(2)),NIP(2)])
 #endif
-  
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(3)),NIP(3)),   parameter :: IPNEIGHBOR3 = &
     reshape([&
        2,-4, 3,-1, &
@@ -179,7 +179,7 @@ module element
 #else
     ],[NIPNEIGHBOR(CELLTYPE(3)),NIP(3)])
 #endif
-  
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(4)),NIP(4)),   parameter :: IPNEIGHBOR4 = &
     reshape([&
        2,-4, 4,-1, &
@@ -196,7 +196,7 @@ module element
 #else
     ],[NIPNEIGHBOR(CELLTYPE(4)),NIP(4)])
 #endif
-  
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(5)),NIP(5)),   parameter :: IPNEIGHBOR5 = &
     reshape([&
       -1,-2,-3,-4 &
@@ -205,7 +205,7 @@ module element
 #else
     ],[NIPNEIGHBOR(CELLTYPE(5)),NIP(5)])
 #endif
-  
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(6)),NIP(6)),   parameter :: IPNEIGHBOR6 = &
     reshape([&
        2,-4, 3,-2, 4,-1, &
@@ -217,7 +217,7 @@ module element
 #else
     ],[NIPNEIGHBOR(CELLTYPE(6)),NIP(6)])
 #endif
-  
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(7)),NIP(7)),   parameter :: IPNEIGHBOR7 = &
     reshape([&
        2,-4, 3,-2, 4,-1, &
@@ -231,7 +231,7 @@ module element
 #else
     ],[NIPNEIGHBOR(CELLTYPE(7)),NIP(7)])
 #endif
-  
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(8)),NIP(8)),   parameter :: IPNEIGHBOR8 = &
     reshape([&
       -3,-5,-4,-2,-6,-1  &
@@ -240,7 +240,7 @@ module element
 #else
     ],[NIPNEIGHBOR(CELLTYPE(8)),NIP(8)])
 #endif
-  
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(9)),NIP(9)),   parameter :: IPNEIGHBOR9 = &
     reshape([&
        2,-5, 3,-2, 5,-1, &
@@ -256,7 +256,7 @@ module element
 #else
     ],[NIPNEIGHBOR(CELLTYPE(9)),NIP(9)])
 #endif
-  
+
   integer, dimension(NIPNEIGHBOR(CELLTYPE(10)),NIP(10)), parameter :: IPNEIGHBOR10 = &
     reshape([&
        2,-5, 4,-2,10,-1, &
@@ -292,7 +292,7 @@ module element
     ],[NIPNEIGHBOR(CELLTYPE(10)),NIP(10)])
 #endif
 
- 
+
   integer, dimension(NNODE(1),NCELLNODE(GEOMTYPE(1))),   parameter :: CELLNODEPARENTNODEWEIGHTS1 = &
     reshape([&
       1, 0, 0, &
@@ -303,7 +303,7 @@ module element
 #else
     ],[NNODE(1),NCELLNODE(GEOMTYPE(1))])
 #endif
- 
+
   integer, dimension(NNODE(2),NCELLNODE(GEOMTYPE(2))),   parameter :: CELLNODEPARENTNODEWEIGHTS2 = &
     reshape([&
       1, 0, 0, 0, 0, 0, &
@@ -318,7 +318,7 @@ module element
 #else
     ],[NNODE(2),NCELLNODE(GEOMTYPE(2))])
 #endif
- 
+
   integer, dimension(NNODE(3),NCELLNODE(GEOMTYPE(3))),   parameter :: CELLNODEPARENTNODEWEIGHTS3 = &
     reshape([&
       1, 0, 0, 0, &
@@ -335,7 +335,7 @@ module element
 #else
     ],[NNODE(3),NCELLNODE(GEOMTYPE(3))])
 #endif
- 
+
   integer, dimension(NNODE(4),NCELLNODE(GEOMTYPE(4))),   parameter :: CELLNODEPARENTNODEWEIGHTS4 = &
     reshape([&
       1, 0, 0, 0, 0, 0, 0, 0, &
@@ -359,7 +359,7 @@ module element
 #else
     ],[NNODE(4),NCELLNODE(GEOMTYPE(4))])
 #endif
- 
+
   integer, dimension(NNODE(5),NCELLNODE(GEOMTYPE(5))),   parameter :: CELLNODEPARENTNODEWEIGHTS5 = &
     reshape([&
       1, 0, 0, 0, 0, 0, 0, 0, &
@@ -376,7 +376,7 @@ module element
 #else
     ],[NNODE(5),NCELLNODE(GEOMTYPE(5))])
 #endif
- 
+
   integer, dimension(NNODE(6),NcellNode(GEOMTYPE(6))),   parameter :: CELLNODEPARENTNODEWEIGHTS6 = &
     reshape([&
       1, 0, 0, 0, &
@@ -388,7 +388,7 @@ module element
 #else
     ],[NNODE(6),NcellNode(GEOMTYPE(6))])
 #endif
- 
+
   integer, dimension(NNODE(7),NCELLNODE(GEOMTYPE(7))),   parameter :: CELLNODEPARENTNODEWEIGHTS7 = &
     reshape([&
       1, 0, 0, 0, 0, &
@@ -411,7 +411,7 @@ module element
 #else
     ],[NNODE(7),NCELLNODE(GEOMTYPE(7))])
 #endif
- 
+
   integer, dimension(NNODE(8),NCELLNODE(GEOMTYPE(8))),   parameter :: CELLNODEPARENTNODEWEIGHTS8 = &
     reshape([&
       1, 0, 0, 0, 0, 0, 0, 0, 0, 0, &
@@ -434,7 +434,7 @@ module element
 #else
     ],[NNODE(8),NCELLNODE(GEOMTYPE(8))])
 #endif
- 
+
   integer, dimension(NNODE(9),NCELLNODE(GEOMTYPE(9))),   parameter :: CELLNODEPARENTNODEWEIGHTS9 = &
     reshape([&
       1, 0, 0, 0, 0, 0, &
@@ -463,7 +463,7 @@ module element
 #else
     ],[NNODE(9),NCELLNODE(GEOMTYPE(9))])
 #endif
- 
+
   integer, dimension(NNODE(10),NCELLNODE(GEOMTYPE(10))), parameter :: CELLNODEPARENTNODEWEIGHTS10 = &
     reshape([&
       1, 0, 0, 0, 0, 0, 0, 0, &
@@ -479,7 +479,7 @@ module element
 #else
     ],[NNODE(10),NCELLNODE(GEOMTYPE(10))])
 #endif
-  
+
   integer, dimension(NNODE(11),NCELLNODE(GEOMTYPE(11))), parameter :: CELLNODEPARENTNODEWEIGHTS11 = &
     reshape([&
       1, 0, 0, 0,  0, 0, 0, 0, &   !
@@ -514,7 +514,7 @@ module element
 #else
     ],[NNODE(11),NCELLNODE(GEOMTYPE(11))])
 #endif
-  
+
   integer, dimension(NNODE(12),NCELLNODE(GEOMTYPE(12))), parameter :: CELLNODEPARENTNODEWEIGHTS12 = &
     reshape([&
       1, 0, 0, 0,  0, 0, 0, 0,  0, 0, 0, 0,  0, 0, 0, 0,  0, 0, 0, 0, &   !
@@ -549,7 +549,7 @@ module element
 #else
     ],[NNODE(12),NCELLNODE(GEOMTYPE(12))])
 #endif
-  
+
   integer, dimension(NNODE(13),NCELLNODE(GEOMTYPE(13))), parameter :: CELLNODEPARENTNODEWEIGHTS13 = &
     reshape([&
        1, 0, 0, 0,  0, 0, 0, 0,  0, 0, 0, 0,  0, 0, 0, 0,  0, 0, 0, 0, &   !
@@ -621,8 +621,8 @@ module element
 #else
     ],[NNODE(13),NCELLNODE(GEOMTYPE(13))])
 #endif
- 
+
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(1)),NIP(1)),   parameter :: CELL1 = &
     reshape([&
       1,2,3 &
@@ -631,7 +631,7 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(1)),NIP(1)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(2)),NIP(2)),   parameter :: CELL2 = &
     reshape([&
       1, 4, 7, 6, &
@@ -642,7 +642,7 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(2)),NIP(2)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(3)),NIP(3)),   parameter :: CELL3 = &
     reshape([&
       1, 5, 9, 8, &
@@ -654,7 +654,7 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(3)),NIP(3)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(4)),NIP(4)),   parameter :: CELL4 = &
     reshape([&
        1, 5,13,12, &
@@ -671,7 +671,7 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(4)),NIP(4)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(5)),NIP(5)),   parameter :: CELL5 = &
     reshape([&
       1, 2, 3, 4 &
@@ -680,7 +680,7 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(5)),NIP(5)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(6)),NIP(6)),   parameter :: CELL6 = &
     reshape([&
       1, 5,11, 7, 8,12,15,14, &
@@ -692,7 +692,7 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(6)),NIP(6)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(7)),NIP(7)),   parameter :: CELL7 = &
     reshape([&
       1, 7,16, 9,10,17,21,19, &
@@ -706,7 +706,7 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(7)),NIP(7)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(8)),NIP(8)),   parameter :: CELL8 = &
     reshape([&
       1, 2, 3, 4, 5, 6, 7, 8 &
@@ -715,7 +715,7 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(8)),NIP(8)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(9)),NIP(9)),   parameter :: CELL9 = &
     reshape([&
        1, 9,21,12,17,22,27,25, &
@@ -731,7 +731,7 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(9)),NIP(9)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(10)),NIP(10)), parameter :: CELL10 = &
     reshape([&
        1, 9,33,16,17,37,57,44, &
@@ -766,8 +766,8 @@ module element
 #else
     ],[NCELLNODEPERCELL(CELLTYPE(10)),NIP(10)])
 #endif
- 
+
- 
+
   integer, dimension(NCELLNODEPERCELLFACE(1),NIPNEIGHBOR(1)), parameter :: CELLFACE1 = &
     reshape([&
       2,3, &
@@ -778,7 +778,7 @@ module element
 #else
     ],[NCELLNODEPERCELLFACE(1),NIPNEIGHBOR(1)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELLFACE(2),NIPNEIGHBOR(2)), parameter :: CELLFACE2 = &
     reshape([&
       2,3, &
@@ -790,7 +790,7 @@ module element
 #else
     ],[NCELLNODEPERCELLFACE(2),NIPNEIGHBOR(2)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELLFACE(3),NIPNEIGHBOR(3)), parameter :: CELLFACE3 = &
     reshape([&
       1,3,2, &
@@ -802,7 +802,7 @@ module element
 #else
     ],[NCELLNODEPERCELLFACE(3),NIPNEIGHBOR(3)])
 #endif
- 
+
   integer, dimension(NCELLNODEPERCELLFACE(4),NIPNEIGHBOR(4)), parameter :: CELLFACE4 = &
     reshape([&
       2,3,7,6, &
@@ -816,10 +816,10 @@ module element
 #else
     ],[NCELLNODEPERCELLFACE(4),NIPNEIGHBOR(4)])
 #endif
- 
+
- 
+
 contains
- 
+
 
 !---------------------------------------------------------------------------------------------------
 !> define properties of an element
@@ -828,9 +828,9 @@ subroutine tElement_init(self,elemType)
 
   class(tElement)     :: self
   integer, intent(in) :: elemType
-  
+
   self%elemType = elemType
- 
+
   self%Nnodes     = NNODE   (self%elemType)
   self%geomType   = GEOMTYPE(self%elemType)
 
@@ -864,12 +864,12 @@ subroutine tElement_init(self,elemType)
     case default
       call IO_error(0,ext_msg='invalid element type')
   end select
-  
+
- 
+
   self%NcellNodes = NCELLNODE(self%geomType)
   self%nIPs       = NIP      (self%geomType)
   self%cellType   = CELLTYPE (self%geomType)
- 
+
   select case (self%geomType)
     case(1)
       self%IPneighbor = IPNEIGHBOR1
@@ -904,7 +904,7 @@ subroutine tElement_init(self,elemType)
   end select
 
   self%NcellnodesPerCell = NCELLNODEPERCELL(self%cellType)
-  
+
   select case(self%cellType)
     case(1)
       self%cellFace = CELLFACE1
@@ -919,20 +919,20 @@ subroutine tElement_init(self,elemType)
       self%cellFace = CELLFACE4
       self%vtkType  = 'HEXAHEDRON'
   end select
-  
+
   self%nIPneighbors = size(self%IPneighbor,1)
-  
+
-  write(6,'(/,a)') ' <<<+-  element_init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  element_init  -+>>>'; flush(6)
-  
+
-  write(6,*) ' element type:      ',self%elemType
+  print*, 'element type:      ',self%elemType
-  write(6,*) '   geom type:       ',self%geomType
+  print*, '  geom type:       ',self%geomType
-  write(6,*) '   cell type:       ',self%cellType
+  print*, '  cell type:       ',self%cellType
-  write(6,*) '   # node:          ',self%Nnodes
+  print*, '  # node:          ',self%Nnodes
-  write(6,*) '   # IP:            ',self%nIPs
+  print*, '  # IP:            ',self%nIPs
-  write(6,*) '   # cellnode:      ',self%Ncellnodes
+  print*, '  # cellnode:      ',self%Ncellnodes
-  write(6,*) '   # cellnode/cell: ',self%NcellnodesPerCell
+  print*, '  # cellnode/cell: ',self%NcellnodesPerCell
-  write(6,*) '   # IP neighbor:   ',self%nIPneighbors
+  print*, '  # IP neighbor:   ',self%nIPneighbors
-   
+
 end subroutine tElement_init
 
 end module element

src/grid/DAMASK_grid.f90

@@ -10,6 +10,7 @@ program DAMASK_grid
 #include <petsc/finclude/petscsys.h>
   use PETScsys
   use prec
+  use parallelization
   use DAMASK_interface
   use IO
   use config
@@ -23,7 +24,7 @@ program DAMASK_grid
   use grid_damage_spectral
   use grid_thermal_spectral
   use results
-
+  
   implicit none
 
 !--------------------------------------------------------------------------------------------------
@@ -87,7 +88,7 @@ program DAMASK_grid
     mech_updateCoords
   procedure(grid_mech_spectral_basic_restartWrite), pointer :: &
     mech_restartWrite
-
+  
   external :: &
     quit
   class (tNode), pointer :: &
@@ -96,10 +97,10 @@ program DAMASK_grid
 
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
-
+ 
-  call CPFEM_initAll
+  call CPFEM_initAll 
   write(6,'(/,a)')   ' <<<+-  DAMASK_spectral init  -+>>>'; flush(6)
-
+  
   write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, 2019'
   write(6,'(a)')   ' https://doi.org/10.1007/978-981-10-6855-3_80'
 
@@ -113,7 +114,7 @@ program DAMASK_grid
 
 !-------------------------------------------------------------------------------------------------
 ! reading field paramters from numerics file and do sanity checks
-  num_grid => numerics_root%get('grid', defaultVal=emptyDict)
+  num_grid => config_numerics%get('grid', defaultVal=emptyDict)
   stagItMax  = num_grid%get_asInt('maxStaggeredIter',defaultVal=10)
   maxCutBack = num_grid%get_asInt('maxCutBack',defaultVal=3)
 
@@ -122,16 +123,16 @@ program DAMASK_grid
 
 !--------------------------------------------------------------------------------------------------
 ! assign mechanics solver depending on selected type
-
+ 
-  debug_grid => debug_root%get('grid',defaultVal=emptyList)
+  debug_grid => config_debug%get('grid',defaultVal=emptyList)
-  select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic')))
+  select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic'))) 
     case ('Basic')
       mech_init         => grid_mech_spectral_basic_init
       mech_forward      => grid_mech_spectral_basic_forward
       mech_solution     => grid_mech_spectral_basic_solution
       mech_updateCoords => grid_mech_spectral_basic_updateCoords
       mech_restartWrite => grid_mech_spectral_basic_restartWrite
-
+  
     case ('Polarisation')
      if(debug_grid%contains('basic')) &
         call IO_warning(42, ext_msg='debug Divergence')
@@ -140,7 +141,7 @@ program DAMASK_grid
       mech_solution     => grid_mech_spectral_polarisation_solution
       mech_updateCoords => grid_mech_spectral_polarisation_updateCoords
       mech_restartWrite => grid_mech_spectral_polarisation_restartWrite
-
+  
     case ('FEM')
      if(debug_grid%contains('basic')) &
         call IO_warning(42, ext_msg='debug Divergence')
@@ -149,24 +150,24 @@ program DAMASK_grid
       mech_solution     => grid_mech_FEM_solution
       mech_updateCoords => grid_mech_FEM_updateCoords
       mech_restartWrite => grid_mech_FEM_restartWrite
-
+  
     case default
       call IO_error(error_ID = 891, ext_msg = trim(num_grid%get_asString('solver')))
-
+  
   end select
-
+  
 
 !--------------------------------------------------------------------------------------------------
-! reading information from load case file and to sanity checks
+! reading information from load case file and to sanity checks 
-  fileContent = IO_readlines(trim(loadCaseFile))
+  fileContent = IO_readlines(trim(interface_loadFile))
   if(size(fileContent) == 0) call IO_error(307,ext_msg='No load case specified')
-
+  
   allocate (loadCases(0))                                                                           ! array of load cases
   do currentLoadCase = 1, size(fileContent)
     line = fileContent(currentLoadCase)
     if (IO_isBlank(line)) cycle
     chunkPos = IO_stringPos(line)
-
+  
     do i = 1, chunkPos(1)                                                                           ! reading compulsory parameters for loadcase
       select case (IO_lc(IO_stringValue(line,chunkPos,i)))
         case('l','fdot','dotf','f')
@@ -178,8 +179,8 @@ program DAMASK_grid
       end select
     enddo
     if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1) &                                            ! sanity check
-      call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(loadCaseFile))                   ! error message for incomplete loadcase
+      call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(interface_loadFile))             ! error message for incomplete loadcase
-
+  
     newLoadCase%stress%myType='stress'
     field = 1
     newLoadCase%ID(field) = FIELD_MECH_ID                                                           ! mechanical active by default
@@ -191,7 +192,7 @@ program DAMASK_grid
       field = field + 1
       newLoadCase%ID(field) = FIELD_DAMAGE_ID
     endif damageActive
-
+  
     call newLoadCase%rot%fromEulers(real([0.0,0.0,0.0],pReal))
     readIn: do i = 1, chunkPos(1)
       select case (IO_lc(IO_stringValue(line,chunkPos,i)))
@@ -257,9 +258,9 @@ program DAMASK_grid
           call newLoadCase%rot%fromMatrix(math_9to33(temp_valueVector))
       end select
     enddo readIn
-
+  
     newLoadCase%followFormerTrajectory = merge(.true.,.false.,currentLoadCase > 1)                  ! by default, guess from previous load case
-
+  
     reportAndCheck: if (worldrank == 0) then
       write (loadcase_string, '(i0)' ) currentLoadCase
       write(6,'(/,1x,a,i0)') 'load case: ', currentLoadCase
@@ -324,13 +325,13 @@ program DAMASK_grid
     select case (loadCases(1)%ID(field))
       case(FIELD_MECH_ID)
         call mech_init
-
+      
       case(FIELD_THERMAL_ID)
         call grid_thermal_spectral_init
-
+  
       case(FIELD_DAMAGE_ID)
         call grid_damage_spectral_init
-
+  
     end select
   enddo
 
@@ -348,16 +349,16 @@ program DAMASK_grid
                                   '.sta',form='FORMATTED', position='APPEND', status='OLD')
     endif writeHeader
   endif
-
+  
   writeUndeformed: if (interface_restartInc < 1) then
     write(6,'(1/,a)') ' ... writing initial configuration to file ........................'
     call CPFEM_results(0,0.0_pReal)
   endif writeUndeformed
-
+  
   loadCaseLooping: do currentLoadCase = 1, size(loadCases)
     time0 = time                                                                                    ! load case start time
     guess = loadCases(currentLoadCase)%followFormerTrajectory                                       ! change of load case? homogeneous guess for the first inc
-
+  
     incLooping: do inc = 1, loadCases(currentLoadCase)%incs
       totalIncsCounter = totalIncsCounter + 1
 
@@ -382,13 +383,13 @@ program DAMASK_grid
         endif
       endif
       timeinc = timeinc * real(subStepFactor,pReal)**real(-cutBackLevel,pReal)                      ! depending on cut back level, decrease time step
-
+  
       skipping: if (totalIncsCounter <= interface_restartInc) then                                  ! not yet at restart inc?
         time = time + timeinc                                                                       ! just advance time, skip already performed calculation
         guess = .true.                                                                              ! QUESTION:why forced guessing instead of inheriting loadcase preference
       else skipping
         stepFraction = 0                                                                            ! fraction scaled by stepFactor**cutLevel
-
+  
         subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel)
           remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time
           time = time + timeinc                                                                     ! forward target time
@@ -417,7 +418,7 @@ program DAMASK_grid
                         deformation_BC     = loadCases(currentLoadCase)%deformation, &
                         stress_BC          = loadCases(currentLoadCase)%stress, &
                         rotation_BC        = loadCases(currentLoadCase)%rot)
-
+  
               case(FIELD_THERMAL_ID); call grid_thermal_spectral_forward(cutBack)
               case(FIELD_DAMAGE_ID);  call grid_damage_spectral_forward(cutBack)
             end select
@@ -432,21 +433,21 @@ program DAMASK_grid
             do field = 1, nActiveFields
               select case(loadCases(currentLoadCase)%ID(field))
                 case(FIELD_MECH_ID)
-                  solres(field) = mech_solution(&
+                  solres(field) = mech_solution (&
                                          incInfo, &
                                          stress_BC   = loadCases(currentLoadCase)%stress, &
                                          rotation_BC = loadCases(currentLoadCase)%rot)
-
+  
                 case(FIELD_THERMAL_ID)
                   solres(field) = grid_thermal_spectral_solution(timeinc,timeIncOld)
-
+  
                 case(FIELD_DAMAGE_ID)
                   solres(field) = grid_damage_spectral_solution(timeinc,timeIncOld)
-
+  
               end select
-
+  
               if (.not. solres(field)%converged) exit                                               ! no solution found
-
+  
             enddo
             stagIter = stagIter + 1
             stagIterate =            stagIter < stagItMax &
@@ -480,17 +481,17 @@ program DAMASK_grid
             if (worldrank == 0) close(statUnit)
             call quit(0)                                                                            ! quit
           endif
-
+  
         enddo subStepLooping
-
+  
         cutBackLevel = max(0, cutBackLevel - 1)                                                     ! try half number of subincs next inc
-
+  
         if (all(solres(:)%converged)) then
           write(6,'(/,a,i0,a)') ' increment ', totalIncsCounter, ' converged'
         else
           write(6,'(/,a,i0,a)') ' increment ', totalIncsCounter, ' NOT converged'
         endif; flush(6)
-
+  
         if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0) then                          ! at output frequency
           write(6,'(1/,a)') ' ... writing results to file ......................................'
           flush(6)
@@ -501,17 +502,17 @@ program DAMASK_grid
           call CPFEM_restartWrite
         endif
       endif skipping
-
+  
      enddo incLooping
-
+  
   enddo loadCaseLooping
-
+ 
-
+ 
 !--------------------------------------------------------------------------------------------------
 ! report summary of whole calculation
   write(6,'(/,a)') ' ###########################################################################'
   if (worldrank == 0) close(statUnit)
-
+  
   call quit(0)                                                                                      ! no complains ;)
-
+  
 end program DAMASK_grid

src/grid/discretization_grid.f90

@@ -9,6 +9,7 @@ module discretization_grid
   use PETScsys
 
   use prec
+  use parallelization
   use system_routines
   use base64
   use zlib
@@ -66,12 +67,16 @@ subroutine discretization_grid_init(restart)
 
   write(6,'(/,a)') ' <<<+-  discretization_grid init  -+>>>'; flush(6)
 
-  if(index(geometryFile,'.vtr') /= 0) then
+  if(index(interface_geomFile,'.vtr') /= 0) then
     call readVTR(grid,geomSize,origin,microstructureAt)
   else
     call readGeom(grid,geomSize,origin,microstructureAt)
   endif
 
+  print'(/,a,3(i12  ))',  ' grid     a b c: ', grid
+  print'(a,3(es12.5))',   ' size     x y z: ', geomSize
+  print'(a,3(es12.5))',   ' origin   x y z: ', origin
+
 !--------------------------------------------------------------------------------------------------
 ! grid solver specific quantities
   if(worldsize>grid(3)) call IO_error(894, ext_msg='number of processes exceeds grid(3)')
@@ -92,8 +97,8 @@ subroutine discretization_grid_init(restart)
 
 !-------------------------------------------------------------------------------------------------
 ! debug parameters
-  debug_element = debug_root%get_asInt('element',defaultVal=1)
+  debug_element = config_debug%get_asInt('element',defaultVal=1)
-  debug_ip      = debug_root%get_asInt('integrationpoint',defaultVal=1)
+  debug_ip      = config_debug%get_asInt('integrationpoint',defaultVal=1)
 
 !--------------------------------------------------------------------------------------------------
 ! general discretization
@@ -172,10 +177,10 @@ subroutine readGeom(grid,geomSize,origin,microstructure)
 
 !--------------------------------------------------------------------------------------------------
 ! read raw data as stream
-  inquire(file = trim(geometryFile), size=fileLength)
+  inquire(file = trim(interface_geomFile), size=fileLength)
-  open(newunit=fileUnit, file=trim(geometryFile), access='stream',&
+  open(newunit=fileUnit, file=trim(interface_geomFile), access='stream',&
        status='old', position='rewind', action='read',iostat=myStat)
-  if(myStat /= 0) call IO_error(100,ext_msg=trim(geometryFile))
+  if(myStat /= 0) call IO_error(100,ext_msg=trim(interface_geomFile))
   allocate(character(len=fileLength)::rawData)
   read(fileUnit) rawData
   close(fileUnit)
@@ -326,10 +331,10 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
 
 !--------------------------------------------------------------------------------------------------
 ! read raw data as stream
-  inquire(file = trim(geometryFile), size=fileLength)
+  inquire(file = trim(interface_geomFile), size=fileLength)
-  open(newunit=fileUnit, file=trim(geometryFile), access='stream',&
+  open(newunit=fileUnit, file=trim(interface_geomFile), access='stream',&
        status='old', position='rewind', action='read',iostat=myStat)
-  if(myStat /= 0) call IO_error(100,ext_msg=trim(geometryFile))
+  if(myStat /= 0) call IO_error(100,ext_msg=trim(interface_geomFile))
   allocate(character(len=fileLength)::fileContent)
   read(fileUnit) fileContent
   close(fileUnit)
@@ -433,7 +438,7 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
     coords = as_pReal(base64_str,headerType,compressed,dataType)
 
     delta = coords(2:) - coords(:size(coords)-1)
-    if(any(delta<0.0_pReal) .or. dNeq(maxval(delta),minval(delta))) &
+    if(any(delta<0.0_pReal) .or. dNeq(maxval(delta),minval(delta),1.0e-8_pReal*maxval(abs(coords)))) &
       call IO_error(error_ID = 844, ext_msg = 'grid spacing')
 
     grid(direction)     = size(coords)-1
@@ -457,13 +462,13 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
 
     select case(dataType)
       case('Int32')
-        as_Int = int(bytes_to_C_INT32_T(asBytes(base64_str,headerType,compressed)))
+        as_Int = int(prec_bytesToC_INT32_T(asBytes(base64_str,headerType,compressed)))
       case('Int64')
-        as_Int = int(bytes_to_C_INT64_T(asBytes(base64_str,headerType,compressed)))
+        as_Int = int(prec_bytesToC_INT64_T(asBytes(base64_str,headerType,compressed)))
       case('Float32')
-        as_Int = int(bytes_to_C_FLOAT  (asBytes(base64_str,headerType,compressed)))
+        as_Int = int(prec_bytesToC_FLOAT  (asBytes(base64_str,headerType,compressed)))
       case('Float64')
-        as_Int = int(bytes_to_C_DOUBLE (asBytes(base64_str,headerType,compressed)))
+        as_Int = int(prec_bytesToC_DOUBLE (asBytes(base64_str,headerType,compressed)))
       case default
         call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType))
     end select
@@ -485,13 +490,13 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
 
     select case(dataType)
       case('Int32')
-        as_pReal = real(bytes_to_C_INT32_T(asBytes(base64_str,headerType,compressed)),pReal)
+        as_pReal = real(prec_bytesToC_INT32_T(asBytes(base64_str,headerType,compressed)),pReal)
       case('Int64')
-        as_pReal = real(bytes_to_C_INT64_T(asBytes(base64_str,headerType,compressed)),pReal)
+        as_pReal = real(prec_bytesToC_INT64_T(asBytes(base64_str,headerType,compressed)),pReal)
       case('Float32')
-        as_pReal = real(bytes_to_C_FLOAT  (asBytes(base64_str,headerType,compressed)),pReal)
+        as_pReal = real(prec_bytesToC_FLOAT  (asBytes(base64_str,headerType,compressed)),pReal)
       case('Float64')
-        as_pReal = real(bytes_to_C_DOUBLE (asBytes(base64_str,headerType,compressed)),pReal)
+        as_pReal = real(prec_bytesToC_DOUBLE (asBytes(base64_str,headerType,compressed)),pReal)
       case default
         call IO_error(844_pInt,ext_msg='unknown data type: '//trim(dataType))
     end select
@@ -538,15 +543,15 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
     integer(pI64) :: headerLen, nBlock, b,s,e
 
     if    (headerType == 'UInt32') then
-      temp = int(bytes_to_C_INT32_T(base64_to_bytes(base64_str(:base64_nChar(4_pI64)))),pI64)
+      temp = int(prec_bytesToC_INT32_T(base64_to_bytes(base64_str(:base64_nChar(4_pI64)))),pI64)
       nBlock = int(temp(1),pI64)
       headerLen = 4_pI64 * (3_pI64 + nBlock)
-      temp = int(bytes_to_C_INT32_T(base64_to_bytes(base64_str(:base64_nChar(headerLen)))),pI64)
+      temp = int(prec_bytesToC_INT32_T(base64_to_bytes(base64_str(:base64_nChar(headerLen)))),pI64)
     elseif(headerType == 'UInt64') then
-      temp = int(bytes_to_C_INT64_T(base64_to_bytes(base64_str(:base64_nChar(8_pI64)))),pI64)
+      temp = int(prec_bytesToC_INT64_T(base64_to_bytes(base64_str(:base64_nChar(8_pI64)))),pI64)
       nBlock = int(temp(1),pI64)
       headerLen = 8_pI64 * (3_pI64 + nBlock)
-      temp = int(bytes_to_C_INT64_T(base64_to_bytes(base64_str(:base64_nChar(headerLen)))),pI64)
+      temp = int(prec_bytesToC_INT64_T(base64_to_bytes(base64_str(:base64_nChar(headerLen)))),pI64)
     endif
 
     allocate(size_inflated(nBlock),source=temp(2))
@@ -584,13 +589,13 @@ subroutine readVTR(grid,geomSize,origin,microstructure)
     s=0_pI64
     if    (headerType == 'UInt32') then
       do while(s+base64_nChar(4_pI64)<(len(base64_str,pI64)))
-        nByte = int(bytes_to_C_INT32_T(base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(4_pI64)))),pI64)
+        nByte = int(prec_bytesToC_INT32_T(base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(4_pI64)))),pI64)
         bytes = [bytes,base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(4_pI64+nByte(1))),5_pI64)]
         s = s + base64_nChar(4_pI64+nByte(1))
       enddo
     elseif(headerType == 'UInt64') then
       do while(s+base64_nChar(8_pI64)<(len(base64_str,pI64)))
-        nByte = int(bytes_to_C_INT64_T(base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(8_pI64)))),pI64)
+        nByte = int(prec_bytesToC_INT64_T(base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(8_pI64)))),pI64)
         bytes = [bytes,base64_to_bytes(base64_str(s+1_pI64:s+base64_nChar(8_pI64+nByte(1))),9_pI64)]
         s = s + base64_nChar(8_pI64+nByte(1))
       enddo

src/grid/grid_damage_spectral.f90

@@ -11,12 +11,13 @@ module grid_damage_spectral
   use PETScsnes
 
   use prec
+  use parallelization
   use IO
   use spectral_utilities
   use discretization_grid
   use damage_nonlocal
-  use config
   use YAML_types
+  use config
  
   implicit none
   private
@@ -83,12 +84,12 @@ subroutine grid_damage_spectral_init
  
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameters and do sanity checks
-  num_grid => numerics_root%get('grid',defaultVal=emptyDict)
+  num_grid => config_numerics%get('grid',defaultVal=emptyDict)
   num%itmax           = num_grid%get_asInt   ('itmax',defaultVal=250)
   num%eps_damage_atol = num_grid%get_asFloat ('eps_damage_atol',defaultVal=1.0e-2_pReal)
   num%eps_damage_rtol = num_grid%get_asFloat ('eps_damage_rtol',defaultVal=1.0e-6_pReal)
  
-  num_generic => numerics_root%get('generic',defaultVal=emptyDict)
+  num_generic => config_numerics%get('generic',defaultVal=emptyDict)
   num%residualStiffness = num_generic%get_asFloat('residualStiffness', defaultVal=1.0e-6_pReal)
  
   if (num%residualStiffness < 0.0_pReal)   call IO_error(301,ext_msg='residualStiffness')

src/grid/grid_mech_FEM.f90

@@ -11,6 +11,7 @@ module grid_mech_FEM
   use PETScsnes
 
   use prec
+  use parallelization
   use DAMASK_interface
   use HDF5_utilities
   use math
@@ -125,12 +126,12 @@ subroutine grid_mech_FEM_init
 
 !-----------------------------------------------------------------------------------------------
 ! debugging options
-  debug_grid => debug_root%get('grid', defaultVal=emptyList)
+  debug_grid => config_debug%get('grid', defaultVal=emptyList)
   debugRotation = debug_grid%contains('rotation')
  
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameter and do sanity checks
-  num_grid => numerics_root%get('grid',defaultVal=emptyDict)
+  num_grid => config_numerics%get('grid',defaultVal=emptyDict)
   num%eps_div_atol    = num_grid%get_asFloat ('eps_div_atol',    defaultVal=1.0e-4_pReal)
   num%eps_div_rtol    = num_grid%get_asFloat ('eps_div_rtol',    defaultVal=5.0e-4_pReal)
   num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol', defaultVal=1.0e3_pReal)

src/grid/grid_mech_spectral_basic.f90

@@ -11,6 +11,7 @@ module grid_mech_spectral_basic
   use PETScsnes
 
   use prec
+  use parallelization
   use DAMASK_interface
   use HDF5_utilities
   use math
@@ -119,12 +120,12 @@ subroutine grid_mech_spectral_basic_init
 
 !-------------------------------------------------------------------------------------------------
 ! debugging options
-  debug_grid => debug_root%get('grid', defaultVal=emptyList)
+  debug_grid => config_debug%get('grid', defaultVal=emptyList)
   debugRotation = debug_grid%contains('rotation')
   
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameters and do sanity checks
-  num_grid => numerics_root%get('grid',defaultVal=emptyDict)
+  num_grid => config_numerics%get('grid',defaultVal=emptyDict)
 
   num%update_gamma    = num_grid%get_asBool   ('update_gamma',   defaultVal=.false.)
   num%eps_div_atol    = num_grid%get_asFloat  ('eps_div_atol',   defaultVal=1.0e-4_pReal)

src/grid/grid_mech_spectral_polarisation.f90

@@ -11,6 +11,7 @@ module grid_mech_spectral_polarisation
   use PETScsnes
 
   use prec
+  use parallelization
   use DAMASK_interface
   use HDF5_utilities
   use math
@@ -129,12 +130,12 @@ subroutine grid_mech_spectral_polarisation_init
 
 !------------------------------------------------------------------------------------------------
 ! debugging options
-  debug_grid => debug_root%get('grid',defaultVal=emptyList)
+  debug_grid => config_debug%get('grid',defaultVal=emptyList)
   debugRotation = debug_grid%contains('rotation')
 
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameters
-  num_grid => numerics_root%get('grid',defaultVal=emptyDict)
+  num_grid => config_numerics%get('grid',defaultVal=emptyDict)
 
   num%update_gamma       = num_grid%get_asBool  ('update_gamma',    defaultVal=.false.)
   num%eps_div_atol       = num_grid%get_asFloat ('eps_div_atol',    defaultVal=1.0e-4_pReal)

src/grid/grid_thermal_spectral.f90

@@ -11,6 +11,7 @@ module grid_thermal_spectral
   use PETScsnes
 
   use prec
+  use parallelization
   use IO
   use spectral_utilities
   use discretization_grid
@@ -80,7 +81,7 @@ subroutine grid_thermal_spectral_init
 
 !-------------------------------------------------------------------------------------------------
 ! read numerical parameter and do sanity checks
-  num_grid => numerics_root%get('grid',defaultVal=emptyDict)
+  num_grid => config_numerics%get('grid',defaultVal=emptyDict)
   num%itmax            = num_grid%get_asInt   ('itmax',           defaultVal=250)
   num%eps_thermal_atol = num_grid%get_asFloat ('eps_thermal_atol',defaultVal=1.0e-2_pReal)
   num%eps_thermal_rtol = num_grid%get_asFloat ('eps_thermal_rtol',defaultVal=1.0e-6_pReal)

src/grid/spectral_utilities.f90

@@ -10,11 +10,11 @@ module spectral_utilities
 
   use prec
   use DAMASK_interface
+  use parallelization
   use math
   use rotations
   use IO
   use discretization_grid
-  use config
   use discretization
   use homogenization
 
@@ -109,15 +109,10 @@ module spectral_utilities
   end type tSolutionParams
 
   type, private :: tNumerics
-    real(pReal) :: &
-      FFTW_timelimit                                                                                !< timelimit for FFTW plan creation, see www.fftw.org
     integer :: &
       divergence_correction                                                                         !< scale divergence/curl calculation: [0: no correction, 1: size scaled to 1, 2: size scaled to Npoints]
     logical :: &
       memory_efficient                                                                              !< calculate gamma operator on the fly
-    character(len=:), allocatable :: &
-      spectral_derivative, &                                                                        !< approximation used for derivatives in Fourier space
-      FFTW_plan_mode                                                                                !< FFTW plan mode, see www.fftw.org
   end type tNumerics
 
   type(tNumerics), private :: num                                                                   ! numerics parameters. Better name?
@@ -191,23 +186,23 @@ subroutine spectral_utilities_init
     num_grid, &
     debug_grid                                                                                      ! pointer to grid  debug options
 
-  write(6,'(/,a)') ' <<<+-  spectral_utilities init  -+>>>'
+  print'(/,a)', ' <<<+-  spectral_utilities init  -+>>>'
 
-  write(6,'(/,a)') ' Diehl, Diploma Thesis TU München, 2010'
+  print*, 'Diehl, Diploma Thesis TU München, 2010'
-  write(6,'(a)')   ' https://doi.org/10.13140/2.1.3234.3840'
+  print*, 'https://doi.org/10.13140/2.1.3234.3840'//IO_EOL
 
-  write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
+  print*, 'Eisenlohr et al., International Journal of Plasticity 46:37–53, 2013'
-  write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2012.09.012'
+  print*, 'https://doi.org/10.1016/j.ijplas.2012.09.012'//IO_EOL
 
-  write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
+  print*, 'Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
-  write(6,'(a)')   ' https://doi.org/10.1016/j.ijplas.2014.02.006'
+  print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'//IO_EOL
 
-  write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, 2019'
+  print*, 'Shanthraj et al., Handbook of Mechanics of Materials, 2019'
-  write(6,'(a)')   ' https://doi.org/10.1007/978-981-10-6855-3_80'
+  print*, 'https://doi.org/10.1007/978-981-10-6855-3_80'
 
 !--------------------------------------------------------------------------------------------------
 ! set debugging parameters
-  debug_grid      => debug_root%get('grid',defaultVal=emptyList)
+  debug_grid      => config_debug%get('grid',defaultVal=emptyList)
   debugGeneral    =  debug_grid%contains('basic')
   debugRotation   =  debug_grid%contains('rotation')
   debugPETSc      =  debug_grid%contains('petsc')
@@ -218,7 +213,7 @@ subroutine spectral_utilities_init
                  trim(PETScDebug), &
                  ' add more using the PETSc_Options keyword in numerics.yaml '; flush(6)
 
-  num_grid => numerics_root%get('grid',defaultVal=emptyDict)
+  num_grid => config_numerics%get('grid',defaultVal=emptyDict)
 
   call PETScOptionsClear(PETSC_NULL_OPTIONS,ierr)
   CHKERRQ(ierr)
@@ -231,19 +226,13 @@ subroutine spectral_utilities_init
   grid1Red = grid(1)/2 + 1
   wgt = 1.0/real(product(grid),pReal)
 
-  write(6,'(/,a,3(i12  ))')  ' grid     a b c: ', grid
+  num%memory_efficient      = num_grid%get_asInt('memory_efficient',      defaultVal=1) > 0         ! ToDo: should be logical in YAML file
-  write(6,'(a,3(es12.5))')   ' size     x y z: ', geomSize
+  num%divergence_correction = num_grid%get_asInt('divergence_correction', defaultVal=2)
-
-  num%memory_efficient      = num_grid%get_asInt   ('memory_efficient',       defaultVal=1) > 0
-  num%FFTW_timelimit        = num_grid%get_asFloat ('fftw_timelimit',         defaultVal=-1.0_pReal)
-  num%divergence_correction = num_grid%get_asInt   ('divergence_correction',  defaultVal=2)
-  num%spectral_derivative   = num_grid%get_asString('derivative',             defaultVal='continuous')
-  num%FFTW_plan_mode        = num_grid%get_asString('fftw_plan_mode',         defaultVal='FFTW_MEASURE')
 
   if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
     call IO_error(301,ext_msg='divergence_correction')
 
-  select case (num%spectral_derivative)
+  select case (num_grid%get_asString('derivative',defaultVal='continuous'))
     case ('continuous')
       spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID
     case ('central_difference')
@@ -251,7 +240,7 @@ subroutine spectral_utilities_init
     case ('FWBW_difference')
       spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID
     case default
-      call IO_error(892,ext_msg=trim(num%spectral_derivative))
+      call IO_error(892,ext_msg=trim(num_grid%get_asString('derivative')))
   end select
 
 !--------------------------------------------------------------------------------------------------
@@ -272,8 +261,7 @@ subroutine spectral_utilities_init
     scaledGeomSize = geomSize
   endif
 
-
+  select case(IO_lc(num_grid%get_asString('fftw_plan_mode',defaultVal='FFTW_MEASURE')))
-  select case(IO_lc(num%FFTW_plan_mode))                                                            ! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f
     case('fftw_estimate')                                                                           ! ordered from slow execution (but fast plan creation) to fast execution
       FFTW_planner_flag = FFTW_ESTIMATE
     case('fftw_measure')
@@ -283,14 +271,14 @@ subroutine spectral_utilities_init
     case('fftw_exhaustive')
       FFTW_planner_flag = FFTW_EXHAUSTIVE
     case default
-      call IO_warning(warning_ID=47,ext_msg=trim(IO_lc(num%FFTW_plan_mode)))
+      call IO_warning(warning_ID=47,ext_msg=trim(IO_lc(num_grid%get_asString('fftw_plan_mode'))))
       FFTW_planner_flag = FFTW_MEASURE
   end select
 
 !--------------------------------------------------------------------------------------------------
 ! general initialization of FFTW (see manual on fftw.org for more details)
-  if (pReal /= C_DOUBLE .or. kind(1) /= C_INT) call IO_error(0,ext_msg='Fortran to C')              ! check for correct precision in C
+  if (pReal /= C_DOUBLE .or. kind(1) /= C_INT) error stop 'C and Fortran datatypes do not match'
-  call fftw_set_timelimit(num%FFTW_timelimit)                                                       ! set timelimit for plan creation
+  call fftw_set_timelimit(num_grid%get_asFloat('fftw_timelimit',defaultVal=-1.0_pReal))
 
   if (debugGeneral) write(6,'(/,a)') ' FFTW initialized'; flush(6)
 
@@ -731,7 +719,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
 !--------------------------------------------------------------------------------------------------
 ! check if inversion was successful
     sTimesC = matmul(c_reduced,s_reduced)
-    errmatinv = errmatinv .or. any(dNeq(sTimesC,math_identity2nd(size_reduced),1.0e-12_pReal))
+    errmatinv = errmatinv .or. any(dNeq(sTimesC,math_eye(size_reduced),1.0e-12_pReal))
     if (debugGeneral .or. errmatinv) then
       write(formatString, '(i2)') size_reduced
       formatString = '(/,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
@@ -1104,11 +1092,13 @@ end subroutine utilities_updateCoords
 subroutine utilities_saveReferenceStiffness
 
   integer :: &
-    fileUnit
+    fileUnit,ierr
 
   if (worldrank == 0) then
     write(6,'(a)') ' writing reference stiffness data required for restart to file'; flush(6)
-    fileUnit = IO_open_binary(trim(getSolverJobName())//'.C_ref','w')
+    open(newunit=fileUnit, file=getSolverJobName()//'.C_ref',&
+         status='replace',access='stream',action='write',iostat=ierr)
+    if(ierr /=0) call IO_error(100,ext_msg='could not open file '//getSolverJobName()//'.C_ref')
     write(fileUnit) C_ref
     close(fileUnit)
   endif

src/homogenization.f90

@@ -149,20 +149,20 @@ subroutine homogenization_init
     num_homogGeneric, &
     debug_homogenization
 
-  debug_homogenization => debug_root%get('homogenization', defaultVal=emptyList)
+  debug_homogenization => config_debug%get('homogenization', defaultVal=emptyList)
   debugHomog%basic       =  debug_homogenization%contains('basic')
   debugHomog%extensive   =  debug_homogenization%contains('extensive')
   debugHomog%selective   =  debug_homogenization%contains('selective')
-  debugHomog%element     =  debug_root%get_asInt('element',defaultVal = 1)
+  debugHomog%element     =  config_debug%get_asInt('element',defaultVal = 1)
-  debugHomog%ip          =  debug_root%get_asInt('integrationpoint',defaultVal = 1)
+  debugHomog%ip          =  config_debug%get_asInt('integrationpoint',defaultVal = 1)
-  debugHomog%grain       =  debug_root%get_asInt('grain',defaultVal = 1)
+  debugHomog%grain       =  config_debug%get_asInt('grain',defaultVal = 1)
 
   if (debugHomog%grain < 1 &
     .or. debugHomog%grain > homogenization_Ngrains(material_homogenizationAt(debugHomog%element))) &
     call IO_error(602,ext_msg='constituent', el=debugHomog%element, g=debugHomog%grain)
 
 
-  num_homog        => numerics_root%get('homogenization',defaultVal=emptyDict)
+  num_homog        => config_numerics%get('homogenization',defaultVal=emptyDict)
   num_homogMech    => num_homog%get('mech',defaultVal=emptyDict)
   num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict)
 
@@ -186,7 +186,7 @@ subroutine homogenization_init
   materialpoint_F = materialpoint_F0                                                                ! initialize to identity
   allocate(materialpoint_P(3,3,discretization_nIP,discretization_nElem),              source=0.0_pReal)
 
-  write(6,'(/,a)') ' <<<+-  homogenization init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  homogenization init  -+>>>'; flush(6)
 
   num%nMPstate          = num_homogGeneric%get_asInt  ('nMPstate',     defaultVal=10)
   num%subStepMinHomog   = num_homogGeneric%get_asFloat('subStepMin',   defaultVal=1.0e-3_pReal)
@@ -228,11 +228,11 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
 #ifdef DEBUG
 
   if (debugHomog%basic) then
-    write(6,'(/a,i5,1x,i2)') '<< HOMOG >> Material Point start at el ip ', debugHomog%element, debugHomog%ip
+    print'(/a,i5,1x,i2)', ' << HOMOG >> Material Point start at el ip ', debugHomog%element, debugHomog%ip
 
-    write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< HOMOG >> F0', &
+    print'(a,/,3(12x,3(f14.9,1x)/))', ' << HOMOG >> F0', &
                                     transpose(materialpoint_F0(1:3,1:3,debugHomog%ip,debugHomog%element))
-    write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< HOMOG >> F', &
+    print'(a,/,3(12x,3(f14.9,1x)/))', ' << HOMOG >> F', &
                                     transpose(materialpoint_F(1:3,1:3,debugHomog%ip,debugHomog%element))
   endif
 #endif
@@ -292,12 +292,11 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
 
         if (converged(i,e)) then
 #ifdef DEBUG
-          if (debugHomog%extensive &
+          if (debugHomog%extensive .and. ((e == debugHomog%element .and. i == debugHomog%ip) &
-             .and. ((e == debugHomog%element .and. i == debugHomog%ip) &
+              .or. .not. debugHomog%selective)) then
-                    .or. .not. debugHomog%selective)) then
+            print'(a,f12.8,a,f12.8,a,i8,1x,i2/)', ' << HOMOG >> winding forward from ', &
-            write(6,'(a,1x,f12.8,1x,a,1x,f12.8,1x,a,i8,1x,i2/)') '<< HOMOG >> winding forward from', &
+              subFrac(i,e), ' to current subFrac ', &
-              subFrac(i,e), 'to current subFrac', &
+              subFrac(i,e)+subStep(i,e),' in materialpoint_stressAndItsTangent at el ip ',e,i
-              subFrac(i,e)+subStep(i,e),'in materialpoint_stressAndItsTangent at el ip',e,i
           endif
 #endif
 
@@ -342,20 +341,17 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
                num%subStepSizeHomog * subStep(i,e) <=  num%subStepMinHomog ) then                   ! would require too small subStep
                                                                                                     ! cutback makes no sense
             if (.not. terminallyIll) then                                                           ! so first signals terminally ill...
-              !$OMP CRITICAL (write2out)
+              print*, ' Integration point ', i,' at element ', e, ' terminally ill'
-              write(6,*) 'Integration point ', i,' at element ', e, ' terminally ill'
-              !$OMP END CRITICAL (write2out)
             endif
             terminallyIll = .true.                                                                  ! ...and kills all others
           else                                                                                      ! cutback makes sense
             subStep(i,e) = num%subStepSizeHomog * subStep(i,e)                                      ! crystallite had severe trouble, so do a significant cutback
 
 #ifdef DEBUG
-            if (debugHomog%extensive &
+            if (debugHomog%extensive .and. ((e == debugHomog%element .and. i == debugHomog%ip) &
-               .and. ((e == debugHomog%element .and. i == debugHomog%ip) &
+                .or. .not. debugHomog%selective)) then
-                     .or. .not. debugHomog%selective)) then
+              print'(a,f12.8,a,i8,1x,i2/)', &
-              write(6,'(a,1x,f12.8,a,i8,1x,i2/)') &
+                '<< HOMOG >> cutback step in materialpoint_stressAndItsTangent with new subStep: ',&
-                '<< HOMOG >> cutback step in materialpoint_stressAndItsTangent with new subStep:',&
                 subStep(i,e),' at el ip',e,i
             endif
 #endif
@@ -469,7 +465,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
     enddo elementLooping4
     !$OMP END PARALLEL DO
   else
-    write(6,'(/,a,/)') '<< HOMOG >> Material Point terminally ill'
+    print'(/,a,/)', ' << HOMOG >> Material Point terminally ill'
   endif
 
 end subroutine materialpoint_stressAndItsTangent

src/homogenization_mech_RGC.f90

@@ -92,16 +92,18 @@ module subroutine mech_RGC_init(num_homogMech)
     homog, &
     homogMech
 
-  write(6,'(/,a)') ' <<<+-  homogenization_mech_rgc init  -+>>>'
+  print'(/,a)', ' <<<+-  homogenization_mech_rgc init  -+>>>'
-
-  write(6,'(/,a)') ' Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
-  write(6,'(a)')   ' https://doi.org/10.1007/s12289-009-0619-1'
-
-  write(6,'(/,a)') ' Tjahjanto et al., Modelling and Simulation in Materials Science and Engineering 18:015006, 2010'
-  write(6,'(a)')   ' https://doi.org/10.1088/0965-0393/18/1/015006'
 
   Ninstance = count(homogenization_type == HOMOGENIZATION_RGC_ID)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
+
+  print*, 'Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'
+  print*, 'https://doi.org/10.1007/s12289-009-0619-1'//IO_EOL
+
+  print*, 'Tjahjanto et al., Modelling and Simulation in Materials Science and Engineering 18:015006, 2010'
+  print*,   'https://doi.org/10.1088/0965-0393/18/1/015006'//IO_EOL
+
+
 
   allocate(param(Ninstance))
   allocate(state(Ninstance))
@@ -139,7 +141,7 @@ module subroutine mech_RGC_init(num_homogMech)
   if (num%volDiscrPow <= 0.0_pReal)  call IO_error(301,ext_msg='volDiscrPw_RGC')
 
 
-  material_homogenization => material_root%get('homogenization')
+  material_homogenization => config_material%get('homogenization')
   do h = 1, size(homogenization_type)
     if (homogenization_type(h) /= HOMOGENIZATION_RGC_ID) cycle
     homog => material_homogenization%get(h)
@@ -240,11 +242,11 @@ module subroutine mech_RGC_partitionDeformation(F,avgF,instance,of)
 
 #ifdef DEBUG
     if (debugHomog%extensive) then
-      write(6,'(1x,a32,1x,i3)')'Deformation gradient of grain: ',iGrain
+      print'(a,i3)',' Deformation gradient of grain: ',iGrain
       do i = 1,3
-        write(6,'(1x,3(e15.8,1x))')(F(i,j,iGrain), j = 1,3)
+        print'(1x,3(e15.8,1x))',(F(i,j,iGrain), j = 1,3)
       enddo
-      write(6,*)' '
+      print*,' '
       flush(6)
     endif
 #endif
@@ -303,11 +305,11 @@ module procedure mech_RGC_updateState
 
 #ifdef DEBUG
   if (debugHomog%extensive) then
-    write(6,'(1x,a30)')'Obtained state: '
+    print*, 'Obtained state: '
     do i = 1,size(stt%relaxationVector(:,of))
-      write(6,'(1x,2(e15.8,1x))') stt%relaxationVector(i,of)
+      print'(1x,2(e15.8,1x))', stt%relaxationVector(i,of)
     enddo
-    write(6,*)' '
+    print*,' '
   endif
 #endif
 
@@ -319,22 +321,6 @@ module procedure mech_RGC_updateState
 ! calculating volume discrepancy and stress penalty related to overall volume discrepancy
   call volumePenalty(D,dst%volumeDiscrepancy(of),avgF,F,nGrain,instance,of)
 
-#ifdef DEBUG
-  if (debugHomog%extensive) then
-    do iGrain = 1,nGrain
-      write(6,'(1x,a30,1x,i3,1x,a4,3(1x,e15.8))')'Mismatch magnitude of grain(',iGrain,') :',&
-        NN(1,iGrain),NN(2,iGrain),NN(3,iGrain)
-      write(6,'(/,1x,a30,1x,i3)')'Stress and penalties of grain: ',iGrain
-      do i = 1,3
-        write(6,'(1x,3(e15.8,1x),1x,3(e15.8,1x),1x,3(e15.8,1x))')(P(i,j,iGrain), j = 1,3), &
-                                                                 (R(i,j,iGrain), j = 1,3), &
-                                                                 (D(i,j,iGrain), j = 1,3)
-      enddo
-      write(6,*)' '
-    enddo
-  endif
-#endif
-
 !------------------------------------------------------------------------------------------------
 ! computing the residual stress from the balance of traction at all (interior) interfaces
   do iNum = 1,nIntFaceTot
@@ -369,9 +355,9 @@ module procedure mech_RGC_updateState
 
 #ifdef DEBUG
     if (debugHomog%extensive) then
-      write(6,'(1x,a30,1x,i3)')'Traction at interface: ',iNum
+      print'(a,i3)',' Traction at interface: ',iNum
-      write(6,'(1x,3(e15.8,1x))')(tract(iNum,j), j = 1,3)
+      print'(1x,3(e15.8,1x))',(tract(iNum,j), j = 1,3)
-      write(6,*)' '
+      print*,' '
     endif
 #endif
   enddo
@@ -385,12 +371,11 @@ module procedure mech_RGC_updateState
   if (debugHomog%extensive .and. prm%of_debug == of) then
     stresLoc = maxloc(abs(P))
     residLoc = maxloc(abs(tract))
-    write(6,'(1x,a)')' '
+    print'(a,i2,1x,i4)',' RGC residual check ... ',ip,el
-    write(6,'(1x,a,1x,i2,1x,i4)')'RGC residual check ...',ip,el
+    print'(a,e15.8,a,i3,a,i2,i2)', ' Max stress: ',stresMax, &
-    write(6,'(1x,a15,1x,e15.8,1x,a7,i3,1x,a12,i2,i2)')'Max stress: ',stresMax, &
+               '@ grain ',stresLoc(3),' in component ',stresLoc(1),stresLoc(2)
-               '@ grain',stresLoc(3),'in component',stresLoc(1),stresLoc(2)
+    print'(a,e15.8,a,i3,a,i2)',' Max residual: ',residMax, &
-    write(6,'(1x,a15,1x,e15.8,1x,a7,i3,1x,a12,i2)')'Max residual: ',residMax, &
+               ' @ iface ',residLoc(1),' in direction ',residLoc(2)
-               '@ iface',residLoc(1),'in direction',residLoc(2)
     flush(6)
   endif
 #endif
@@ -403,7 +388,7 @@ module procedure mech_RGC_updateState
     mech_RGC_updateState = .true.
 #ifdef DEBUG
     if (debugHomog%extensive .and. prm%of_debug == of) &
-      write(6,'(1x,a55,/)')'... done and happy'; flush(6)
+      print*, '... done and happy'; flush(6)
 #endif
 
 !--------------------------------------------------------------------------------------------------
@@ -423,14 +408,14 @@ module procedure mech_RGC_updateState
 
 #ifdef DEBUG
     if (debugHomog%extensive .and. prm%of_debug == of) then
-      write(6,'(1x,a30,1x,e15.8)')   'Constitutive work: ',stt%work(of)
+      print'(a,e15.8)',       ' Constitutive work: ',stt%work(of)
-      write(6,'(1x,a30,3(1x,e15.8))')'Magnitude mismatch: ',dst%mismatch(1,of), &
+      print'(a,3(1x,e15.8))', ' Magnitude mismatch: ',dst%mismatch(1,of), &
-                                                            dst%mismatch(2,of), &
+                                                      dst%mismatch(2,of), &
-                                                            dst%mismatch(3,of)
+                                                      dst%mismatch(3,of)
-      write(6,'(1x,a30,1x,e15.8)')   'Penalty energy: ',          stt%penaltyEnergy(of)
+      print'(a,e15.8)',   ' Penalty energy: ',          stt%penaltyEnergy(of)
-      write(6,'(1x,a30,1x,e15.8,/)') 'Volume discrepancy: ',      dst%volumeDiscrepancy(of)
+      print'(a,e15.8,/)', ' Volume discrepancy: ',      dst%volumeDiscrepancy(of)
-      write(6,'(1x,a30,1x,e15.8)')   'Maximum relaxation rate: ', dst%relaxationRate_max(of)
+      print'(a,e15.8)',   ' Maximum relaxation rate: ', dst%relaxationRate_max(of)
-      write(6,'(1x,a30,1x,e15.8,/)') 'Average relaxation rate: ', dst%relaxationRate_avg(of)
+      print'(a,e15.8,/)', ' Average relaxation rate: ', dst%relaxationRate_avg(of)
       flush(6)
     endif
 #endif
@@ -444,7 +429,7 @@ module procedure mech_RGC_updateState
 
 #ifdef DEBUG
     if (debugHomog%extensive .and. prm%of_debug == of) &
-      write(6,'(1x,a,/)') '... broken'; flush(6)
+      print'(a,/)', ' ... broken'; flush(6)
 #endif
 
    return
@@ -452,7 +437,7 @@ module procedure mech_RGC_updateState
  else                                                                                               ! proceed with computing the Jacobian and state update
 #ifdef DEBUG
    if (debugHomog%extensive .and. prm%of_debug == of) &
-     write(6,'(1x,a,/)') '... not yet done'; flush(6)
+     print'(a,/)', ' ... not yet done'; flush(6)
 #endif
 
  endif
@@ -509,11 +494,11 @@ module procedure mech_RGC_updateState
 
 #ifdef DEBUG
   if (debugHomog%extensive) then
-    write(6,'(1x,a30)')'Jacobian matrix of stress'
+    print*, 'Jacobian matrix of stress'
     do i = 1,3*nIntFaceTot
-      write(6,'(1x,100(e11.4,1x))')(smatrix(i,j), j = 1,3*nIntFaceTot)
+      print'(1x,100(e11.4,1x))',(smatrix(i,j), j = 1,3*nIntFaceTot)
     enddo
-    write(6,*)' '
+    print*,' '
     flush(6)
   endif
 #endif
@@ -569,11 +554,11 @@ module procedure mech_RGC_updateState
 
 #ifdef DEBUG
   if (debugHomog%extensive) then
-    write(6,'(1x,a30)')'Jacobian matrix of penalty'
+    print*, 'Jacobian matrix of penalty'
     do i = 1,3*nIntFaceTot
-      write(6,'(1x,100(e11.4,1x))')(pmatrix(i,j), j = 1,3*nIntFaceTot)
+      print'(1x,100(e11.4,1x))',(pmatrix(i,j), j = 1,3*nIntFaceTot)
     enddo
-    write(6,*)' '
+    print*,' '
     flush(6)
   endif
 #endif
@@ -588,11 +573,11 @@ module procedure mech_RGC_updateState
 
 #ifdef DEBUG
   if (debugHomog%extensive) then
-    write(6,'(1x,a30)')'Jacobian matrix of penalty'
+    print*, 'Jacobian matrix of penalty'
     do i = 1,3*nIntFaceTot
-      write(6,'(1x,100(e11.4,1x))')(rmatrix(i,j), j = 1,3*nIntFaceTot)
+      print'(1x,100(e11.4,1x))',(rmatrix(i,j), j = 1,3*nIntFaceTot)
     enddo
-    write(6,*)' '
+    print*,' '
     flush(6)
   endif
 #endif
@@ -603,11 +588,11 @@ module procedure mech_RGC_updateState
 
 #ifdef DEBUG
   if (debugHomog%extensive) then
-    write(6,'(1x,a30)')'Jacobian matrix (total)'
+    print*, 'Jacobian matrix (total)'
     do i = 1,3*nIntFaceTot
-      write(6,'(1x,100(e11.4,1x))')(jmatrix(i,j), j = 1,3*nIntFaceTot)
+      print'(1x,100(e11.4,1x))',(jmatrix(i,j), j = 1,3*nIntFaceTot)
     enddo
-    write(6,*)' '
+    print*,' '
     flush(6)
   endif
 #endif
@@ -619,11 +604,11 @@ module procedure mech_RGC_updateState
 
 #ifdef DEBUG
   if (debugHomog%extensive) then
-    write(6,'(1x,a30)')'Jacobian inverse'
+    print*, 'Jacobian inverse'
     do i = 1,3*nIntFaceTot
-      write(6,'(1x,100(e11.4,1x))')(jnverse(i,j), j = 1,3*nIntFaceTot)
+      print'(1x,100(e11.4,1x))',(jnverse(i,j), j = 1,3*nIntFaceTot)
     enddo
-    write(6,*)' '
+    print*,' '
     flush(6)
   endif
 #endif
@@ -638,19 +623,19 @@ module procedure mech_RGC_updateState
   if (any(abs(drelax) > num%maxdRelax)) then                                                        ! Forcing cutback when the incremental change of relaxation vector becomes too large
     mech_RGC_updateState = [.true.,.false.]
     !$OMP CRITICAL (write2out)
-    write(6,'(1x,a,1x,i3,1x,a,1x,i3,1x,a)')'RGC_updateState: ip',ip,'| el',el,'enforces cutback'
+    print'(a,i3,a,i3,a)',' RGC_updateState: ip ',ip,' | el ',el,' enforces cutback'
-    write(6,'(1x,a,1x,e15.8)')'due to large relaxation change =',maxval(abs(drelax))
+    print'(a,e15.8)',' due to large relaxation change = ',maxval(abs(drelax))
     flush(6)
     !$OMP END CRITICAL (write2out)
   endif
 
 #ifdef DEBUG
   if (debugHomog%extensive) then
-    write(6,'(1x,a30)')'Returned state: '
+    print*, 'Returned state: '
     do i = 1,size(stt%relaxationVector(:,of))
-      write(6,'(1x,2(e15.8,1x))') stt%relaxationVector(i,of)
+      print'(1x,2(e15.8,1x))', stt%relaxationVector(i,of)
     enddo
-    write(6,*)' '
+    print*,' '
     flush(6)
   endif
 #endif
@@ -678,9 +663,6 @@ module procedure mech_RGC_updateState
     integer :: iGrain,iGNghb,iFace,i,j,k,l
     real(pReal)   :: muGrain,muGNghb,nDefNorm,bgGrain,bgGNghb
     real(pReal), parameter  :: nDefToler = 1.0e-10_pReal
-#ifdef DEBUG
-    logical :: debugActive
-#endif
 
     nGDim = param(instance)%Nconstituents
     rPen = 0.0_pReal
@@ -695,11 +677,9 @@ module procedure mech_RGC_updateState
     associate(prm => param(instance))
 
 #ifdef DEBUG
-    debugActive = debugHomog%extensive .and. prm%of_debug == of
+    if (debugHomog%extensive .and. prm%of_debug == of) then
-
+      print'(a,2(1x,i3))', ' Correction factor: ',ip,el
-    if (debugActive) then
+      print*, surfCorr
-      write(6,'(1x,a20,2(1x,i3))')'Correction factor: ',ip,el
-      write(6,*) surfCorr
     endif
 #endif
 
@@ -738,10 +718,10 @@ module procedure mech_RGC_updateState
        nDefNorm = max(nDefToler,sqrt(nDefNorm))                                                     ! approximation to zero mismatch if mismatch is zero (singularity)
        nMis(abs(intFace(1)),iGrain) = nMis(abs(intFace(1)),iGrain) + nDefNorm                       ! total amount of mismatch experienced by the grain (at all six interfaces)
 #ifdef DEBUG
-       if (debugActive) then
+       if (debugHomog%extensive .and. prm%of_debug == of) then
-         write(6,'(1x,a20,i2,1x,a20,1x,i3)')'Mismatch to face: ',intFace(1),'neighbor grain: ',iGNghb
+         print'(a,i2,a,i3)',' Mismatch to face: ',intFace(1),' neighbor grain: ',iGNghb
-         write(6,*) transpose(nDef)
+         print*, transpose(nDef)
-         write(6,'(1x,a20,e11.4)')'with magnitude: ',nDefNorm
+         print'(a,e11.4)', ' with magnitude: ',nDefNorm
        endif
 #endif
 
@@ -756,9 +736,9 @@ module procedure mech_RGC_updateState
        enddo; enddo;enddo; enddo
      enddo interfaceLoop
 #ifdef DEBUG
-     if (debugActive) then
+     if (debugHomog%extensive .and. prm%of_debug == of) then
-       write(6,'(1x,a20,i2)')'Penalty of grain: ',iGrain
+       print'(a,i2)', ' Penalty of grain: ',iGrain
-       write(6,*) transpose(rPen(1:3,1:3,iGrain))
+       print*, transpose(rPen(1:3,1:3,iGrain))
      endif
 #endif
 
@@ -805,10 +785,9 @@ module procedure mech_RGC_updateState
                          gVol(i)*transpose(math_inv33(fDef(:,:,i)))
 
 #ifdef DEBUG
-      if (debugHomog%extensive &
+      if (debugHomog%extensive .and. param(instance)%of_debug == of) then
-                  .and. param(instance)%of_debug == of) then
+        print'(a,i2)',' Volume penalty of grain: ',i
-        write(6,'(1x,a30,i2)')'Volume penalty of grain: ',i
+        print*, transpose(vPen(:,:,i))
-        write(6,*) transpose(vPen(:,:,i))
       endif
 #endif
     enddo

src/homogenization_mech_isostrain.f90

@@ -10,16 +10,16 @@ submodule(homogenization) homogenization_mech_isostrain
     parallel_ID, &
     average_ID
   end enum
- 
+
   type :: tParameters                                                                               !< container type for internal constitutive parameters
     integer :: &
       Nconstituents
     integer(kind(average_ID)) :: &
       mapping
   end type
- 
+
   type(tParameters), dimension(:), allocatable :: param                                             !< containers of constitutive parameters (len Ninstance)
-  
+
 
 contains
 
@@ -36,21 +36,21 @@ module subroutine mech_isostrain_init
     material_homogenization, &
     homog, &
     homogMech
- 
+
-  write(6,'(/,a)')   ' <<<+-  homogenization_mech_isostrain init  -+>>>'
+  print'(/,a)',   ' <<<+-  homogenization_mech_isostrain init  -+>>>'
- 
+
   Ninstance = count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
- 
+
   allocate(param(Ninstance))                                                                        ! one container of parameters per instance
 
-  material_homogenization => material_root%get('homogenization') 
+  material_homogenization => config_material%get('homogenization')
   do h = 1, size(homogenization_type)
     if (homogenization_type(h) /= HOMOGENIZATION_ISOSTRAIN_ID) cycle
     homog => material_homogenization%get(h)
     homogMech => homog%get('mech')
     associate(prm => param(homogenization_typeInstance(h)))
-   
+
     prm%Nconstituents = homogMech%get_asInt('N_constituents')
     select case(homogMech%get_asString('mapping',defaultVal = 'sum'))
       case ('sum')
@@ -60,15 +60,15 @@ module subroutine mech_isostrain_init
       case default
         call IO_error(211,ext_msg='sum'//' (mech_isostrain)')
     end select
- 
+
     NofMyHomog = count(material_homogenizationAt == h)
     homogState(h)%sizeState       = 0
     allocate(homogState(h)%state0   (0,NofMyHomog))
     allocate(homogState(h)%subState0(0,NofMyHomog))
     allocate(homogState(h)%state    (0,NofMyHomog))
-    
+
     end associate
- 
+
   enddo
 
 end subroutine mech_isostrain_init
@@ -78,30 +78,30 @@ end subroutine mech_isostrain_init
 !> @brief partitions the deformation gradient onto the constituents
 !--------------------------------------------------------------------------------------------------
 module subroutine mech_isostrain_partitionDeformation(F,avgF)
-  
+
   real(pReal),   dimension (:,:,:), intent(out) :: F                                                !< partitioned deformation gradient
-  
+
   real(pReal),   dimension (3,3),   intent(in)  :: avgF                                             !< average deformation gradient at material point
- 
+
   F = spread(avgF,3,size(F,3))
 
 end subroutine mech_isostrain_partitionDeformation
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief derive average stress and stiffness from constituent quantities 
+!> @brief derive average stress and stiffness from constituent quantities
 !--------------------------------------------------------------------------------------------------
 module subroutine mech_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,instance)
-   
+
   real(pReal),   dimension (3,3),       intent(out) :: avgP                                         !< average stress at material point
   real(pReal),   dimension (3,3,3,3),   intent(out) :: dAvgPdAvgF                                   !< average stiffness at material point
- 
+
   real(pReal),   dimension (:,:,:),     intent(in)  :: P                                            !< partitioned stresses
   real(pReal),   dimension (:,:,:,:,:), intent(in)  :: dPdF                                         !< partitioned stiffnesses
-  integer,                              intent(in)  :: instance 
+  integer,                              intent(in)  :: instance
-   
+
   associate(prm => param(instance))
-  
+
   select case (prm%mapping)
     case (parallel_ID)
       avgP       = sum(P,3)
@@ -110,7 +110,7 @@ module subroutine mech_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dP
       avgP       = sum(P,3)   /real(prm%Nconstituents,pReal)
       dAvgPdAvgF = sum(dPdF,5)/real(prm%Nconstituents,pReal)
   end select
-  
+
   end associate
 
 end subroutine mech_isostrain_averageStressAndItsTangent

src/homogenization_mech_none.f90

@@ -18,10 +18,10 @@ module subroutine mech_none_init
     h, &
     NofMyHomog
 
-  write(6,'(/,a)') ' <<<+-  homogenization_mech_none init  -+>>>'
+  print'(/,a)', ' <<<+-  homogenization_mech_none init  -+>>>'
 
   Ninstance = count(homogenization_type == HOMOGENIZATION_NONE_ID)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
 
   do h = 1, size(homogenization_type)
     if (homogenization_type(h) /= HOMOGENIZATION_NONE_ID) cycle

src/kinematics_cleavage_opening.f90

@@ -45,15 +45,14 @@ module function kinematics_cleavage_opening_init(kinematics_length) result(myKin
     kinematics, &
     kinematic_type 
        
-  write(6,'(/,a)') ' <<<+-  kinematics_cleavage_opening init  -+>>>'
+  print'(/,a)', ' <<<+-  kinematics_cleavage_opening init  -+>>>'
 
   myKinematics = kinematics_active('cleavage_opening',kinematics_length)
-  
   Ninstance = count(myKinematics)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) return
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   allocate(param(Ninstance))
   allocate(kinematics_cleavage_opening_instance(phases%length), source=0)
 

src/kinematics_slipplane_opening.f90

@@ -48,15 +48,14 @@ module function kinematics_slipplane_opening_init(kinematics_length) result(myKi
     kinematics, &
     kinematic_type 
  
-  write(6,'(/,a)') ' <<<+-  kinematics_slipplane init  -+>>>'
+  print'(/,a)', ' <<<+-  kinematics_slipplane init  -+>>>'
 
   myKinematics = kinematics_active('slipplane_opening',kinematics_length)
- 
   Ninstance = count(myKinematics)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) return
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   allocate(kinematics_slipplane_opening_instance(phases%length), source=0)
   allocate(param(Ninstance))
 

src/kinematics_thermal_expansion.f90

@@ -38,15 +38,14 @@ module function kinematics_thermal_expansion_init(kinematics_length) result(myKi
     kinematics, &
     kinematic_type 
  
-  write(6,'(/,a)') ' <<<+-  kinematics_thermal_expansion init  -+>>>'
+  print'(/,a)', ' <<<+-  kinematics_thermal_expansion init  -+>>>'
 
   myKinematics = kinematics_active('thermal_expansion',kinematics_length)
- 
   Ninstance = count(myKinematics)
-  write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
+  print'(a,i2)', ' # instances: ',Ninstance; flush(6)
   if(Ninstance == 0) return
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   allocate(param(Ninstance))
   allocate(kinematics_thermal_expansion_instance(phases%length), source=0)
 

src/lattice.f90

@@ -457,9 +457,9 @@ subroutine lattice_init
     phase, &
     elasticity
  
-  write(6,'(/,a)') ' <<<+-  lattice init  -+>>>'; flush(6)
+  print'(/,a)', ' <<<+-  lattice init  -+>>>'; flush(6)
 
-  phases => material_root%get('phase')
+  phases => config_material%get('phase')
   Nphases = phases%length
 
   allocate(lattice_structure(Nphases),source = lattice_UNDEFINED_ID)
@@ -738,7 +738,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
   type(rotation)                                       :: R
   integer                                              :: i
 
-  if (abs(sense) /= 1) call IO_error(0,ext_msg='lattice_nonSchmidMatrix')
+  if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
 
   coordinateSystem  = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,&
                                             'bcc',0.0_pReal)
@@ -2299,7 +2299,7 @@ end function equivalent_mu
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief check correctness of some lattice functions
+!> @brief Check correctness of some lattice functions.
 !--------------------------------------------------------------------------------------------------
 subroutine selfTest
 
@@ -2314,21 +2314,19 @@ subroutine selfTest
 
   system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1])
   CoSy   = buildCoordinateSystem([1],[1],system,'fcc',0.0_pReal)
-  if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) &
+  if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
-    call IO_error(0)
 
   call random_number(C)
   C(1,1) = C(1,1) + 1.0_pReal
   C = applyLatticeSymmetryC66(C,'iso')
-  if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) &
+  if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
-    call IO_error(0,ext_msg='equivalent_mu/voigt')
+  if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
-  if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) &
+  
-    call IO_error(0,ext_msg='equivalent_mu/reuss')
   lambda = C(1,2)
   if(dNeq(lambda*0.5_pReal/(lambda+equivalent_mu(C,'voigt')),equivalent_nu(C,'voigt'),1.0e-12_pReal)) &
-    call IO_error(0,ext_msg='equivalent_nu/voigt')
+    error stop 'equivalent_nu/voigt'
   if(dNeq(lambda*0.5_pReal/(lambda+equivalent_mu(C,'reuss')),equivalent_nu(C,'reuss'),1.0e-12_pReal)) &
-    call IO_error(0,ext_msg='equivalent_nu/reuss')
+    error stop 'equivalent_nu/reuss'
 
 end subroutine selfTest
 

src/list.f90

@@ -1,453 +0,0 @@
-!-------------------------------------------------------------------------------------------------
-!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief Linked list
-!--------------------------------------------------------------------------------------------------
-module list
-  use prec
-  use IO
-
-  implicit none
-  private
-   type, private :: tPartitionedString
-    character(len=:),      allocatable :: val
-    integer, dimension(:), allocatable :: pos
-  end type tPartitionedString
-
-  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
-
-      procedure :: getFloat       => getFloat
-      procedure :: getInt         => getInt
-      procedure :: getString      => getString
-
-      procedure :: getFloats      => getFloats
-      procedure :: getInts        => getInts
-      procedure :: getStrings     => getStrings
-
-  end type tPartitionedStringList
-
-contains
-
-!--------------------------------------------------------------------------------------------------
-!> @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. The data is not stored in the new element but in the current.
-!--------------------------------------------------------------------------------------------------
-subroutine add(this,string)
-
-  class(tPartitionedStringList),  target, intent(in) :: this
-  character(len=*),                       intent(in) :: string
-  type(tPartitionedStringList),   pointer            :: new, temp
-
-  if (IO_isBlank(string)) return
-
-  allocate(new)
-  temp => this
-  do while (associated(temp%next))
-    temp => temp%next
-  enddo
-  temp%string%val = IO_lc       (trim(string))
-  temp%string%pos = IO_stringPos(trim(string))
-  temp%next => new
-
-end subroutine add
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief prints all elements
-!> @details Strings are printed in order of insertion (FIFO)
-!--------------------------------------------------------------------------------------------------
-subroutine show(this)
-
-  class(tPartitionedStringList), target, intent(in) :: this
-  type(tPartitionedStringList),  pointer            :: item
-
-  item => this
-  do while (associated(item%next))
-    write(6,'(a)') ' '//trim(item%string%val)
-    item => item%next
-  enddo
-
-end subroutine show
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief empties list and frees associated memory
-!> @details explicit interface to reset list. Triggers final statement (and following chain reaction)
-!--------------------------------------------------------------------------------------------------
-subroutine free(this)
-
-  class(tPartitionedStringList),  intent(inout) :: this
-
-  if(associated(this%next)) deallocate(this%next)
-
-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)
-
-  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)
-
-  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
-!--------------------------------------------------------------------------------------------------
-logical function keyExists(this,key)
-
-  class(tPartitionedStringList), target, intent(in) :: this
-  character(len=*),                      intent(in) :: key
-  type(tPartitionedStringList),  pointer            :: item
-
-  keyExists = .false.
-
-  item => this
-  do while (associated(item%next) .and. .not. keyExists)
-    keyExists = trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)
-    item => item%next
-  enddo
-
-end function keyExists
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief count number of key appearances
-!> @details traverses list and counts each occurrence of specified key
-!--------------------------------------------------------------------------------------------------
-integer function countKeys(this,key)
-
-  class(tPartitionedStringList), target, intent(in) :: this
-  character(len=*),                      intent(in) :: key
-  type(tPartitionedStringList),  pointer            :: item
-
-  countKeys = 0
-
-  item => this
-  do while (associated(item%next))
-    if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) &
-      countKeys = countKeys + 1
-    item => item%next
-  enddo
-
-end function countKeys
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief gets float value of for a given key from a linked list
-!> @details gets the last value if the key occurs more than once. If key is not found exits with
-!! error unless default is given
-!--------------------------------------------------------------------------------------------------
-real(pReal) function getFloat(this,key,defaultVal)
-
-  class(tPartitionedStringList), target, intent(in)           :: this
-  character(len=*),                      intent(in)           :: key
-  real(pReal),                           intent(in), optional :: defaultVal
-  type(tPartitionedStringList), pointer                       :: item
-  logical                                                     :: found
-
-  getFloat = huge(1.0)                                                                              ! suppress warning about unitialized value
-  found = present(defaultVal)
-  if (found) getFloat = defaultVal
-
-  item => this
-  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) call IO_error(143,ext_msg=key)
-      getFloat = IO_FloatValue(item%string%val,item%string%pos,2)
-    endif
-    item => item%next
-  enddo
-
-  if (.not. found) call IO_error(140,ext_msg=key)
-
-end function getFloat
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief gets integer value of for a given key from a linked list
-!> @details gets the last value if the key occurs more than once. If key is not found exits with
-!! error unless default is given
-!--------------------------------------------------------------------------------------------------
-integer function getInt(this,key,defaultVal)
-
-  class(tPartitionedStringList), target, intent(in)           :: this
-  character(len=*),                      intent(in)           :: key
-  integer,                               intent(in), optional :: defaultVal
-  type(tPartitionedStringList), pointer                       :: item
-  logical                                                     :: found
-
-  getInt = huge(1)                                                                                  ! suppress warning about unitialized value
-  found = present(defaultVal)
-  if (found) getInt = defaultVal
-
-  item => this
-  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) call IO_error(143,ext_msg=key)
-      getInt = IO_IntValue(item%string%val,item%string%pos,2)
-    endif
-    item => item%next
-  enddo
-
-  if (.not. found) call IO_error(140,ext_msg=key)
-
-end function getInt
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief gets string value of for a given key from a linked list
-!> @details gets the last value if the key occurs more than once. If key is not found exits with
-!! error unless default is given. If raw is true, the the complete string is returned, otherwise
-!! the individual chunks are returned
-!--------------------------------------------------------------------------------------------------
-character(len=pStringLen) function getString(this,key,defaultVal,raw)
-
-  class(tPartitionedStringList), target, intent(in)           :: this
-  character(len=*),                      intent(in)           :: key
-  character(len=*),                      intent(in), optional :: defaultVal
-  logical,                               intent(in), optional :: raw
-  type(tPartitionedStringList),  pointer                      :: item
-  logical                                                     :: found, &
-                                                                 whole
-  if (present(raw)) then
-    whole = raw
-  else
-    whole = .false.
-  endif
-
-  found = present(defaultVal)
-  if (found) then
-    if (len_trim(defaultVal) > len(getString)) call IO_error(0,ext_msg='getString')
-    getString = trim(defaultVal)
-  endif
-
-  item => this
-  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) call IO_error(143,ext_msg=key)
-
-      if (whole) then
-        getString = trim(item%string%val(item%string%pos(4):))                                      ! raw string starting a second chunk
-      else
-        getString = IO_StringValue(item%string%val,item%string%pos,2)
-      endif
-    endif
-    item => item%next
-  enddo
-
-  if (.not. found) call IO_error(140,ext_msg=key)
-
-end function getString
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief gets array of float values of for a given key from a linked list
-!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
-!! values from the last occurrence. If key is not found exits with error unless default is given.
-!--------------------------------------------------------------------------------------------------
-function getFloats(this,key,defaultVal,requiredSize)
-
-  real(pReal),     dimension(:), allocatable          :: getFloats
-  class(tPartitionedStringList), target, intent(in)   :: this
-  character(len=*),              intent(in)           :: key
-  real(pReal),   dimension(:),   intent(in), optional :: defaultVal
-  integer,                 intent(in), optional :: requiredSize
-  type(tPartitionedStringList),  pointer              :: item
-  integer                                       :: i
-  logical                                             :: found, &
-                                                         cumulative
-
-  cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
-  found = .false.
-
-  allocate(getFloats(0))
-
-  item => this
-  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)::]
-      if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
-      do i = 2, item%string%pos(1)
-        getFloats = [getFloats,IO_FloatValue(item%string%val,item%string%pos,i)]
-      enddo
-    endif
-    item => item%next
-  enddo
-
-  if (.not. found) then
-    if (present(defaultVal)) then; getFloats = defaultVal; else; call IO_error(140,ext_msg=key); endif
-  endif
-  if (present(requiredSize)) then
-    if(requiredSize /= size(getFloats)) call IO_error(146,ext_msg=key)
-  endif
-
-end function getFloats
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief gets array of integer values of for a given key from a linked list
-!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
-!! values from the last occurrence. If key is not found exits with error unless default is given.
-!--------------------------------------------------------------------------------------------------
-function getInts(this,key,defaultVal,requiredSize)
-
-  integer, dimension(:), allocatable                          :: getInts
-  class(tPartitionedStringList), target, intent(in)           :: this
-  character(len=*),                      intent(in)           :: key
-  integer, dimension(:),                 intent(in), optional :: defaultVal
-  integer,                               intent(in), optional :: requiredSize
-  type(tPartitionedStringList),  pointer                      :: item
-  integer                                                     :: i
-  logical                                                     :: found, &
-                                                                 cumulative
-
-  cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
-  found = .false.
-
-  allocate(getInts(0))
-
-  item => this
-  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::]
-      if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
-      do i = 2, item%string%pos(1)
-        getInts = [getInts,IO_IntValue(item%string%val,item%string%pos,i)]
-      enddo
-    endif
-    item => item%next
-  enddo
-
-  if (.not. found) then
-    if (present(defaultVal)) then; getInts = defaultVal; else; call IO_error(140,ext_msg=key); endif
-  endif
-  if (present(requiredSize)) then
-    if(requiredSize /= size(getInts)) call IO_error(146,ext_msg=key)
-  endif
-
-end function getInts
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief gets array of string values of for a given key from a linked list
-!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
-!! values from the last occurrence. If key is not found exits with error unless default is given.
-!! If raw is true, the the complete string is returned, otherwise the individual chunks are returned
-!--------------------------------------------------------------------------------------------------
-function getStrings(this,key,defaultVal,raw)
-
-  character(len=pStringLen),dimension(:), allocatable        :: getStrings
-  class(tPartitionedStringList),target, intent(in)           :: this
-  character(len=*),                     intent(in)           :: key
-  character(len=*),    dimension(:),    intent(in), optional :: defaultVal
-  logical,                              intent(in), optional :: raw
-  type(tPartitionedStringList), pointer                      :: item
-  character(len=pStringLen)                                  :: str
-  integer                                                    :: i
-  logical                                                    :: found, &
-                                                                whole, &
-                                                                cumulative
-
-  cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
-  if (present(raw)) then
-    whole = raw
-  else
-    whole = .false.
-  endif
-  found = .false.
-
-  item => this
-  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)
-      if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
-
-      notAllocated: if (.not. allocated(getStrings)) then
-        if (whole) then
-          str = item%string%val(item%string%pos(4):)
-          getStrings = [str]
-        else
-          str = IO_StringValue(item%string%val,item%string%pos,2)
-          allocate(getStrings(1),source=str)
-          do i=3,item%string%pos(1)
-            str = IO_StringValue(item%string%val,item%string%pos,i)
-            getStrings = [getStrings,str]
-          enddo
-        endif
-      else notAllocated
-        if (whole) then
-          str = item%string%val(item%string%pos(4):)
-          getStrings = [getStrings,str]
-        else
-          do i=2,item%string%pos(1)
-            str = IO_StringValue(item%string%val,item%string%pos,i)
-            getStrings = [getStrings,str]
-          enddo
-        endif
-      endif notAllocated
-    endif
-    item => item%next
-  enddo
-
-  if (.not. found) then
-    if (present(defaultVal)) then
-      if (len(defaultVal) > len(getStrings)) call IO_error(0,ext_msg='getStrings')
-      getStrings = defaultVal
-    else
-      call IO_error(140,ext_msg=key)
-    endif
-  endif
-
-end function getStrings
-
-
-end module list

src/marc/discretization_marc.f90

@@ -74,12 +74,12 @@ subroutine discretization_marc_init
 
 !---------------------------------------------------------------------------------
 ! read debug parameters
-  debug_e = debug_root%get_asInt('element',defaultVal=1)
+  debug_e = config_debug%get_asInt('element',defaultVal=1)
-  debug_i = debug_root%get_asInt('integrationpoint',defaultVal=1)
+  debug_i = config_debug%get_asInt('integrationpoint',defaultVal=1)
 
 !--------------------------------------------------------------------------------
 ! read numerics parameter and do sanity check
-  num_commercialFEM => numerics_root%get('commercialFEM',defaultVal = emptyDict)
+  num_commercialFEM => config_numerics%get('commercialFEM',defaultVal = emptyDict)
   mesh_unitlength = num_commercialFEM%get_asFloat('unitlength',defaultVal=1.0_pReal)                ! set physical extent of a length unit in mesh
   if (mesh_unitlength <= 0.0_pReal) call IO_error(301,ext_msg='unitlength')
 
@@ -197,7 +197,7 @@ subroutine inputRead(elem,node0_elem,connectivity_elem,microstructureAt)
   integer, dimension(:,:), allocatable :: &
     mapElemSet                                                                                      !< list of elements in elementSet
 
-  inputFile = IO_read_ASCII(trim(getSolverJobName())//trim(InputFileExtension))
+  inputFile = IO_readlines(trim(getSolverJobName())//trim(InputFileExtension))
   call inputRead_fileFormat(fileFormatVersion, &
                             inputFile)
   call inputRead_tableStyles(initialcondTableStyle,hypoelasticTableStyle, &
@@ -723,7 +723,7 @@ subroutine inputRead_microstructure(microstructureAt,&
     endif
   enddo
 
-  if(any(microstructureAt < 1)) call IO_error(190)
+  if(any(microstructureAt < 1)) call IO_error(180)
 
 end subroutine inputRead_microstructure
 

src/marc/include/concom2020

@@ -0,0 +1,443 @@
+! common block definition file taken from respective MSC.Marc release and reformated to free format
+!***********************************************************************
+!
+!        File: concom.cmn
+!
+!        MSC.Marc include file
+!
+integer &
+ iacous,     iasmbl,    iautth,     ibear,   icompl,     iconj,       icreep,    ideva,      idyn,    idynt,&
+ ielas,      ielcma,    ielect,     iform,   ifour,      iharm,       ihcps,     iheat,      iheatt,  ihresp,&
+ ijoule,     ilem,      ilnmom,     iloren,  inc,        incext,      incsub,    ipass,      iplres,  ipois,&
+ ipoist,     irpflo,    ismall,     ismalt,  isoil,      ispect,      ispnow,    istore,     iswep,   ithcrp,&
+ itherm,     iupblg,    iupdat,     jacflg,  jel,        jparks,      largst,    lfond,      loadup,  loaduq,&
+ lodcor,     lovl,      lsub,       magnet,  ncycle,     newtnt,      newton,    noshr,      linear,  ivscpl,&
+ icrpim,     iradrt,    ipshft,     itshr,   iangin,     iupmdr,      iconjf,    jincfl,     jpermg,  jhour,&
+ isolvr,     jritz,     jtable,     jshell,  jdoubl,     jform,       jcentr,    imini,      kautth,  iautof,&
+ ibukty,     iassum,    icnstd,     icnstt,  kmakmas,    imethvp,     iradrte,   iradrtp,    iupdate, iupdatp,&
+ ncycnt,     marmen ,   idynme,     ihavca,  ispf,       kmini,       imixex,    largtt,     kdoela,  iautofg,&
+ ipshftp,    idntrc,    ipore,      jtablm,  jtablc,     isnecma,     itrnspo,   imsdif,     jtrnspo, mcnear,&
+ imech,      imecht,    ielcmat,    ielectt, magnett,    imsdift,     noplas,    jtabls,     jactch,  jtablth,&
+ kgmsto ,    jpzo,      ifricsh,    iremkin, iremfor,    ishearp,     jspf,      machining,  jlshell, icompsol,&
+ iupblgfo,   jcondir,   nstcrp,     nactive, ipassref,   nstspnt,     ibeart,    icheckmpc,  noline,  icuring,&
+ ishrink,    ioffsflg,  isetoff,    ioffsetm,iharmt,     inc_incdat,  iautspc,   ibrake,     icbush,  istream_input,&
+ iprsinp,    ivlsinp,   ifirst_time,ipin_m,  jgnstr_glb, imarc_return,iqvcinp,   nqvceid,    istpnx,  imicro1,&
+ iaxisymm,   jbreakglue,iglstif,    jfastasm,iwear,      iwearcf,     imixmeth,  ielcmadyn,  idinout, igena_meth,&
+ magf_meth,  non_assumed, iredoboudry, ioffsz0,icomplt,  mesh_dual,   iactrp,    mgnewton,   iusedens,igsigd0,&
+ iaem,       icosim,    inodels,    nlharm,  iampini,    iphasetr,    inonlcl,   inonlct,    iforminp,ispecerror,&
+ icsprg,     imol,      imolt,      idatafit,iharmpar,   inclcase,    imultifreq,init_elas,  ifatig,  iftgmat
+dimension :: ideva(60)
+integer num_concom
+parameter(num_concom=260)
+common/marc_concom/&
+ iacous,      iasmbl,    iautth,     ibear,   icompl,     iconj,       icreep,    ideva,      idyn,    idynt,&
+ ielas,       ielcma,    ielect,     iform,   ifour,      iharm,       ihcps,     iheat,      iheatt,  ihresp,&
+ ijoule,      ilem,      ilnmom,     iloren,  inc,        incext,      incsub,    ipass,      iplres,  ipois,&
+ ipoist,      irpflo,    ismall,     ismalt,  isoil,      ispect,      ispnow,    istore,     iswep,   ithcrp,&
+ itherm,      iupblg,    iupdat,     jacflg,  jel,        jparks,      largst,    lfond,      loadup,  loaduq,&
+ lodcor,      lovl,      lsub,       magnet,  ncycle,     newtnt,      newton,    noshr,      linear,  ivscpl,&
+ icrpim,      iradrt,    ipshft,     itshr,   iangin,     iupmdr,      iconjf,    jincfl,     jpermg,  jhour,&
+ isolvr,      jritz,     jtable,     jshell,  jdoubl,     jform,       jcentr,    imini,      kautth,  iautof,&
+ ibukty,      iassum,    icnstd,     icnstt,  kmakmas,    imethvp,     iradrte,   iradrtp,    iupdate, iupdatp,&
+ ncycnt,      marmen,    idynme,     ihavca,  ispf,       kmini,       imixex,    largtt,     kdoela,  iautofg,&
+ ipshftp,     idntrc,    ipore,      jtablm,  jtablc,     isnecma,     itrnspo,   imsdif,     jtrnspo, mcnear,&
+ imech,       imecht,    ielcmat,    ielectt, magnett,    imsdift,     noplas,    jtabls,     jactch,  jtablth,&
+ kgmsto ,     jpzo,      ifricsh,    iremkin, iremfor,    ishearp,     jspf,      machining,  jlshell, icompsol,&
+ iupblgfo,    jcondir,   nstcrp,     nactive, ipassref,   nstspnt,     ibeart,    icheckmpc,  noline,  icuring,&
+ ishrink,     ioffsflg,  isetoff,    ioffsetm,iharmt,     inc_incdat,  iautspc,   ibrake,     icbush,  istream_input,&
+ iprsinp,     ivlsinp,   ifirst_time,ipin_m,  jgnstr_glb, imarc_return,iqvcinp,   nqvceid,    istpnx,  imicro1,&
+ iaxisymm,    jbreakglue,iglstif,    jfastasm,iwear,      iwearcf,     imixmeth,  ielcmadyn,  idinout, igena_meth,&
+ magf_meth,   non_assumed, iredoboudry, ioffsz0,icomplt,  mesh_dual,   iactrp,    mgnewton,   iusedens,igsigd0,&
+ iaem,        icosim,    inodels,    nlharm,  iampini,    iphasetr,    inonlcl,   inonlct,    iforminp,ispecerror,&
+ icsprg,      imol,      imolt,      idatafit,iharmpar,   inclcase,    imultifreq,init_elas,  ifatig,  iftgmat
+!
+! comments of variables:
+!
+! iacous        Control flag for acoustic analysis. Input data.
+!               iacous=1 modal acoustic analysis.
+!               iacous=2 harmonic acoustic-structural analysis.
+! iasmbl        Control flag to indicate that operator matrix should be
+!               recalculated. 
+! iautth        Control flag for AUTO THERM option.
+! ibear         Control flag for bearing analysis. Input data.
+! icompl        Control variable to indicate that a complex analysis is
+!               being performed. Either a Harmonic analysis with damping,
+!               or a harmonic electro-magnetic analysis. Input data.
+! iconj         Flag for EBE conjugate gradient solver (=solver 1, retired)
+!               Also used for VKI iterative solver.
+! icreep        Control flag for creep analysis. Input data.
+! ideva(60) -   debug print out flag
+!       1       print element stiffness matrices, mass matrix
+!       2       output matrices used in tying
+!       3       force the solution of a nonpositive definite matrix
+!       4       print info of connections to each node
+!       5       info of gap convergence, internal heat generated, contact
+!               touching and separation 
+!       6       nodal value array during rezoning
+!       7       tying info in CONRAD GAP option, fluid element numbers in
+!               CHANNEL option
+!       8       output incremental displacements in local coord. system
+!       9       latent heat output
+!       10      stress-strain in local coord. system
+!       11      additional info on  interlaminar stress 
+!       12      output right hand side and solution vector
+!       13      info of CPU resources used and memory available on NT
+!       14      info of mesh adaption process, 2D outline information
+!               info of penetration checking for remeshing
+!               save .fem files after afmesh3d meshing
+!       15      surface energy balance flag  
+!       16      print info regarding pyrolysis   
+!       17      print info of "streamline topology"  
+!       18      print mesh data changes after remeshing
+!       19      print material flow stress data read in from *.mat file
+!               if unit flag is on, print out flow stress after conversion
+!       20      print information on table input
+!       21      print out information regarding kinematic boundary conditions
+!       22      print out information regarding dist loads, point loads, film 
+!               and foundations
+!       23      print out information about automatic domain decomposition
+!       24      print out iteration information in SuperForm status report file
+!       25      print out information for ablation
+!       26      print out information for films - Table input
+!       27      print out the tying forces
+!       28      print out for CASI solver, convection, 
+!       29      DDM single file debug printout
+!       30      print out cavity debug info
+!       31      print out welding related info
+!       32      prints categorized DDM memory usage
+!       33      print out the cutting info regarding machining feature
+!       34      print out the list of quantities which can be defined via a table
+!               and for each quantity the supported independent variables
+!       35      print out detailed coupling region info
+!       36      print out solver debug info level 1 (Least  Detailed)
+!       37      print out solver debug info level 1 (Medium Detailed)
+!       38      print out solver debug info level 1 (Very   Detailed)
+!       39      print detailed memory allocation info
+!       40      print out marc-adams debug info
+!       41      output rezone mapping post file for debugging
+!       42      output post file after calling oprofos() for debugging
+!       43      debug printout for vcct
+!       44      debug printout for progressive failure
+!       45      print out automatically generated midside node coordinates (arecrd)
+!       46      print out message about routine and location, where the ibort is raised (ibort_inc)
+!       47      print out summary message of element variables on a 
+!               group-basis after all the automatic changes have been 
+!               made (em_ellibp)
+!       48      Automatically generate check results based on max and min vals.
+!                These vals are stored in the checkr file, which is inserted 
+!                into the *dat file by the generate_check_results script from /marc/tools
+!       49      Automatically generate check results based on the real calculated values 
+!                at the sppecified check result locations.
+!                These vals are stored in the checkr file, which is inserted 
+!                into the *dat file by the update_check_results script from /marc/tools
+!       50      generate a file containing the resistance or capacity matrix;
+!               this file can be used to compare results with a reference file
+!       51      print out detailed information for segment-to-segment contact
+!       52      print out detailed relative displacement information 
+!               for uniaxial sliding contact
+!       53      print out detailed sliding direction information for 
+!               uniaxial sliding contact
+!       54      print out detailed information for edges attached to a curve
+!       55      print information related to viscoelasticity calculations
+!       56      print out detailed information for element coloring for multithreading
+!       57      print out extra overheads due to multi-threading.
+!               These overhead includes (i) time and (ii) memory.
+!               The memory report will be summed over all the children.
+!
+!
+!       58      debug output for ELSTO usage
+!
+! idyn          Control flag for dynamics. Input data.
+!               1 = eigenvalue extraction and / or modal superposition
+!               2 = Newmark Beta and Single Step Houbolt (ssh with idynme=1)
+!               3 = Houbolt
+!               4 = Central difference
+!               5 = Newer central difference
+! idynt         Copy of idyn at begining of increment
+! ielas         Control flag for ELASTIC analysis. Input data.
+!               Set by user or automatically turned on by Fourier option.
+!               Implies that each load case is treated separately.
+!               In Adaptive meshing analysis , forces re-analysis until
+!               convergence obtained.
+!               Also seriously misused to indicate no convergence.
+!               = 1  elastic option with fourier analysis
+!               = 2  elastic option without fourier analysis
+!               =-1  no convergence in recycles or max # increments reached
+!               Set to 1 if ELASTIC or SUBSTRUC parameter cards are used,
+!               or if fourier option is used.
+!               Then set to 2 if not fourier analysis.
+! ielcma        Control flag for electromagnetic analysis. Input data.
+!               ielcma = 1 Harmonic formulation
+!               ielcma = 2 Transient formulation
+! ielect        Control flag for electrostatic option. Input data.
+! iform         Control flag indicating that contact will be performed.
+! ifour         Control flag for Fourier analysis.
+!               0 = Odd and even terms.
+!               1 = symmetric (cosine) terms
+!               2 = antisymmetric (sine) terms.
+! iharm         Control flag to indicate that a harmonic analysis will
+!               be performed. May change between passes.
+! ihcps         Control flag for coupled thermal - stress analysis.
+! iheat         Control flag for heat transfer analysis. Input data.
+! iheatt        Permanent control flag for heat transfer analysis.
+!               Note in coupled analysis iheatt will remain as one,
+!               but iheat will be zero in stress pass.
+! ihresp        Control flag to indicate to perform a harmonic subincrement. 
+! ijoule        Control flag for Joule heating.
+! ilem          Control flag to determin which vector is to be transformed.
+!               Control flag to see where one is:
+!               ilem = 1 - elem.f
+!               ilem = 2 - initst.f
+!               ilem = 3 - pressr.f
+!               ilem = 3 - fstif.f
+!               ilem = 4 - jflux.f
+!               ilem = 4 - strass.f
+!               ilem = 5 - mass.f
+!               ilem = 5 - osolty.f
+! ilnmom        Control flag for soil - pore pressure calculation. Input data.
+!               ilnmom = 0 - perform only pore pressure calculation.
+!                      = 1 - couples pore pressure - displacement analysis
+! iloren        Control flag for DeLorenzi J-Integral evaluation. Input data.
+! inc           Increment number. 
+! incext        Control flag indicating that currently working on a
+!               subincrement. 
+!               Could be due to harmonics , damping component (bearing),
+!               stiffness component (bearing), auto therm creep or
+!               old viscoplaticity
+! incsub        Sub-increment number. 
+! ipass         Control flag for which part of coupled analysis.
+!               ipass = -1  - reset to base values
+!               ipass =  0  - do nothing
+!               ipass =  1  - stress part
+!               ipass =  2  - heat transfer part
+! iplres        Flag indicating that either second matrix is stored.
+!               dynamic analysis  - mass matrix
+!               heat transfer     - specific heat matrix
+!               buckle            - initial stress stiffness
+! ipois         Control flag indicating Poisson type analysis
+!               ipois = 1 for heat transfer
+!                     = 1 for heat transfer part of coupled
+!                     = 1 for bearing
+!                     = 1 for electrostatic
+!                     = 1 for magnetostatic
+! ipoist        Permanent copy of ipois. In coupled analysis , ipois = 0
+!               in stress portion, yet ipoist will still =1.
+! irpflo        global flag for rigid plastic flow analysis
+!               = 1 eularian formulation
+!               = 2 regular formulation; rigid material present in the analysis
+
+! ismall        control flag to indicate small displacement analysis. input data.
+!               ismall = 0 - large disp included.
+!               ismall = 1 - small displacement.
+!               the flag is changing between passes.
+! ismalt        permanent copy of ismall . in heat transfer portion of
+!               coupled analysis ismall =0 , but ismalt remains the same.
+! isoil         control flag indicating that soil / pore pressure
+!               calculation . input data. 
+! ispect        control flag for response spectrum calculation. input data. 
+! ispnow        control flag to indicate to perform a spectrum response
+!               calculation now. 
+! istore        store stresses flag. 
+!               istore = 0 in elem.f and if first pass of creep
+!                          convergence checking in ogetst.f
+!                          or harmonic analysis or thruc.f if not
+!                          converged.
+! iswep         control flag for eigenvalue analysis.
+!               iswep=1 - go do extraction process
+! ithcrp        control flag for auto therm creep option. input data.
+! itherm        control flag for either temperature dependent material
+!               properties and/or thermal loads.
+! iupblg        control flag for follower force option. input data.
+! iupdat        control flag for update lagrange option for current element. 
+! jacflg        control flag for lanczos iteration method. input data.
+! jel           control flag indicating that total load applied in 
+!               increment, ignore previous solution.
+!               jel = 1 in increment 0 
+!                   = 1 if elastic or fourier
+!                   = 1 in subincrements with elastic and adaptive
+! jparks        control flag for j integral by parks method. input data.
+! largst        control flag for finite strain plasticity. input data.
+! lfond         control variable that indicates if doing elastic 
+!               foundation or film calculation. influences whether
+!               this is volumetric or surface integration.
+! loadup        control flag that indicates that nonlinearity occurred
+!               during previous increment. 
+! loaduq        control flag that indicates that nonlinearity occurred.
+! lodcor        control flag for switching on the residual load correction.
+!               notice in input stage lodcor=0 means no loadcor, 
+!               after omarc lodcor=1 means no loadcor
+! lovl          control flag for determining which "overlay" is to 
+!               be called from ellib.
+!               lovl =  1 omarc
+!                    =  2 oaread
+!                    =  3 opress
+!                    =  4 oasemb
+!                    =  5 osolty
+!                    =  6 ogetst
+!                    =  7 oscinc
+!                    =  8 odynam
+!                    =  9 opmesh
+!                    = 10 omesh2
+!                    = 11 osetz
+!                    = 12 oass
+!                    = 13 oincdt
+!                    = 14 oasmas
+!                    = 15 ofluas
+!                    = 16 ofluso
+!                    = 17 oshtra
+!                    = 18 ocass
+!                    = 19 osoltc
+!                    = 20 orezon
+!                    = 21 otest
+!                    = 22 oeigen
+! lsub          control variable to determine which part of element
+!               assembly function is being done. 
+!               lsub = 1 - no longer used
+!                    = 2 - beta*
+!                    = 3 - cons*
+!                    = 4 - ldef*
+!                    = 5 - posw*
+!                    = 6 - theta*
+!                    = 7 - tmarx*
+!                    = 8 - geom* 
+! magnet        control flag for magnetostatic analysis. input data.
+! ncycle        cycle number. accumulated in osolty.f
+!               note first time through oasemb.f , ncycle = 0.
+! newtnt        control flag for permanent copy of newton.
+! newton        iteration type. input data.
+!               newton : = 1 full newton raphson
+!                          2 modified newton raphson
+!                          3 newton raphson with strain correct.
+!                          4 direct substitution
+!                          5 direct substitution followed by n.r.
+!                          6 direct substitution with line search
+!                          7 full newton raphson with secant initial stress
+!                          8 secant method
+!                          9 full newton raphson with line search
+! noshr         control flag for calculation interlaminar shears for
+!               elements 22,45, and 75. input data.
+!ees
+!
+! jactch        = 1 or 2 if elements are activated or deactivated
+!               = 3 if elements are adaptively remeshed or rezoned
+!               = 0 normally / reset to 0 when assembly is done
+! ifricsh       = 0 call to fricsh in otest not needed
+!               = 1 call to fricsh (nodal friction) in otest needed
+! iremkin       = 0  remove deactivated kinematic boundary conditions 
+!                    immediately - only in new input format (this is default)
+!               = 1  remove deactivated kinematic boundary conditions 
+!                    gradually - only in new input format 
+! iremfor       = 0  remove force boundary conditions immediately - 
+!                    only in new input format (this is default)
+!               = 1  remove force boundary conditions gradually - 
+!                    only in new input format (this is default)
+! ishearp       set to 1 if shear panel elements are present in the model
+!
+! jspf          = 0  not in spf loadcase
+!               > 0 in spf loadcase (jspf=1 during first increment)
+! machining     = 1  if the metal cutting feature is used, for memory allocation purpose
+!               = 0  (default) if no metal cutting feature required
+!
+! jlshell       = 1 if there is a shell element in the mesh
+! icompsol      = 1 if there is a composite solid element in the mesh
+! iupblgfo      = 1 if follower force for point loads 
+! jcondir       = 1 if contact priority option is used
+! nstcrp        = 0 (default) steady state creep flag (undocumented feature. 
+!                    if not 0, turns off special ncycle = 0 code in radial.f)
+! nactive       = number of active passes, if =1 then it's not a coupled analysis
+! ipassref      = reference ipass, if not in a multiphysics pass ipass=ipassref
+! icheckmpc     = value of mpc-check parameter option
+! noline        = set to 1 in osolty if no line seacrh should be done in ogetst
+! icuring       = set to 1 if the curing is included for the heat transfer analysis.
+! ishrink       = set to 1 if shrinkage strain is included for mechancial analysis.
+! ioffsflg      =  1 for small displacement beam/shell offsets
+!               =  2 for large displacement beam/shell offsets
+! isetoff       =  0 - do not apply beam/shell offsets
+!               =  1 -  apply beam/shell offsets
+! ioffsetm      = min. value of offset flag
+! iharmt        = 1 global flag if a coupled analysis contains an harmonic pass
+! inc_incdat    = flag to record increment number of a new loadcase in incdat.f
+! iautspc       = flag for AutoSPC option
+! ibrake        = brake squeal in this increment
+! icbush        = set to 1 if cbush elements present in model
+! istream_input = set to 1 for streaming input calling Marc as library
+! iprsinp       = set to 1 if pressure input, introduced so other variables 
+!                 such as h could be a function of pressure
+! ivlsinp       = set to 1 if velocity input, introduced so other variables 
+!                 such as h could be a function of velocity
+! ipin_m        = # of beam element with PIN flag
+! jgnstr_glb    = global control over pre or fast integrated composite shells
+! imarc_return  = Marc return flag for streaming input control
+! iqvcimp       = if non-zero, then the number of QVECT boundary conditions
+! nqvceid       = number of QVECT boundary conditions, where emisivity/absorbtion id entered
+! istpnx        = 1 if to stop at end of increment
+! imicro1       = 1 if micro1 interface is used
+! iaxisymm      = set to 1 if axisymmetric analysis
+! jbreakglue    = set to 1 if breaking glued option is used
+! iglstif       = 1 if ddm and global stiffness matrix formed (sgi solver 6 or solver9)
+! jfastasm      = 1 do fast assembly using SuperForm code
+! iwear         = set to 1 if wear model, set to 2 if wear model and coordinates updated
+! iwearcf       = set to 1 to store nodal coefficient of friction for wear calculation
+! imixmeth      = set=1 then use nonlinear mixture material - allocate memory
+! ielcmadyn     = flag for magnetodynamics
+!                 0 - electromagnetics using newmark beta
+!                 1 - transient magnetics using backward euler
+! idinout       = flag to control if inside out elements should be deactivated
+! igena_meth    = 0  - generalized alpha parameters depend on whether or not contact
+!                      is flagged (dynamic,7) 
+!                 10 - generalized alpha parameters are optimized for a contact
+!                      analysis (dynamic,8)
+!                 11 - generalized alpha parameters are optimized for an analysis
+!                      without contact (dynamic,8)
+! magf_meth     =    - Method to compute force in magnetostatic - structural
+!               = 1  - Virtual work method based on finite difference for the force computation
+!               = 2  - Maxwell stress tensor
+!               = 3  - Virtual work method based on local derivative for the force computation
+! non_assumed   = 1  no assumed strain formulation (forced)
+! iredoboudry   set to 1 if contact boundary needs to be recalculated
+! ioffsz0       = 1 if composite are used with reference position.ne.0
+! icomplt       = 1 global flag if a coupled analysis contains an complex pass
+! mesh_dual     = 1 two independent meshes are used in magnetodynamic/thermal/structural
+!                   one for magnetodynamic and the other for the remaining passes
+! iactrp        = 1 in an analysis with global remeshing, include inactive
+!                   rigid bodies on post file
+! mgnewton      = 1 Use full Newton Raphson iteration for magnetostatic pass
+!
+! iusedens      > 0 if mass density is used in the analysis (dynamics, mass dependent loading)
+! igsigd0       = 1 set varselem(igsigd) to zero in next oasemb
+! iaem          = 1 if marc is called from aem (0 - off - default)
+! icosim        = 1 if marc is used in co-simulation software (ADAMS-MARC)
+! inodels       = 1 nodal integration elements 239/240/241 present
+! nlharm        = 0 harmonic subincrements are    linear
+!               = 1 harmonic subincrements are nonlinear
+! iampini       = 0 amplitude of previous harmonic subinc is initial estimate (default)
+!               = 1 zero amplitude is initial estimate
+! iphasetr      = 1 phase transformation material model is used
+! iforminp      flag indicating that contact is switched on via the CONTACT
+!               option in the input file (as opposed to the case that contact
+!               is switched on internally due to cyclic symmetry or model
+!               section creation) 
+! ispecerror    = a+10*b  (only for spectrum response analysis with missing mass option)
+!                 a=0 or a=1 (modal shape with non-zero shift)
+!                 b=0 or b=1 (recover with new assembly of stiffness matrix)
+! icsprg        = set to 1 if spring elements present in model
+! imol          Control flag for molecualr diffusion pass
+! imolt         Permanent control flag for molecualr diffusion pass
+!               Note in coupled analysis imolt will remain as one,
+!               but imol will be zero in stress pass or thermal pass.
+! idatafit      = run Marc to fit parameters
+! iharmpar      = 1 if harmonic parameter option is used
+! inclcase      load case increment use for cyclic plasticity data fitting
+! imultifreq    flag to indicate how many harmonic magnetodynamic passes are computed in coupled
+!               magnetodynamic/thermal(/structural) analyses.
+!               0 or 1 one pass 2 two passes 3 or more is not supported
+! init_elas     use elastic stress-strain law as the material tangent for
+!               the first cycle of an increment
+! ifatig        = 1 stress-life fatigue
+!               = 2 strain-life fatigue
+! iftgmat       = 0 no fatigue material properties in the dat file
+!               = 1 fatigue material properties in the dat file
+!
+!***********************************************************************
+!$omp threadprivate(/marc_concom/)
+!! 

src/marc/include/creeps2020

@@ -0,0 +1,66 @@
+! common block definition file taken from respective MSC.Marc release and reformated to free format
+!***********************************************************************
+!
+!        File: creeps.cmn
+!
+!        MSC.Marc include file
+!
+real(pReal)   cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b
+integer       icfte,icfst,icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,&
+              icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
+real(pReal)   time_beg_lcase,time_beg_inc,fractol,time_beg_pst
+real(pReal)   fraction_donn,timinc_ol2
+!
+integer       num_creepsr,num_creepsi,num_creeps2r
+parameter(num_creepsr=7)
+parameter(num_creepsi=17)
+parameter(num_creeps2r=6)
+common/marc_creeps/cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b,icfte,icfst,&
+      icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
+common/marc_creeps2/time_beg_lcase,time_beg_inc,fractol,time_beg_pst,fraction_donn,timinc_ol2
+!
+! cptim          Total time at begining of increment.
+! timinc         Incremental time for this step.
+! icfte          Local copy number of slopes of creep strain rate function
+!                versus temperature. Is -1 if exponent law used.
+! icfst          Local copy number of slopes of creep strain rate function
+!                versus equivalent stress. Is -1 if exponent law used.
+! icfeq          Local copy number of slopes of creep strain rate function
+!                versus equivalent strain. Is -1 if exponent law used.
+! icftm          Local copy number of slopes of creep strain rate function
+!                versus time. Is -1 if exponent law used.
+! icetem         Element number that needs to be checked for creep convergence
+!                or, if negative, the number of elements that need to 
+!                be checked. In the latter case the elements to check
+!                are stored in ielcp.
+! mcreep         Maximum nuber of iterations for explicit creep.
+! jcreep         Counter of number of iterations for explicit creep 
+!                procedure. jcreep must be .le. mcreep
+! icpa           Pointer to constant in creep strain rate expression.
+! icftmp         Pointer to temperature dependent creep strain rate data.
+! icfstr         Pointer to equivalent stress dependent creep strain rate data.
+! icfqcp         Pointer to equivalent creep strain dependent creep strain
+!                rate data.
+! icfcpm         Pointer to equivalent creep strain rate dependent
+!                creep strain rate data.
+! icrppr         Permanent copy of icreep
+! icrcha         Control flag for creep convergence checking , if set to
+!                1 then testing on absolute change in stress and creep
+!                strain, not relative testing. Input data.
+! icpb           Pointer to storage of material id cross reference numbers.
+! iicpmt         
+! iicpa          Pointer to constant in creep strain rate expression
+!
+! time_beg_lcase  time at the beginning of the current load case
+! time_beg_inc    time at the beginning of the current increment
+! fractol         fraction of loadcase or increment time when we
+!                 consider it to be finished
+! time_beg_pst    time corresponding to first increment to be
+!                 read in from thermal post file for auto step
+!
+! timinc_old    Time step of the previous increment
+!
+!***********************************************************************
+!!$omp threadprivate(/marc_creeps/)
+!!$omp threadprivate(/marc_creeps2/)
+!! 

src/material.f90

@@ -55,7 +55,7 @@ module material
   character(len=pStringLen),    public, protected, allocatable, dimension(:) :: &
     material_name_phase, &                                                                          !< name of each phase
     material_name_homogenization                                                                    !< name of each homogenization
- 
+
   integer(kind(THERMAL_isothermal_ID)),       dimension(:),   allocatable, public, protected :: &
     thermal_type                                                                                    !< thermal transport model
   integer(kind(DAMAGE_none_ID)),              dimension(:),   allocatable, public, protected :: &
@@ -160,34 +160,31 @@ subroutine material_init(restart)
 
   integer            :: ph, myHomog
   class(tNode), pointer :: &
-    debug_material, &                                                                               ! pointer to material debug options
     phases, &
     material_homogenization
   character(len=pStringLen) :: sectionName
-  
-  write(6,'(/,a)') ' <<<+-  material init  -+>>>'; flush(6)
 
-  phases => material_root%get('phase')
+  print'(/,a)', ' <<<+-  material init  -+>>>'; flush(6)
+
+  phases => config_material%get('phase')
   allocate(material_name_phase(phases%length))
   do ph = 1, phases%length
     write(sectionName,'(i0,a)') ph,'_'
-    material_name_phase(ph) = trim(adjustl(sectionName))//phases%getKey(ph)    !ToDO: No reason to do. Update damage tests 
+    material_name_phase(ph) = trim(adjustl(sectionName))//phases%getKey(ph)    !ToDO: No reason to do. Update damage tests
   enddo
-  
+
-  material_homogenization => material_root%get('homogenization')
+  material_homogenization => config_material%get('homogenization')
   allocate(material_name_homogenization(material_homogenization%length))
   do myHomog = 1, material_homogenization%length
-    write(sectionName,'(i0,a)') myHomog,'_' 
+    write(sectionName,'(i0,a)') myHomog,'_'
     material_name_homogenization(myHomog) = trim(adjustl(sectionName))//material_homogenization%getKey(myHomog)
   enddo
 
-  debug_material => debug_root%get('material',defaultVal=emptyList)
+  call material_parseMicrostructure
+  print*, ' Microstructure parsed'
 
-  call material_parseMicrostructure()
+  call material_parseHomogenization
-  if (debug_material%contains('basic')) write(6,'(a)') ' Microstructure parsed'; flush(6)
+  print*, ' Homogenization parsed'
-
-  call material_parseHomogenization()
-  if (debug_material%contains('basic')) write(6,'(a)') ' Homogenization parsed'; flush(6)
 
 
   if(homogenization_maxNgrains > size(material_phaseAt,1)) call IO_error(148)
@@ -242,7 +239,7 @@ subroutine material_parseHomogenization
 
   integer :: h
 
-  material_homogenization => material_root%get('homogenization')
+  material_homogenization => config_material%get('homogenization')
   material_Nhomogenization = material_homogenization%length
 
   allocate(homogenization_type(material_Nhomogenization),           source=HOMOGENIZATION_undefined_ID)
@@ -325,18 +322,18 @@ subroutine material_parseMicrostructure
 
   class(tNode), pointer :: microstructure, &                                                        !> pointer to microstructure list
                            constituentsInMicrostructure, &                                          !> pointer to a microstructure list item
-                           constituents, &                                                          !> pointer to constituents list 
+                           constituents, &                                                          !> pointer to constituents list
-                           constituent, &                                                           !> pointer to each constituent 
+                           constituent, &                                                           !> pointer to each constituent
                            phases, &
                            homogenization
 
   integer, dimension(:), allocatable :: &
    CounterPhase, &
    CounterHomogenization
- 
+
- 
+
   real(pReal), dimension(:,:), allocatable :: &
-    microstructure_fraction                                                                         !< vol fraction of each constituent in microstrcuture 
+    microstructure_fraction                                                                         !< vol fraction of each constituent in microstrcuture
 
   integer :: &
     e, &
@@ -347,11 +344,11 @@ subroutine material_parseMicrostructure
 
   real(pReal), dimension(4) :: phase_orientation
 
-  homogenization => material_root%get('homogenization') 
+  homogenization => config_material%get('homogenization')
-  phases         => material_root%get('phase')
+  phases         => config_material%get('phase')
-  microstructure => material_root%get('microstructure')
+  microstructure => config_material%get('microstructure')
   allocate(microstructure_Nconstituents(microstructure%length), source = 0)
- 
+
   if(any(discretization_microstructureAt > microstructure%length)) &
    call IO_error(155,ext_msg='More microstructures in geometry than sections in material.yaml')
 
@@ -360,7 +357,7 @@ subroutine material_parseMicrostructure
     constituents => constituentsInMicrostructure%get('constituents')
     microstructure_Nconstituents(m) = constituents%length
   enddo
- 
+
   microstructure_maxNconstituents = maxval(microstructure_Nconstituents)
   allocate(microstructure_fraction(microstructure_maxNconstituents,microstructure%length), source =0.0_pReal)
   allocate(material_phaseAt(microstructure_maxNconstituents,discretization_nElem), source =0)
@@ -379,7 +376,7 @@ subroutine material_parseMicrostructure
       constituent => constituents%get(c)
       microstructure_fraction(c,m) = constituent%get_asFloat('fraction')
     enddo
-   if (dNeq(sum(microstructure_fraction(:,m)),1.0_pReal)) call IO_error(153,ext_msg='constituent') 
+   if (dNeq(sum(microstructure_fraction(:,m)),1.0_pReal)) call IO_error(153,ext_msg='constituent')
   enddo
 
   do e = 1, discretization_nElem
@@ -394,11 +391,11 @@ subroutine material_parseMicrostructure
       enddo
     enddo
   enddo
- 
+
   do e = 1, discretization_nElem
     do i = 1, discretization_nIP
-      constituentsInMicrostructure => microstructure%get(discretization_microstructureAt(e))  
+      constituentsInMicrostructure => microstructure%get(discretization_microstructureAt(e))
-      material_homogenizationAt(e) = homogenization%getIndex(constituentsInMicrostructure%get_asString('homogenization'))  
+      material_homogenizationAt(e) = homogenization%getIndex(constituentsInMicrostructure%get_asString('homogenization'))
       CounterHomogenization(material_homogenizationAt(e)) = CounterHomogenization(material_homogenizationAt(e)) + 1
       material_homogenizationMemberAt(i,e) = CounterHomogenization(material_homogenizationAt(e))
     enddo
@@ -419,5 +416,5 @@ subroutine material_parseMicrostructure
 
 end subroutine material_parseMicrostructure
 
- 
+
 end module material