Merge branch 'development' of magit1.mpie.de:damask/DAMASK into development

DAMASK_prerequisites.sh

@@ -1,6 +1,8 @@
 #!/usr/bin/env bash
 
 OUTFILE="system_report.txt"
+echo generating $OUTFILE
+
 echo date +"%m-%d-%y" >$OUTFILE
 
 # redirect STDOUT and STDERR to logfile

PRIVATE

@@ -1 +1 @@
-Subproject commit 19a53f6229603aeafb2466b58679a1cd04fc0142
+Subproject commit 55a263fc30c40c16ef337be050f8901dd2747390

VERSION

@@ -1 +1 @@
-v2.0.1-840-gb7d4b3d
+v2.0.1-946-g5011e20

env/DAMASK.sh

@@ -5,6 +5,10 @@ function canonicalPath {
   python -c "import os,sys; print(os.path.realpath(os.path.expanduser(sys.argv[1])))" $1
 }
 
+function blink {
+  echo -e "\033[2;5m$1\033[0m"
+}
+
 if [ "$OSTYPE" == "linux-gnu" ] || [ "$OSTYPE" == 'linux' ]; then
   DAMASK_ROOT=$(dirname $BASH_SOURCE)
 else
@@ -34,10 +38,10 @@ unset -f set
 [ "x$DAMASK_BIN" != "x" ] && PATH=$DAMASK_BIN:$PATH
 
 SOLVER=$(type -p DAMASK_spectral || true 2>/dev/null)
-[ "x$SOLVER" == "x" ] && SOLVER='Not found!'
+[ "x$SOLVER" == "x" ] && SOLVER=$(blink 'Not found!')
 
 PROCESSING=$(type -p postResults || true 2>/dev/null)
-[ "x$PROCESSING" == "x" ] && PROCESSING='Not found!'
+[ "x$PROCESSING" == "x" ] && PROCESSING=$(blink 'Not found!')
 
 [ "x$DAMASK_NUM_THREADS" == "x" ] && DAMASK_NUM_THREADS=1
 
@@ -60,14 +64,16 @@ if [ ! -z "$PS1" ]; then
   echo "DAMASK             $DAMASK_ROOT"
   echo "Spectral Solver    $SOLVER" 
   echo "Post Processing    $PROCESSING"
-  echo "Multithreading     DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
   if [ "x$PETSC_DIR"   != "x" ]; then
-    echo "PETSc location     $PETSC_DIR"
+    echo -n "PETSc location     "
+    [ -d $PETSC_DIR ] && echo $PETSC_DIR || blink $PETSC_DIR
     [[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \
     || echo "               ~~> "$(canonicalPath "$PETSC_DIR")
   fi
-  echo "MSC.Marc/Mentat    $MSC_ROOT"
+  echo -n "MSC.Marc/Mentat    "
+  [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
   echo
+  echo "Multithreading     DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
   echo -n "heap  size         "
    [[ "$(ulimit -d)" == "unlimited" ]] \
    && echo "unlimited" \

env/DAMASK.zsh

@@ -23,15 +23,15 @@ source $DAMASK_ROOT/CONFIG
 unset -f set
 
 # add DAMASK_BIN if present
-[ "x$DAMASK_BIN" != "x" ] && PATH=$DAMASK_BIN:$PATH
+[ "x$DAMASK_BIN != x" ] && PATH=$DAMASK_BIN:$PATH
 
 SOLVER=$(type -p DAMASK_spectral || true 2>/dev/null)
-[ "x$SOLVER" == "x" ] && SOLVER='Not found!'
+[ "x$SOLVER == x" ] && SOLVER='Not found!'
 
 PROCESSING=$(type -p postResults || true 2>/dev/null)
-[ "x$PROCESSING" == "x" ] && PROCESSING='Not found!'
+[ "x$PROCESSING == x" ] && PROCESSING='Not found!'
 
-[ "x$DAMASK_NUM_THREADS" == "x" ] && DAMASK_NUM_THREADS=1
+[ "x$DAMASK_NUM_THREADS == x" ] && DAMASK_NUM_THREADS=1
 
 # currently, there is no information that unlimited causes problems
 # still,  http://software.intel.com/en-us/forums/topic/501500 suggest to fix it

examples/ConfigFiles/Phase_Isotropic_FreeSurface.config

@@ -0,0 +1,25 @@
+[Air]
+
+## Isotropic Material model to simulate free surfaces ##
+## For more information see paper Maiti+Eisenlohr2018, Scripta Materialia, 
+## "Fourier-based spectral method solution to finite strain crystal plasticity with free surfaces"
+
+elasticity              hooke
+plasticity              isotropic
+
+/dilatation/
+
+(output)                flowstress
+(output)                strainrate
+
+lattice_structure       isotropic
+c11                     110.9e9
+c12                     0.0
+taylorfactor            3
+tau0                    31e6
+gdot0                   0.001
+n                       20
+h0                      75e6
+tausat                  63e6
+w0                      2.25
+atol_resistance         1

installation/mods_MarcMentat/2017/Marc_tools/comp_damask

@@ -0,0 +1,52 @@
+#!/bin/ksh
+# 1st arg: $DIR
+# 2nd arg: $DIRJOB
+# 3rd arg: $user
+# 4th arg: $program
+DIR=$1
+user=$3
+program=$4
+usernoext=$user
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+
+# add BLAS options for linking
+  BLAS="%BLAS%"
+
+. $DIR/tools/include
+DIRJOB=$2
+cd $DIRJOB
+echo "Compiling and linking user subroutine $user on host `hostname`"
+echo "program: $program"
+        $DFORTRAN $user || \
+		{
+		echo "$0: compile failed for $user"
+		exit 1
+		}
+        /bin/rm $program 2>/dev/null
+        userobj=$usernoext.o
+
+
+    $LOAD ${program}  $DIR/lib/main.o\
+    $DIR/lib/blkdta.o $DIR/lib/comm?.o \
+    ${userobj-} \
+    $DIR/lib/srclib.a \
+    $MNFLIBS \
+    $MDUSER  \
+    ../lib/mdsrc.a \
+    ../lib/mcvfit.a \
+    $STUBS \
+    ${SOLVERLIBS} \
+    $TKLIBS \
+    $MRCLIBS \
+    $METISLIBS \
+    $BLAS   \
+    $SYSLIBS          || \
+    {
+    echo "$0: link failed for $usernoext.o on host `hostname`"
+    exit 1
+    }
+    /bin/rm $userobj
+	/bin/rm $DIRJOB/*.mod

installation/mods_MarcMentat/2017/Marc_tools/comp_damask_h

@@ -0,0 +1,52 @@
+#!/bin/ksh
+# 1st arg: $DIR
+# 2nd arg: $DIRJOB
+# 3rd arg: $user
+# 4th arg: $program
+DIR=$1
+user=$3
+program=$4
+usernoext=$user
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+
+# add BLAS options for linking
+  BLAS="%BLAS%"
+
+. $DIR/tools/include
+DIRJOB=$2
+cd $DIRJOB
+echo "Compiling and linking user subroutine $user on host `hostname`"
+echo "program: $program"
+        $DFORTHIGH $user || \
+		{
+		echo "$0: compile failed for $user"
+		exit 1
+		}
+        /bin/rm $program 2>/dev/null
+        userobj=$usernoext.o
+
+
+    $LOAD ${program}  $DIR/lib/main.o\
+    $DIR/lib/blkdta.o $DIR/lib/comm?.o \
+    ${userobj-} \
+    $DIR/lib/srclib.a \
+    $MNFLIBS \
+    $MDUSER  \
+    ../lib/mdsrc.a \
+    ../lib/mcvfit.a \
+    $STUBS \
+    ${SOLVERLIBS} \
+    $TKLIBS \
+    $MRCLIBS \
+    $METISLIBS \
+    $BLAS   \
+    $SYSLIBS          || \
+    {
+    echo "$0: link failed for $usernoext.o on host `hostname`"
+    exit 1
+    }
+    /bin/rm $userobj
+	/bin/rm $DIRJOB/*.mod

installation/mods_MarcMentat/2017/Marc_tools/comp_damask_hmp

@@ -0,0 +1,52 @@
+#!/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

installation/mods_MarcMentat/2017/Marc_tools/comp_damask_l

@@ -0,0 +1,52 @@
+#!/bin/ksh
+# 1st arg: $DIR
+# 2nd arg: $DIRJOB
+# 3rd arg: $user
+# 4th arg: $program
+DIR=$1
+user=$3
+program=$4
+usernoext=$user
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+
+# add BLAS options for linking
+  BLAS="%BLAS%"
+
+. $DIR/tools/include
+DIRJOB=$2
+cd $DIRJOB
+echo "Compiling and linking user subroutine $user on host `hostname`"
+echo "program: $program"
+        $DFORTLOW $user || \
+		{
+		echo "$0: compile failed for $user"
+		exit 1
+		}
+        /bin/rm $program 2>/dev/null
+        userobj=$usernoext.o
+
+
+    $LOAD ${program}  $DIR/lib/main.o\
+    $DIR/lib/blkdta.o $DIR/lib/comm?.o \
+    ${userobj-} \
+    $DIR/lib/srclib.a \
+    $MNFLIBS \
+    $MDUSER  \
+    ../lib/mdsrc.a \
+    ../lib/mcvfit.a \
+    $STUBS \
+    ${SOLVERLIBS} \
+    $TKLIBS \
+    $MRCLIBS \
+    $METISLIBS \
+    $BLAS   \
+    $SYSLIBS          || \
+    {
+    echo "$0: link failed for $usernoext.o on host `hostname`"
+    exit 1
+    }
+    /bin/rm $userobj
+	/bin/rm $DIRJOB/*.mod

installation/mods_MarcMentat/2017/Marc_tools/comp_damask_lmp

@@ -0,0 +1,52 @@
+#!/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

installation/mods_MarcMentat/2017/Marc_tools/comp_damask_mp

@@ -0,0 +1,52 @@
+#!/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

installation/mods_MarcMentat/2017/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/2017/Marc_tools/include_linux64

@@ -0,0 +1,783 @@
+#
+#                 General definitions for the Marc 2017 version
+#
+#                         EM64T
+#
+#                         Linux RedHat 6.7 / RedHat 7.1 / SuSE 11 SP3
+#
+#                         64 bit MPI version
+#
+#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 16.0.2.181 Build 20160204
+#
+#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 16.0.2.181 Build 20160204
+#
+#                         To check the O/S level, type:
+#                           uname -a
+#
+#                         Distributed parallel MPI libraries:
+#                         1) HP MPI 2.3
+#                             To check the mpi version, type:
+#                               mpirun -version
+#                         2) Intel MPI 5.1.3
+#                             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_2016/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:$PATH"
+ else
+  FCOMPROOT=
+ fi
+else
+ FCOMPROOT=
+fi
+
+# settings for MKL
+MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
+
+#
+# settings for Metis
+#
+METIS="-I$METIS_SOURCE/include"
+METISLIBS="$MARC_LIB/metis.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=hpmpi
+
+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 "$_OEM_NASTRAN" -ne 0
+then
+ MPITYPE=none
+fi
+
+# Edit following lines to build with GPGPU version of BCS Solver for
+# NVIDIA platforms
+#BCSGPUSOLVER=NONE
+BCSGPUSOLVER=BCSGPU
+
+# Edit following lines to set the openssl library
+if test "$OPENSSL" != "NONE" 
+then
+  OPENSSL_LIB="$MARC_LIB/libcrypto.a"
+fi
+OPENSSL_INCLUDE=-I"$MARC_OPENSSL/include/"
+
+
+SOLVERFLAGS=
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
+  BCS_DIR=bcsgpusolver
+  export PATH=$MARC_CUDA/bin:$MARC_CUDA/nvvm:$PATH
+  export LD_LIBRARY_PATH=$MARC_CUDA/lib64:$LD_LIBRARY_PATH
+else
+  BCS_DIR=bcssolver
+fi
+#
+# settings for MPI
+#
+DDM=
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  FCOMPMPI=mpif90
+  export MPI_ROOT=$MARC_HPMPI
+  export MPI_REMSH=$RSH
+  export MPI_F77=$FCOMP
+  ARCHITECTURE=linux_amd64
+  DDM="-I$MPI_ROOT/include/64 -DDDM -DHPMPI"
+  MPI_CLEAN=
+  export MPI_EPATH=$MARC_BIN
+  export LD_LIBRARY_PATH=$MPI_ROOT/lib/$ARCHITECTURE:$MARC_LIB:$MARC_LIB_SHARED:$LD_LIBRARY_PATH
+  export MPIHPSPECIAL="-e MPI_FLAGS=E,T,y1"
+#  Below line is moved in run_marc file
+#  export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
+  export MPIHPSPECIAL="$MPIHPSPECIAL -e BINDIR=$MARC_BIN"
+  if test -n "$MSC_LICENSE_FILE"
+  then
+   export MPIHPSPECIAL="$MPIHPSPECIAL -e MSC_LICENSE_FILE=$MSC_LICENSE_FILE"
+  fi
+  if test -n "$LM_LICENSE_FILE"
+  then
+   export MPIHPSPECIAL="$MPIHPSPECIAL -e LM_LICENSE_FILE=$LM_LICENSE_FILE"
+  fi
+  export MPIHPSPECIAL="$MPIHPSPECIAL -e MPI_LIC_CHECKER=$MPI_ROOT/bin/licensing/amd64_s8/lichk.x"
+  RUN_JOB2="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -f "
+  RUN_JOB1="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -w $MPIHPSPECIAL -np "
+  RUN_JOB0=
+ fi
+ if test $MPITYPE = intelmpi
+ then
+  INTELMPI_VERSION=HYDRA
+  FCOMPMPI=mpiifort
+  MPI_ROOT=$MARC_INTELMPI
+  DDM="-I${MPI_ROOT}/include64 -DDDM"
+  PATH=$MPI_ROOT/bin64:$PATH
+  export PATH
+  LD_LIBRARY_PATH=$MPI_ROOT/lib64:$LD_LIBRARY_PATH
+  export LD_LIBRARY_PATH
+  if test $INTELMPI_VERSION = HYDRA
+  then
+    RUN_JOB1="${MPI_ROOT}/bin64/mpiexec.hydra -genvall -n "
+    RUN_JOB2="${MPI_ROOT}/bin64/mpiexec.hydra -genvall"
+  else
+    RUN_JOB1="${MPI_ROOT}/bin64/mpiexec -n "
+    RUN_JOB2="${MPI_ROOT}/bin64/mpiexec -configfile "
+  fi
+  RUN_JOB0=
+  MPI_CLEAN=
+  MPI_EPATH=$MARC_BIN
+  MPIR_HOME=$MPI_ROOT
+  MPICH_F77=$FCOMP
+  MPICH_F77LINKER=$FCOMP
+  export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
+  I_MPI_PIN_DOMAIN=node
+  export I_MPI_PIN_DOMAIN
+ fi
+else
+  MPI_ROOT=$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 "$_OEM_NASTRAN" -ne 0
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ MARC_DLL=NONE
+fi
+
+#
+#  define Fortran and C compile syntax
+#
+if test "$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="$SOLVERFLAGS -DMARC_DLL"
+fi
+
+LINK_OPT=
+DEBUG_OPT=
+C_DEBUG_OPT=
+
+#Uncomment following line to build Marc in debuggable mode
+MARCDEBUG=
+#MARCDEBUG="ON"
+
+if test "$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="-real-size 64 -integer-size 32"
+  I8DEFINES="-DFLOAT=8 -DINT=4"
+  I8CDEFINES=
+  I8CASIDEFS=
+else
+  I8FFLAGS="-i8 -real-size 64 -integer-size 64"
+  I8DEFINES="-DI64 -DFLOAT=8 -DINT=8"
+  I8CDEFINES="-U_DOUBLE -D_SINGLE"
+  I8CASIDEFS="-DCASI_64BIT_INT=1"
+fi
+
+MTHREAD=OPENMP
+if test "$MARC_OPENMP" = "NONE" ; then
+  MTHREAD=NONE
+fi
+#MTHREAD=NONE
+if test "$_OEM_NASTRAN" -ne 0
+then
+MTHREAD=NONE
+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 $I8CDEFINES"
+
+CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CINCL="$CINCL -I../../include"
+fi
+
+CC="icc -c -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCLOW="icc -c -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCHIGH="icc -c -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+
+if test "$MARCDEBUG" = "ON"
+then
+  CC="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCLOW="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCHIGH="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+fi
+
+LOAD_CC="icc -O1 -DLinux -DLINUX -DLinux_intel"
+CCT="$CC"
+CCTLOW="$CCLOW"
+CCTHIGH="$CCHIGH"
+
+CC_CASI="$CC -std=c99 $I8CASIDEFS"
+CCLOW_CASI="$CCLOW -std=c99 $I8CASIDEFS"
+CCHIGH_CASI="$CCHIGH -std=c99 $I8CASIDEFS"
+
+CCT_CASI="$CCT -std=c99 $I8CASIDEFS"
+CCTLOW_CASI="$CCLOW -std=c99 $I8CASIDEFS"
+CCTHIGH_CASI="$CCHIGH -std=c99 $I8CASIDEFS"
+
+#PROFILE="-Mprof=func"
+#PROFILE="-Mprof=lines"
+#PROFILE="-Mprof=func,mpi"
+PROFILE=
+if test "$MARCCODECOV" = "ON"
+then
+PROFILE="-prof-gen=srcpos"
+fi
+if test "$MARCCODEPROF" = "ON"
+then
+PROFILE=" $PROFILE -pg"
+fi
+
+FORT_OPT="-c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr -mp1 -WB -fp-model source"
+if test "$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=" $FORT_OPT -save -zero"
+fi
+
+FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/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 \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/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
+DFORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/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 \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+
+      # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
+  DFORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+   -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -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=2016 -DDAMASKVERSION=$DAMASKVERSION \
+   -qopenmp -qopenmp-threadprivate=compat\
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  DFORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+   -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -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=2016 -DDAMASKVERSION=$DAMASKVERSION \
+   -qopenmp -qopenmp-threadprivate=compat\
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+   -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
+   -qopenmp -qopenmp-threadprivate=compat\
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+
+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"
+
+FORTRANMUMPS="$FCOMP -fpp $FORT_OPT $PROFILE -fno-alias -O1 -fp-model precise $FDEFINES -D_IMPLICITNONE $I8FFLAGS $I8DEFINES $DDM -I$MARC_SOURCE/mumpssolver/include -Dintel_ -DALLOW_NON_INIT -Dmetis -DMPI_I8 -nofor_main"
+CCMUMPS="icc -c -DAdd_ -Dmetis -I$MARC_SOURCE/mumpssolver/include"
+if test "$MARC_INTEGER_SIZE" = "i8" ; then
+  CCMUMPS="$CCMUMPS -DINTSIZE64"
+fi
+
+
+BCSCC="icc -c -O3 -DLOWERCASE_ -I${MARC_SOURCE}/${BCS_DIR}/bcslib_csrc $CDEFINES $CINCL"
+NVCC="nvcc -c -O3 -arch sm_20 -DLOWERCASE_ -I${MARC_SOURCE}/${BCS_DIR}/bcslib_cuda/include -I${MARC_CUDA}/include -I$MARC_SOURCE/mdsrc $I8DEFINES -Xcompiler -fvisibility=hidden -Xcompiler -fPIC $I8DEFINES "
+NVCCLIB="ar rvl"
+NVCCLD=icc
+BCSFORTLOW="$FORTLOW   -I${MARC_SOURCE}/${BCS_DIR}/common"
+BCSFORTRAN="$FORTRAN   -I${MARC_SOURCE}/${BCS_DIR}/common"
+BCSFORTHIGH="$FORTHIGH -I${MARC_SOURCE}/${BCS_DIR}/common"
+BCSFORT90HIGH="$BCSFORTHIGH"
+if test "$MARCDEBUG" = "ON"
+then
+  BCSFORTRAN=$BCSFORTLOW
+  BCSFORTHIGH=$BCSFORTLOW
+  BCSFORT90HIGH=$BCSFORTLOW
+fi
+
+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/include64 -I$VT_ROOT/include"
+#  LOAD="$MPI_ROOT/bin64/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+#  LOADT="$MPI_ROOT/bin64/$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"
+ CC_CASI="$CC_CASI -fPIC"
+ CCLOW_CASI="$CCLOW_CASI -fPIC"
+ CCHIGH_CASI="$CCHIGH_CASI -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+
+XLIBS="-L/usr/X11/lib -lX11 "
+
+#
+#  define archive and ranlib syntax
+#
+
+ARC="ar rvl"
+ARD="ar dvl"
+ARX="ar xl"
+RAN=""
+
+#
+#  choose which libraries you want to use ( e.g. blas )
+#
+
+if test "$VKISOLVER" = VKI
+then
+  VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
+else
+  VKISOLVERLIBS=
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  CASISOLVERLIBS="$MARC_CASI/casilib.a"
+else
+  CASISOLVERLIBS=
+fi
+
+MF2SOLVERLIBS=
+if test "$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="$MARC_LIB/libmumps.a"
+  if test $MPITYPE = none
+  then
+   MUMPSSOLVERLIBS2=
+   echo hello > /dev/null
+  fi
+  if test $MPITYPE = intelmpi
+  then
+   if test "$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 $MPITYPE = hpmpi
+  then
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_lp64.a"
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_ilp64.a"
+   fi
+  fi
+else
+  MUMPSSOLVERLIBS=
+  MUMPSSOLVERLIBS2=
+fi
+
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  BCSSOLVERLIBS="${MARC_LIB}/bcsgpulib.a "
+  MARCCUDALIBS1="-L${MARC_LIB}/cuda_dummy -lmarccuda "
+  MARCCUDALIBS2="-L${MARC_LIB}/cuda       -lmarccuda "
+  MARCCUDALIBS=$MARCCUDALIBS1
+  CUDALIBS="-L$MARC_CUDA/lib64 -lcudart -lcublas -L/usr/lib64 -lcuda "
+else
+  BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
+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_core.a $MARC_MKL/libmkl_intel_thread.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_core.a $MARC_MKL/libmkl_intel_thread.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 $KDTREE2_LIB/kdtree2.a "
+
+SOLVERLIBS_DLL=${SOLVERLIBS}
+
+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 $SFMATDIR/sfclib.a "
+else
+ SFLIB=" "
+fi
+
+OPENMP="-qopenmp"
+
+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}/lib64 -lmpi_mt -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
+LOW_OPT_CODES_CASI=""
+
+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 "
+
+
+HIGH_OPT_CODES_CASI="arithkernels.c blockedroutines.c blockedroutines_fd.c elemmatgenkernels.c longvecroutines.c sfmultutils.c solvewithbd.c"
+
+MAXNUM=1000000

installation/mods_MarcMentat/2017/Marc_tools/include_linux64.original

@@ -0,0 +1,726 @@
+#
+#                 General definitions for the Marc 2017 version
+#
+#                         EM64T
+#
+#                         Linux RedHat 6.7 / RedHat 7.1 / SuSE 11 SP3
+#
+#                         64 bit MPI version
+#
+#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 16.0.2.181 Build 20160204
+#
+#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 16.0.2.181 Build 20160204
+#
+#                         To check the O/S level, type:
+#                           uname -a
+#
+#                         Distributed parallel MPI libraries:
+#                         1) HP MPI 2.3
+#                             To check the mpi version, type:
+#                               mpirun -version
+#                         2) Intel MPI 5.1.3
+#                             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_2016/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:$PATH"
+ else
+  FCOMPROOT=
+ fi
+else
+ FCOMPROOT=
+fi
+
+# settings for MKL
+MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
+
+#
+# settings for Metis
+#
+METIS="-I$METIS_SOURCE/include"
+METISLIBS="$MARC_LIB/metis.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=hpmpi
+
+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 "$_OEM_NASTRAN" -ne 0
+then
+ MPITYPE=none
+fi
+
+# Edit following lines to build with GPGPU version of BCS Solver for
+# NVIDIA platforms
+#BCSGPUSOLVER=NONE
+BCSGPUSOLVER=BCSGPU
+
+# Edit following lines to set the openssl library
+if test "$OPENSSL" != "NONE" 
+then
+  OPENSSL_LIB="$MARC_LIB/libcrypto.a"
+fi
+OPENSSL_INCLUDE=-I"$MARC_OPENSSL/include/"
+
+
+SOLVERFLAGS=
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
+  BCS_DIR=bcsgpusolver
+  export PATH=$MARC_CUDA/bin:$MARC_CUDA/nvvm:$PATH
+  export LD_LIBRARY_PATH=$MARC_CUDA/lib64:$LD_LIBRARY_PATH
+else
+  BCS_DIR=bcssolver
+fi
+#
+# settings for MPI
+#
+DDM=
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  FCOMPMPI=mpif90
+  export MPI_ROOT=$MARC_HPMPI
+  export MPI_REMSH=$RSH
+  export MPI_F77=$FCOMP
+  ARCHITECTURE=linux_amd64
+  DDM="-I$MPI_ROOT/include/64 -DDDM -DHPMPI"
+  MPI_CLEAN=
+  export MPI_EPATH=$MARC_BIN
+  export LD_LIBRARY_PATH=$MPI_ROOT/lib/$ARCHITECTURE:$MARC_LIB:$MARC_LIB_SHARED:$LD_LIBRARY_PATH
+  export MPIHPSPECIAL="-e MPI_FLAGS=E,T,y1"
+#  Below line is moved in run_marc file
+#  export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
+  export MPIHPSPECIAL="$MPIHPSPECIAL -e BINDIR=$MARC_BIN"
+  if test -n "$MSC_LICENSE_FILE"
+  then
+   export MPIHPSPECIAL="$MPIHPSPECIAL -e MSC_LICENSE_FILE=$MSC_LICENSE_FILE"
+  fi
+  if test -n "$LM_LICENSE_FILE"
+  then
+   export MPIHPSPECIAL="$MPIHPSPECIAL -e LM_LICENSE_FILE=$LM_LICENSE_FILE"
+  fi
+  export MPIHPSPECIAL="$MPIHPSPECIAL -e MPI_LIC_CHECKER=$MPI_ROOT/bin/licensing/amd64_s8/lichk.x"
+  RUN_JOB2="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -f "
+  RUN_JOB1="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -w $MPIHPSPECIAL -np "
+  RUN_JOB0=
+ fi
+ if test $MPITYPE = intelmpi
+ then
+  INTELMPI_VERSION=HYDRA
+  FCOMPMPI=mpiifort
+  MPI_ROOT=$MARC_INTELMPI
+  DDM="-I${MPI_ROOT}/include64 -DDDM"
+  PATH=$MPI_ROOT/bin64:$PATH
+  export PATH
+  LD_LIBRARY_PATH=$MPI_ROOT/lib64:$LD_LIBRARY_PATH
+  export LD_LIBRARY_PATH
+  if test $INTELMPI_VERSION = HYDRA
+  then
+    RUN_JOB1="${MPI_ROOT}/bin64/mpiexec.hydra -genvall -n "
+    RUN_JOB2="${MPI_ROOT}/bin64/mpiexec.hydra -genvall"
+  else
+    RUN_JOB1="${MPI_ROOT}/bin64/mpiexec -n "
+    RUN_JOB2="${MPI_ROOT}/bin64/mpiexec -configfile "
+  fi
+  RUN_JOB0=
+  MPI_CLEAN=
+  MPI_EPATH=$MARC_BIN
+  MPIR_HOME=$MPI_ROOT
+  MPICH_F77=$FCOMP
+  MPICH_F77LINKER=$FCOMP
+  export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
+  I_MPI_PIN_DOMAIN=node
+  export I_MPI_PIN_DOMAIN
+ fi
+else
+  MPI_ROOT=$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 "$_OEM_NASTRAN" -ne 0
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ MARC_DLL=NONE
+fi
+
+#
+#  define Fortran and C compile syntax
+#
+if test "$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="$SOLVERFLAGS -DMARC_DLL"
+fi
+
+LINK_OPT=
+DEBUG_OPT=
+C_DEBUG_OPT=
+
+#Uncomment following line to build Marc in debuggable mode
+MARCDEBUG=
+#MARCDEBUG="ON"
+
+if test "$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=
+  I8CASIDEFS=
+else
+  I8FFLAGS="-i8"
+  I8DEFINES="-DI64"
+  I8CDEFINES="-U_DOUBLE -D_SINGLE"
+  I8CASIDEFS="-DCASI_64BIT_INT=1"
+fi
+
+MTHREAD=OPENMP
+if test "$MARC_OPENMP" = "NONE" ; then
+  MTHREAD=NONE
+fi
+#MTHREAD=NONE
+if test "$_OEM_NASTRAN" -ne 0
+then
+MTHREAD=NONE
+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 $I8CDEFINES"
+
+CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CINCL="$CINCL -I../../include"
+fi
+
+CC="icc -c -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCLOW="icc -c -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCHIGH="icc -c -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+
+if test "$MARCDEBUG" = "ON"
+then
+  CC="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCLOW="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCHIGH="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+fi
+
+LOAD_CC="icc -O1 -DLinux -DLINUX -DLinux_intel"
+CCT="$CC"
+CCTLOW="$CCLOW"
+CCTHIGH="$CCHIGH"
+
+CC_CASI="$CC -std=c99 $I8CASIDEFS"
+CCLOW_CASI="$CCLOW -std=c99 $I8CASIDEFS"
+CCHIGH_CASI="$CCHIGH -std=c99 $I8CASIDEFS"
+
+CCT_CASI="$CCT -std=c99 $I8CASIDEFS"
+CCTLOW_CASI="$CCLOW -std=c99 $I8CASIDEFS"
+CCTHIGH_CASI="$CCHIGH -std=c99 $I8CASIDEFS"
+
+#PROFILE="-Mprof=func"
+#PROFILE="-Mprof=lines"
+#PROFILE="-Mprof=func,mpi"
+PROFILE=
+if test "$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=" $FORT_OPT -save -zero"
+fi
+
+FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/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 \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+ -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/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 \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/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"
+
+FORTRANMUMPS="$FCOMP -fpp $FORT_OPT $PROFILE -fno-alias -O1 -fp-model precise $FDEFINES -D_IMPLICITNONE $I8FFLAGS $I8DEFINES $DDM -I$MARC_SOURCE/mumpssolver/include -Dintel_ -DALLOW_NON_INIT -Dmetis -DMPI_I8 -nofor_main"
+CCMUMPS="icc -c -DAdd_ -Dmetis -I$MARC_SOURCE/mumpssolver/include"
+if test "$MARC_INTEGER_SIZE" = "i8" ; then
+  CCMUMPS="$CCMUMPS -DINTSIZE64"
+fi
+
+BCSCC="icc -c -O3 -DLOWERCASE_ -I${MARC_SOURCE}/${BCS_DIR}/bcslib_csrc $CDEFINES $CINCL"
+NVCC="nvcc -c -O3 -arch sm_20 -DLOWERCASE_ -I${MARC_SOURCE}/${BCS_DIR}/bcslib_cuda/include -I${MARC_CUDA}/include -I$MARC_SOURCE/mdsrc $I8DEFINES -Xcompiler -fvisibility=hidden -Xcompiler -fPIC $I8DEFINES "
+NVCCLIB="ar rvl"
+NVCCLD=icc
+BCSFORTLOW="$FORTLOW   -I${MARC_SOURCE}/${BCS_DIR}/common"
+BCSFORTRAN="$FORTRAN   -I${MARC_SOURCE}/${BCS_DIR}/common"
+BCSFORTHIGH="$FORTHIGH -I${MARC_SOURCE}/${BCS_DIR}/common"
+BCSFORT90HIGH="$BCSFORTHIGH"
+if test "$MARCDEBUG" = "ON"
+then
+  BCSFORTRAN=$BCSFORTLOW
+  BCSFORTHIGH=$BCSFORTLOW
+  BCSFORT90HIGH=$BCSFORTLOW
+fi
+
+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/include64 -I$VT_ROOT/include"
+#  LOAD="$MPI_ROOT/bin64/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+#  LOADT="$MPI_ROOT/bin64/$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"
+ CC_CASI="$CC_CASI -fPIC"
+ CCLOW_CASI="$CCLOW_CASI -fPIC"
+ CCHIGH_CASI="$CCHIGH_CASI -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+
+XLIBS="-L/usr/X11/lib -lX11 "
+
+#
+#  define archive and ranlib syntax
+#
+
+ARC="ar rvl"
+ARD="ar dvl"
+ARX="ar xl"
+RAN=""
+
+#
+#  choose which libraries you want to use ( e.g. blas )
+#
+
+if test "$VKISOLVER" = VKI
+then
+  VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
+else
+  VKISOLVERLIBS=
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  CASISOLVERLIBS="$MARC_CASI/casilib.a"
+else
+  CASISOLVERLIBS=
+fi
+
+MF2SOLVERLIBS=
+if test "$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="$MARC_LIB/libmumps.a"
+  if test $MPITYPE = none
+  then
+   MUMPSSOLVERLIBS2=
+   echo hello > /dev/null
+  fi
+  if test $MPITYPE = intelmpi
+  then
+   if test "$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 $MPITYPE = hpmpi
+  then
+   if test "$MARC_INTEGER_SIZE" = "i4" ; then
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_lp64.a"
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_ilp64.a"
+   fi
+  fi
+else
+  MUMPSSOLVERLIBS=
+  MUMPSSOLVERLIBS2=
+fi
+
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  BCSSOLVERLIBS="${MARC_LIB}/bcsgpulib.a "
+  MARCCUDALIBS1="-L${MARC_LIB}/cuda_dummy -lmarccuda "
+  MARCCUDALIBS2="-L${MARC_LIB}/cuda       -lmarccuda "
+  MARCCUDALIBS=$MARCCUDALIBS1
+  CUDALIBS="-L$MARC_CUDA/lib64 -lcudart -lcublas -L/usr/lib64 -lcuda "
+else
+  BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
+fi
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a  $MARC_MKL/libmkl_blacs_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 $MARC_MKL/libmkl_blacs_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 $KDTREE2_LIB/kdtree2.a "
+
+SOLVERLIBS_DLL=${SOLVERLIBS}
+
+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 $SFMATDIR/sfclib.a "
+else
+ SFLIB=" "
+fi
+
+OPENMP="-qopenmp"
+
+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}/lib64 -lmpi_mt -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
+LOW_OPT_CODES_CASI=""
+
+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 "
+
+
+HIGH_OPT_CODES_CASI="arithkernels.c blockedroutines.c blockedroutines_fd.c elemmatgenkernels.c longvecroutines.c sfmultutils.c solvewithbd.c"
+
+MAXNUM=1000000

installation/mods_MarcMentat/2017/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/2017/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/2017/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/2017/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/2017/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/2017/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/2017/Mentat_bin/kill7

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

installation/mods_MarcMentat/2017/Mentat_bin/kill8

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

installation/mods_MarcMentat/2017/Mentat_bin/kill9

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

installation/mods_MarcMentat/2017/Mentat_bin/submit1.original

@@ -0,0 +1,186 @@
+#!/bin/sh
+#
+# The exit status of this script is read by Mentat.
+# Normal exit status is 0.
+#
+
+DIR=/opt/msc/marc2017
+if test $MARCDIR1
+then
+ DIR=$MARCDIR1
+fi
+
+if test -z "$DIR"; then
+  REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
+  DIRSCRIPT=`dirname $REALCOM`
+  case $DIRSCRIPT in
+    \/*)
+    ;;
+    *)
+      DIRSCRIPT=`pwd`/$DIRSCRIPT
+      ;;
+  esac
+  . $DIRSCRIPT/getarch
+
+  DIR="$MENTAT_MARCDIR"
+fi
+
+SRCEXT=.f
+SRCEXTC=.F
+RSTEXT=.t08
+PSTEXT=.t19
+PSTEXTB=.t16
+VWFCEXT=.vfs
+
+slv=$1
+version=$2
+ndom_fea_solver=$3
+ndom_preprocessor=$4
+hostfile=$5
+compat=$6
+job=$7
+srcfile=$8
+srcmeth=$9
+shift 9       # cannot use $10, $11, ...
+restart=$1
+postfile=$2
+viewfactorsfile=$3
+autorst=$4
+copy_datfile="-ci $5"
+copy_postfile="-cr $6"
+scr_dir=$7
+dcoup=$8
+assem_recov_nthread=$9
+shift 9       # cannot use $10, $11, ...
+nthread=$1
+nsolver=$2
+mode=$3
+gpu=$4
+
+if [ "$slv" != "" -a "$slv" != "marc" ]; then
+  slv="-iam sfm"
+else
+  slv=""
+fi
+
+if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
+  nprocds="-nprocds $ndom_fea_solver"
+else
+  nprocd=""
+  if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
+    nprocd="-nprocd $ndom_preprocessor"
+  else
+    nprocd=""
+  fi
+fi
+
+if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+  srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
+  case "$srcmeth" in
+    -)
+      srcfile="-u $srcfile"
+      ;;
+    compsave)
+      srcfile="-u $srcfile -save y"
+      ;;
+    runsaved)
+      srcfile="-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 -autorst $autorst \
+                        $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                        $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                        $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+sleep 1
+exit 0

installation/mods_MarcMentat/2017/Mentat_bin/submit4

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

installation/mods_MarcMentat/2017/Mentat_bin/submit5

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

installation/mods_MarcMentat/2017/Mentat_bin/submit6

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

installation/mods_MarcMentat/2017/Mentat_bin/submit7

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

installation/mods_MarcMentat/2017/Mentat_bin/submit8

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

installation/mods_MarcMentat/2017/Mentat_bin/submit9

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

installation/mods_MarcMentat/apply_DAMASK_modifications.sh

@@ -123,8 +123,7 @@ echo 'setting file access rights...'
 for filename in marc$VERSION/tools/run_damask* \
                 marc$VERSION/tools/comp_damask* \
                 mentat$VERSION/bin/submit{4..9} \
-                mentat$VERSION/bin/kill{4..9} \
+                mentat$VERSION/bin/kill{4..9} ; do
-                
   chmod 755 $INSTALLDIR/${filename}
 done
 

lib/MarcInclude/concom2017

@@ -0,0 +1,424 @@
+! common block definition file taken from respective MSC.Marc release and reformated to free format
+!***********************************************************************
+!
+!        File: concom.cmn
+!
+!        MSC.Marc include file
+!
+integer(pInt) &
+ 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
+dimension :: ideva(60)
+integer(pInt) num_concom
+parameter(num_concom=249)
+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
+!
+! 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)
+!
+!***********************************************************************
+!$omp threadprivate(/marc_concom/)
+!! 

lib/MarcInclude/creeps2017

@@ -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(pInt) 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(pInt) 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/)
+!! 

lib/damask/asciitable.py

@@ -364,17 +364,16 @@ class ASCIItable():
     """
     from collections import Iterable
 
-    if isinstance(labels, Iterable) and not isinstance(labels, str):                                # check whether list of labels is requested
+    listOfLabels = isinstance(labels, Iterable) and not isinstance(labels, str)                   # check whether list of labels is requested
+    if not listOfLabels: labels = [labels]
+
     dim = []
     for label in labels:
       if label is not None:
         myDim = -1
         try:                                                                                      # column given as number?
           idx = int(label)-1
-            myDim = 1                                                                               # if found has at least dimension 1
+          myDim = 1                                                                               # if found treat as single column of dimension 1
-            if self.tags[idx].startswith('1_'):                                                     # column has multidim indicator?
-              while idx+myDim < len(self.tags) and self.tags[idx+myDim].startswith("%i_"%(myDim+1)):
-                myDim += 1                                                                          # add while found
         except ValueError:                                                                        # column has string label
           label = label[1:-1] if label[0] == label[-1] and label[0] in ('"',"'") else label       # remove outermost quotations
           if label in self.tags:                                                                  # can be directly found?
@@ -386,26 +385,8 @@ class ASCIItable():
               myDim += 1                                                                          # keep adding while going through object
 
         dim.append(myDim)
-    else:
-      dim = -1                                                                                      # assume invalid label
-      idx = -1
-      try:                                                                                          # column given as number?
-        idx = int(labels)-1
-        dim = 1                                                                                     # if found has at least dimension 1
-        if self.tags[idx].startswith('1_'):                                                         # column has multidim indicator?
-          while idx+dim < len(self.tags) and self.tags[idx+dim].startswith("%i_"%(dim+1)):
-            dim += 1                                                                                # add as long as found
-      except ValueError:                                                                            # column has string label
-        labels = labels[1:-1] if labels[0] == labels[-1] and labels[0] in ('"',"'") else labels     # remove outermost quotations
-        if labels in self.tags:                                                                     # can be directly found?
-          dim = 1                                                                                   # scalar by definition
-        elif '1_'+labels in self.tags:                                                              # look for first entry of possible multidim object
-          idx = self.tags.index('1_'+labels)                                                        # get starting column
-          dim = 1                                                                                   # is (at least) one-dimensional
-          while idx+dim < len(self.tags) and self.tags[idx+dim].startswith("%i_"%(dim+1)):
-            dim += 1                                                                                # keep adding while going through object
 
-    return np.array(dim) if isinstance(dim,Iterable) else dim
+    return np.array(dim) if listOfLabels else dim[0]
 
 # ------------------------------------------------------------------
   def label_indexrange(self,

lib/damask/colormaps.py

@@ -26,11 +26,12 @@ class Color():
                color = np.zeros(3,'d')):
 
     self.__transforms__ = \
-                   {'HSL':    {'index': 0, 'next': self._HSL2RGB},
+                   {'HSV':    {'index': 0, 'next': self._HSV2HSL},
-                    'RGB':    {'index': 1, 'next': self._RGB2XYZ,     'prev': self._RGB2HSL},
+                    'HSL':    {'index': 1, 'next': self._HSL2RGB,     'prev': self._HSL2HSV},
-                    'XYZ':    {'index': 2, 'next': self._XYZ2CIELAB,  'prev': self._XYZ2RGB},
+                    'RGB':    {'index': 2, 'next': self._RGB2XYZ,     'prev': self._RGB2HSL},
-                    'CIELAB': {'index': 3, 'next': self._CIELAB2MSH,  'prev': self._CIELAB2XYZ},
+                    'XYZ':    {'index': 3, 'next': self._XYZ2CIELAB,  'prev': self._XYZ2RGB},
-                    'MSH':    {'index': 4, 'prev': self._MSH2CIELAB},
+                    'CIELAB': {'index': 4, 'next': self._CIELAB2MSH,  'prev': self._CIELAB2XYZ},
+                    'MSH':    {'index': 5, 'prev': self._MSH2CIELAB},
                     }
 
     model = model.upper()
@@ -84,6 +85,45 @@ class Color():
 
 
 
+  def _HSV2HSL(self):
+    """
+    Convert H(ue) S(aturation) V(alue or brightness) to H(ue) S(aturation) L(uminance)
+
+    with all values in the range of 0 to 1
+    http://codeitdown.com/hsl-hsb-hsv-color/
+    """
+    if self.model != 'HSV': return
+
+    converted = Color('HSL',np.array([
+                                      self.color[0],
+                                      1. if self.color[2] == 0.0 or (self.color[1] == 0.0 and self.color[2] == 1.0) \
+                                      else self.color[1]*self.color[2]/(1.-abs(self.color[2]*(2.-self.color[1])-1.)),
+                                      0.5*self.color[2]*(2.-self.color[1]),
+                                     ]))
+
+    self.model = converted.model
+    self.color = converted.color
+
+
+  def _HSL2HSV(self):
+    """
+    Convert H(ue) S(aturation) L(uminance) to H(ue) S(aturation) V(alue or brightness)
+
+    with all values in the range of 0 to 1
+    http://codeitdown.com/hsl-hsb-hsv-color/
+    """
+    if self.model != 'HSL': return
+
+    h = self.color[0]
+    b = self.color[2]+0.5*(self.color[1]*(1.-abs(2*self.color[2]-1)))
+    s = 1.0 if b == 0.0 else 2.*(b-self.color[2])/b
+
+    converted = Color('HSV',np.array([h,s,b]))
+
+    self.model = converted.model
+    self.color = converted.color
+
+
   def _HSL2RGB(self):
     """
     Convert H(ue) S(aturation) L(uminance) to R(red) G(reen) B(lue)

processing/post/addLinked.py

@@ -14,7 +14,7 @@ scriptID   = ' '.join([scriptName,damask.version])
 # --------------------------------------------------------------------
 
 parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """
-Add data of selected column(s) from (first) row of second ASCIItable that shares the linking column value.
+Add data of selected column(s) from (first) row of linked ASCIItable that shares the linking column value.
 
 """, version = scriptID)
 
@@ -25,7 +25,7 @@ parser.add_option('--link',
 parser.add_option('-l','--label',
                   dest = 'label',
                   action = 'extend', metavar = '<string LIST>',
-                  help = 'column label(s) to be appended')
+                  help = 'column label(s) to add from linked ASCIItable')
 parser.add_option('-a','--asciitable',
                   dest = 'asciitable',
                   type = 'string', metavar = 'string',
@@ -55,6 +55,9 @@ if options.asciitable is not None and os.path.isfile(options.asciitable):
 
   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:]
@@ -69,7 +72,8 @@ for name in filenames:
   try:    table = damask.ASCIItable(name = name,
                                     buffered = False)
   except: continue
-  damask.util.report(scriptName,name)
+  damask.util.report(scriptName,"{} {} <== {} {}".format(name,damask.util.deemph('@ '+options.link[0]),
+                                                         options.asciitable,damask.util.deemph('@ '+options.link[1])))
 
 # ------------------------------------------ read header ------------------------------------------
 

processing/post/addOrientations.py

@@ -42,14 +42,22 @@ parser.add_option('-r', '--crystalrotation',
                   dest='crystalrotation',
                   type = 'float', nargs = 4, metavar = ' '.join(['float']*4),
                   help = 'angle and axis of additional crystal frame rotation')
-parser.add_option('-e', '--eulers',
+parser.add_option(      '--eulers',
                   dest = 'eulers',
                   type = 'string', metavar = 'string',
                   help = 'Euler angles label')
-parser.add_option('-m', '--matrix',
+parser.add_option(      '--rodrigues',
+                  dest = 'rodrigues',
+                  type = 'string', metavar = 'string',
+                  help = 'Rodrigues vector label')
+parser.add_option(      '--matrix',
                   dest = 'matrix',
                   type = 'string', metavar = 'string',
                   help = 'orientation matrix label')
+parser.add_option(       '--quaternion',
+                  dest = 'quaternion',
+                  type = 'string', metavar = 'string',
+                  help = 'quaternion label')
 parser.add_option('-a',
                   dest = 'a',
                   type = 'string', metavar = 'string',
@@ -62,10 +70,6 @@ parser.add_option('-c',
                   dest = 'c',
                   type = 'string', metavar = 'string',
                   help = 'crystal frame c vector label')
-parser.add_option('-q', '--quaternion',
-                  dest = 'quaternion',
-                  type = 'string', metavar = 'string',
-                  help = 'quaternion label')
 
 parser.set_defaults(output = [],
                     symmetry = damask.Symmetry.lattices[-1],
@@ -81,6 +85,7 @@ if options.output == [] or (not set(options.output).issubset(set(outputChoices))
   parser.error('output must be chosen from {}.'.format(', '.join(outputChoices)))
 
 input = [options.eulers     is not None,
+         options.rodrigues  is not None,
          options.a          is not None and \
          options.b          is not None and \
          options.c          is not None,
@@ -91,6 +96,7 @@ input = [options.eulers     is not None,
 if np.sum(input) != 1: parser.error('needs exactly one input format.')
 
 (label,dim,inputtype) = [(options.eulers,3,'eulers'),
+                         (options.rodrigues,3,'rodrigues'),
                          ([options.a,options.b,options.c],[3,3,3],'frame'),
                          (options.matrix,9,'matrix'),
                          (options.quaternion,4,'quaternion'),
@@ -143,6 +149,9 @@ for name in filenames:
     if inputtype == 'eulers':
       o = damask.Orientation(Eulers   = np.array(map(float,table.data[column:column+3]))*toRadians,
                              symmetry = options.symmetry).reduced()
+    elif inputtype == 'rodrigues':
+      o = damask.Orientation(Rodrigues= np.array(map(float,table.data[column:column+3])),
+                             symmetry = options.symmetry).reduced()
     elif inputtype == 'matrix':
       o = damask.Orientation(matrix   = np.array(map(float,table.data[column:column+9])).reshape(3,3).transpose(),
                              symmetry = options.symmetry).reduced()

processing/post/addSpectralDecomposition.py

@@ -22,7 +22,13 @@ parser.add_option('-t','--tensor',
                   dest = 'tensor',
                   action = 'extend', metavar = '<string LIST>',
                   help = 'heading of columns containing tensor field values')
+parser.add_option('--no-check',
+                  dest = 'rh',
+                  action = 'store_false',
+                  help = 'skip check for right-handed eigenvector basis')
 
+parser.set_defaults(rh = True,
+                    )
 (options,filenames) = parser.parse_args()
 
 if options.tensor is None:
@@ -58,10 +64,10 @@ for name in filenames:
       if dim != data['dim']: remarks.append('column {} is not a {}...'.format(what,type))
       else:
         items[type]['column'].append(table.label_index(what))
-        table.labels_append(['eigval{}({})'.format(t,what) for t in ['Min','Mid','Max']])
+        for order in ['Min','Mid','Max']:
-        table.labels_append(['{}_eigvec{}({})'.format(i+1,t,what) for t in ['Min','Mid','Max'] for i in range(3)])
+          table.labels_append(['eigval{}({})'.format(order,what)])                                         # extend ASCII header with new labels
-
+        for order in ['Min','Mid','Max']:
-# ------------------------------------------ sanity checks ----------------------------------------
+          table.labels_append(['{}_eigvec{}({})'.format(i+1,order,what) for i in range(3)])                # extend ASCII header with new labels
 
   if remarks != []: damask.util.croak(remarks)
   if errors  != []:
@@ -81,10 +87,10 @@ for name in filenames:
     for type, data in items.iteritems():
       for column in data['column']:
         (u,v) = np.linalg.eigh(np.array(map(float,table.data[column:column+data['dim']])).reshape(data['shape']))
-        if np.dot(np.cross(v[:,0], v[:,1]), v[:,2]) < 0.0 : v[:, 2] *= -1.0                         # ensure right-handed coordinate system
+        if options.rh and np.dot(np.cross(v[:,0], v[:,1]), v[:,2]) < 0.0 : v[:, 2] *= -1.0          # ensure right-handed eigenvector basis
-        table.data_append(list(u))
+        table.data_append(list(u))                                                                  # vector of max,mid,min eigval
-        table.data_append(list(v.transpose().reshape(data['dim'])))
+        table.data_append(list(v.transpose().reshape(data['dim'])))                                 # 3x3=9 combo vector of max,mid,min eigvec coordinates
-    outputAlive = table.data_write()                                                                # output processed line
+    outputAlive = table.data_write()                                                                # output processed line in accordance with column labeling
 
 # ------------------------------------------ output finalization -----------------------------------
 

processing/post/filterTable.py

@@ -93,8 +93,8 @@ for name in filenames:
                or fnmatch.fnmatch(label,needle) for needle in options.whitelist]                    # which whitelist items do match it
       whitelistitem[i] = match.index(True) if np.sum(match) == 1 else -1                            # unique match to a whitelist item --> store which
 
-    sorted = np.lexsort(sortingList(labels,whitelistitem))
+    order =      range(len(labels)) if np.any(whitelistitem < 0) \
-    order = range(len(labels)) if sorted[0] < 0 else sorted                                         # skip reordering if non-unique, i.e. first sorted is "-1"
+            else np.lexsort(sortingList(labels,whitelistitem))                                      # reorder if unique, i.e. no "-1" in whitelistitem
   else:
     order = range(len(labels))                                                                      # maintain original order of labels
   
@@ -132,6 +132,16 @@ for name in filenames:
 # ------------------------------------------ process and output data ------------------------------------------
 
   positions = np.array(positions)[order]
+  
+  atOnce = options.condition is None
+  if atOnce:                                                                                          # read full array and filter columns
+    try:
+      table.data_readArray(positions+1)                                                               # read desired columns (indexed 1,...)
+      table.data_writeArray()                                                                         # directly write out
+    except:
+      atOnce = False                                                                                  # data contains items that prevent array chunking
+
+  if not atOnce:                                                                                      # read data line by line
     outputAlive = True
     while outputAlive and table.data_read():                                                          # read next data line of ASCII table
       specials['_row_'] += 1                                                                          # count row

processing/post/postResults.py

@@ -431,7 +431,7 @@ def mapIncremental(label, mapping, N, base, new):
               'avgabs': lambda n,b,a: (n*b+abs(a))/(n+1),
               'sum': lambda n,b,a: a if n==0 else b+a,
               'sumabs': lambda n,b,a: abs(a) if n==0 else b+abs(a),
-              'unique': lambda n,b,a: a if n==0 or b==a else 'n/a'
+              'unique': lambda n,b,a: a if n==0 or b==a else 'nan'
             }
   if mapping in theMap:
     mapped = map(theMap[mapping],[N]*len(base),base,new)                        # map one of the standard functions to data
@@ -442,7 +442,7 @@ def mapIncremental(label, mapping, N, base, new):
     try:
       mapped = eval('map(%s,[N]*len(base),base,new)'%mapping)                   # map user defined function to colums in chunks
     except:
-      mapped = ['n/a']*len(base)
+      mapped = ['nan']*len(base)
 
   return mapped
 
@@ -451,9 +451,9 @@ def mapIncremental(label, mapping, N, base, new):
 # -----------------------------
 def OpenPostfile(name,type,nodal = False):
   """Open postfile with extrapolation mode 'translate'"""
-  p = {\
+  p = {
-         'spectral': MPIEspectral_result,\
+         'spectral': MPIEspectral_result,
-         'marc':     post_open,\
+         'marc':     post_open,
       }[type](name)
   p.extrapolation({True:'linear',False:'translate'}[nodal])
   p.moveto(1)
@@ -512,19 +512,19 @@ def ParsePostfile(p,filename, outputFormat):
 
   needs "outputFormat" for mapping of output names to postfile output indices
   """
-  stat = { \
+  stat = {
-  'IndexOfLabel': {}, \
+  'IndexOfLabel': {},
-  'Title': p.title(), \
+  'Title': p.title(),
-  'Extrapolation': p.extrapolate, \
+  'Extrapolation': p.extrapolate,
-  'NumberOfIncrements': p.increments(), \
+  'NumberOfIncrements': p.increments(),
-  'NumberOfNodes': p.nodes(), \
+  'NumberOfNodes': p.nodes(),
-  'NumberOfNodalScalars': p.node_scalars(), \
+  'NumberOfNodalScalars': p.node_scalars(),
-  'LabelOfNodalScalar': [None]*p.node_scalars() , \
+  'LabelOfNodalScalar': [None]*p.node_scalars(),
-  'NumberOfElements': p.elements(), \
+  'NumberOfElements': p.elements(),
-  'NumberOfElementalScalars': p.element_scalars(), \
+  'NumberOfElementalScalars': p.element_scalars(),
-  'LabelOfElementalScalar': [None]*p.element_scalars() , \
+  'LabelOfElementalScalar': [None]*p.element_scalars(),
-  'NumberOfElementalTensors': p.element_tensors(), \
+  'NumberOfElementalTensors': p.element_tensors(),
-  'LabelOfElementalTensor': [None]*p.element_tensors(), \
+  'LabelOfElementalTensor': [None]*p.element_tensors(),
   }
 
 # --- find labels
@@ -671,6 +671,9 @@ parser.add_option('-m','--map', dest='func',
 parser.add_option('-p','--type', dest='filetype',
                   metavar = 'string',
                   help = 'type of result file [auto]')
+parser.add_option('-q','--quiet', dest='verbose',
+                  action = 'store_false',
+                  help = 'suppress verbose output')
 
 group_material = OptionGroup(parser,'Material identifier')
 
@@ -711,24 +714,26 @@ parser.add_option_group(group_material)
 parser.add_option_group(group_general)
 parser.add_option_group(group_special)
 
-parser.set_defaults(info = False)
+parser.set_defaults(info = False,
-parser.set_defaults(legacy = False)
+                    verbose = True,
-parser.set_defaults(nodal = False)
+                    legacy = False,
-parser.set_defaults(prefix = '')
+                    nodal = False,
-parser.set_defaults(suffix = '')
+                    prefix = '',
-parser.set_defaults(dir = 'postProc')
+                    suffix = '',
-parser.set_defaults(filetype = None)
+                    dir = 'postProc',
-parser.set_defaults(func = 'avg')
+                    filetype = None,
-parser.set_defaults(homog = '1')
+                    func = 'avg',
-parser.set_defaults(cryst = '1')
+                    homog = '1',
-parser.set_defaults(phase = '1')
+                    cryst = '1',
-parser.set_defaults(filter = '')
+                    phase = '1',
-parser.set_defaults(sep = [])
+                    filter = '',
-parser.set_defaults(sort = [])
+                    sep = [],
-parser.set_defaults(inc = False)
+                    sort = [],
-parser.set_defaults(time = False)
+                    inc = False,
-parser.set_defaults(separateFiles = False)
+                    time = False,
-parser.set_defaults(getIncrements= False)
+                    separateFiles = False,
+                    getIncrements= False,
+                   )
 
 (options, files) = parser.parse_args()
 
@@ -797,6 +802,7 @@ options.sep.reverse()
 
 # --- start background messaging
 
+if options.verbose:
   bg = damask.util.backgroundMessage()
   bg.start()
 
@@ -816,7 +822,7 @@ me = {
       'Constitutive':   options.phase,
      }
 
-bg.set_message('parsing .output files...')
+if options.verbose: bg.set_message('parsing .output files...')
 
 for what in me:
   outputFormat[what] = ParseOutputFormat(filename, what, me[what])
@@ -824,9 +830,10 @@ for what in me:
     print("\nsection '{}' not found in <{}>".format(me[what], what))
     print('\n'.join(map(lambda x:'  [%s]'%x, outputFormat[what]['specials']['brothers'])))
 
-bg.set_message('opening result file...')
+if options.verbose: bg.set_message('opening result file...')
+
 p = OpenPostfile(filename+extension,options.filetype,options.nodal)
-bg.set_message('parsing result file...')
+if options.verbose: bg.set_message('parsing result file...')
 stat = ParsePostfile(p, filename, outputFormat)
 if options.filetype == 'marc':
   stat['NumberOfIncrements'] -= 1             # t16 contains one "virtual" increment (at 0)
@@ -870,8 +877,7 @@ if options.info:
 
 elementsOfNode = {}
 for e in range(stat['NumberOfElements']):
-  if e%1000 == 0:
+  if options.verbose and e%1000 == 0: bg.set_message('connect elem %i...'%e)
-    bg.set_message('connect elem %i...'%e)
   for n in map(p.node_sequence,p.element(e).items):
     if n not in elementsOfNode:
       elementsOfNode[n] = [p.element_id(e)]
@@ -893,8 +899,7 @@ memberCount = 0
 
 if options.nodalScalar:
   for n in range(stat['NumberOfNodes']):
-    if n%1000 == 0:
+    if options.verbose and n%1000 == 0: bg.set_message('scan node %i...'%n)
-      bg.set_message('scan node %i...'%n)
     myNodeID = p.node_id(n)
     myNodeCoordinates = [p.node(n).x, p.node(n).y, p.node(n).z]
     myElemID = 0
@@ -928,8 +933,7 @@ if options.nodalScalar:
 
 else:
   for e in range(stat['NumberOfElements']):
-    if e%1000 == 0:
+    if options.verbose and e%1000 == 0: bg.set_message('scan elem %i...'%e)
-      bg.set_message('scan elem %i...'%e)
     myElemID = p.element_id(e)
     myIpCoordinates = ipCoords(p.element(e).type, map(lambda node: [node.x, node.y, node.z],
                                                          map(p.node, map(p.node_sequence, p.element(e).items))))
@@ -995,7 +999,7 @@ if 'none' not in map(str.lower, options.sort):
       theKeys.append('x[0][%i]'%where[criterium])
 
 sortKeys = eval('lambda x:(%s)'%(','.join(theKeys)))
-bg.set_message('sorting groups...')
+if options.verbose: bg.set_message('sorting groups...')
 groups.sort(key = sortKeys)                                                                         # in-place sorting to save mem
 
 
@@ -1014,7 +1018,7 @@ standard = ['inc'] + \
 
 # ---------------------------   loop over positions   --------------------------------
 
-bg.set_message('getting map between positions and increments...')
+if options.verbose: bg.set_message('getting map between positions and increments...')
 
 incAtPosition = {}
 positionOfInc = {}
@@ -1075,7 +1079,7 @@ for incCount,position in enumerate(locations):     # walk through locations
       member += 1
       if member%1000 == 0:
         time_delta = ((len(locations)*memberCount)/float(member+incCount*memberCount)-1.0)*(time.time()-time_start)
-        bg.set_message('(%02i:%02i:%02i) processing point %i of %i from increment %i (position %i)...'
+        if options.verbose: bg.set_message('(%02i:%02i:%02i) processing point %i of %i from increment %i (position %i)...'
           %(time_delta//3600,time_delta%3600//60,time_delta%60,member,memberCount,increments[incCount],position))
 
       newby = []                                                                                    # current member's data

processing/post/vtk_addPointcloudData.py

@@ -52,7 +52,7 @@ parser.set_defaults(data = [],
 
 (options, filenames) = parser.parse_args()
 
-if not options.vtk:                 parser.error('No VTK file specified.')
+if not options.vtk:                 parser.error('no VTK file specified.')
 if not os.path.exists(options.vtk): parser.error('VTK file does not exist.')
 
 if os.path.splitext(options.vtk)[1] == '.vtp':
@@ -66,16 +66,16 @@ elif os.path.splitext(options.vtk)[1] == '.vtk':
   reader.Update()
   Polydata = reader.GetPolyDataOutput()
 else:
-  parser.error('Unsupported VTK file type extension.')
+  parser.error('unsupported VTK file type extension.')
 
 Npoints   = Polydata.GetNumberOfPoints()
 Ncells    = Polydata.GetNumberOfCells()
 Nvertices = Polydata.GetNumberOfVerts()
 
 if Npoints != Ncells or Npoints != Nvertices:
-  parser.error('Number of points, cells, and vertices in VTK differ from each other.')
+  parser.error('number of points, cells, and vertices in VTK differ from each other.')
 
-damask.util.croak('{}: {} points, {} vertices, and {} cells...'.format(options.vtk,Npoints,Nvertices,Ncells))
+damask.util.croak('{}: {} points/vertices/cells...'.format(options.vtk,Npoints))
 
 # --- loop over input files -------------------------------------------------------------------------
 
@@ -97,16 +97,19 @@ for name in filenames:
   VTKarray = {}
   active = defaultdict(list)
 
-  for datatype,dimension,label in [['data',99,options.data],
+  for datatype,dimension,label in [['data',0,options.data],
                                    ['tensor',9,options.tensor],
                                    ['color' ,3,options.color],
                                    ]:
     for i,dim in enumerate(table.label_dimension(label)):
       me = label[i]
       if dim == -1:          remarks.append('{} "{}" not found...'.format(datatype,me))
-      elif dim > dimension:  remarks.append('"{}" not of dimension {}...'.format(me,dimension))
+      elif dimension > 0 \
+       and dim != dimension: remarks.append('"{}" not of dimension {}...'.format(me,dimension))
       else:
-        remarks.append('adding {} "{}"...'.format(datatype,me))
+        remarks.append('adding {}{} "{}"...'.format(datatype if dim > 1 else 'scalar',
+                                                    '' if dimension > 0 or dim == 1 else '[{}]'.format(dim),
+                                                    me))
         active[datatype].append(me)
 
   if remarks != []: damask.util.croak(remarks)

processing/post/vtk_addRectilinearGridData.py

@@ -55,7 +55,7 @@ parser.set_defaults(data = [],
 
 (options, filenames) = parser.parse_args()
 
-if not options.vtk:                 parser.error('No VTK file specified.')
+if not options.vtk:                 parser.error('no VTK file specified.')
 if not os.path.exists(options.vtk): parser.error('VTK file does not exist.')
 
 if os.path.splitext(options.vtk)[1] == '.vtr':
@@ -69,7 +69,7 @@ elif os.path.splitext(options.vtk)[1] == '.vtk':
   reader.Update()
   rGrid = reader.GetRectilinearGridOutput()
 else:
-  parser.error('Unsupported VTK file type extension.')
+  parser.error('unsupported VTK file type extension.')
 
 Npoints = rGrid.GetNumberOfPoints()
 Ncells  = rGrid.GetNumberOfCells()
@@ -96,16 +96,19 @@ for name in filenames:
   VTKarray = {}
   active = defaultdict(list)
 
-  for datatype,dimension,label in [['data',99,options.data],
+  for datatype,dimension,label in [['data',0,options.data],
                                    ['tensor',9,options.tensor],
                                    ['color' ,3,options.color],
                                    ]:
     for i,dim in enumerate(table.label_dimension(label)):
       me = label[i]
       if dim == -1:          remarks.append('{} "{}" not found...'.format(datatype,me))
-      elif dim > dimension: remarks.append('"{}" not of dimension {}...'.format(me,dimension))
+      elif dimension > 0 \
+       and dim != dimension: remarks.append('"{}" not of dimension {}...'.format(me,dimension))
       else:
-        remarks.append('adding {} "{}"...'.format(datatype,me))
+        remarks.append('adding {}{} "{}"...'.format(datatype if dim > 1 else 'scalar',
+                                                    '' if dimension > 0 or dim == 1 else '[{}]'.format(dim),
+                                                    me))
         active[datatype].append(me)
 
   if remarks != []: damask.util.croak(remarks)
@@ -141,7 +144,7 @@ for name in filenames:
   if   len(table.data) == Npoints:  mode = 'point'
   elif len(table.data) == Ncells:   mode = 'cell'
   else:
-    damask.util.croak('Data count is incompatible with grid...')
+    damask.util.croak('data count is incompatible with grid...')
     continue
 
   damask.util.croak('{} mode...'.format(mode))

processing/pre/geom_addPrimitive.py

@@ -206,14 +206,13 @@ for name in filenames:
 #--- write header ---------------------------------------------------------------------------------
 
   table.info_clear()
-  table.info_append([
+  table.info_append(extra_header+[
     scriptID + ' ' + ' '.join(sys.argv[1:]),
     "grid\ta {}\tb {}\tc {}".format(*info['grid']),
     "size\tx {}\ty {}\tz {}".format(*info['size']),
     "origin\tx {}\ty {}\tz {}".format(*info['origin']),
     "homogenization\t{}".format(info['homogenization']),
     "microstructures\t{}".format(newInfo['microstructures']),
-    extra_header
     ])
   table.labels_clear()
   table.head_write()

processing/pre/geom_canvas.py

@@ -143,14 +143,13 @@ for name in filenames:
 # --- write header ---------------------------------------------------------------------------------
 
   table.info_clear()
-  table.info_append([
+  table.info_append(extra_header+[
     scriptID + ' ' + ' '.join(sys.argv[1:]),
     "grid\ta {}\tb {}\tc {}".format(*newInfo['grid']),
     "size\tx {}\ty {}\tz {}".format(*newInfo['size']),
     "origin\tx {}\ty {}\tz {}".format(*newInfo['origin']),
     "homogenization\t{}".format(info['homogenization']),
     "microstructures\t{}".format(newInfo['microstructures']),
-    extra_header
     ])
   table.labels_clear()
   table.head_write()

processing/pre/geom_fromVoronoiTessellation.py

@@ -37,12 +37,9 @@ def findClosestSeed(fargs):
     return np.argmin(dist)                                                                          # seed point closest to point
 
 
-def laguerreTessellation(undeformed, coords, weights, grains, nonperiodic = False, cpus = 2):
+def laguerreTessellation(undeformed, coords, weights, grains, periodic = True, cpus = 2):
 
     copies = \
-      np.array([
-                [  0, 0, 0 ],
-               ]).astype(float) if nonperiodic else \
       np.array([
                 [ -1,-1,-1 ],
                 [  0,-1,-1 ],
@@ -71,7 +68,10 @@ def laguerreTessellation(undeformed, coords, weights, grains, nonperiodic = Fals
                 [ -1, 1, 1 ],
                 [  0, 1, 1 ],
                 [  1, 1, 1 ],
-               ]).astype(float)*info['size']
+               ]).astype(float)*info['size'] if periodic else \
+      np.array([
+                [  0, 0, 0 ],
+               ]).astype(float)
 
     repeatweights = np.tile(weights,len(copies)).flatten(order='F')                                 # Laguerre weights (1,2,3,1,2,3,...,1,2,3)
     for i,vec in enumerate(copies):                                                                 # periodic copies of seed points ...
@@ -121,8 +121,8 @@ group.add_option('--cpus',
                  type = 'int', metavar = 'int',
                  help = 'number of parallel processes to use for Laguerre tessellation [%default]')
 group.add_option('--nonperiodic',
-                 dest = 'nonperiodic',
+                 dest = 'periodic',
-                 action = 'store_true',
+                 action = 'store_false',
                  help = 'nonperiodic tessellation')
 
 parser.add_option_group(group)
@@ -144,6 +144,10 @@ group.add_option('-o',
                  dest = 'origin',
                  type = 'float', nargs = 3, metavar=' '.join(['float']*3),
                  help = 'origin of grid')
+group.add_option('--nonnormalized',
+                 dest = 'normalized',
+                 action = 'store_false',
+                 help = 'seed coordinates are not normalized to a unit cube')
 
 parser.add_option_group(group)
 
@@ -206,7 +210,8 @@ parser.set_defaults(pos            = 'pos',
                     phase          = 1,
                     cpus           = 2,
                     laguerre       = False,
-                    nonperiodic    = False,
+                    periodic       = True,
+                    normalized     = True,
                     config         = True,
                   )
 (options,filenames) = parser.parse_args()
@@ -248,7 +253,7 @@ for name in filenames:
     for i in range(3):
       if info['size'][i] <= 0.0:                                                                      # any invalid size?
         info['size'][i] = float(info['grid'][i])/max(info['grid'])                                    # normalize to grid
-        remarks.append('rescaling size {} to {}...'.format({0:'x',1:'y',2:'z'}[i],info['size'][i]))
+        remarks.append('rescaling size {} to {}...'.format(['x','y','z'][i],info['size'][i]))
 
   if table.label_dimension(options.pos) != 3:
     errors.append('seed positions "{}" have dimension {}.'.format(options.pos,
@@ -256,6 +261,7 @@ for name in filenames:
   else:
     labels += [options.pos]
 
+  if not options.normalized:               remarks.append('using real-space seed coordinates...')
   if not hasEulers:                        remarks.append('missing seed orientations...')
   else: labels += [options.eulers]
   if not hasGrains:                        remarks.append('missing seed microstructure indices...')
@@ -272,7 +278,8 @@ for name in filenames:
 # ------------------------------------------ read seeds ---------------------------------------  
       
   table.data_readArray(labels)
-  coords    = table.data[:,table.label_indexrange(options.pos)] * info['size']
+  coords    = table.data[:,table.label_indexrange(options.pos)] * info['size'] if options.normalized \
+        else  table.data[:,table.label_indexrange(options.pos)] - info['origin']
   eulers    = table.data[:,table.label_indexrange(options.eulers)] if hasEulers \
               else np.zeros(3*len(coords))
   grains    = table.data[:,table.label_indexrange(options.microstructure)].astype('i') if hasGrains \
@@ -291,7 +298,7 @@ for name in filenames:
   damask.util.croak('tessellating...')
 
   grid = np.vstack(meshgrid2(x, y, z)).reshape(3,-1).T
-  indices = laguerreTessellation(grid, coords, weights, grains, options.nonperiodic, options.cpus)
+  indices = laguerreTessellation(grid, coords, weights, grains, options.periodic, options.cpus)
     
 # --- write header ------------------------------------------------------------------------
 

processing/pre/geom_mirror.py

@@ -95,14 +95,13 @@ for name in filenames:
 
   table.labels_clear()
   table.info_clear()
-  table.info_append([
+  table.info_append(extra_header+[
     scriptID + ' ' + ' '.join(sys.argv[1:]),
     "grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=newInfo['grid']),
     "size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=newInfo['size']),
     "origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
     "homogenization\t{homog}".format(homog=info['homogenization']),
     "microstructures\t{microstructures}".format(microstructures=info['microstructures']),
-    extra_header
     ])
   table.head_write()
 

processing/pre/geom_renumber.py

@@ -0,0 +1,102 @@
+#!/usr/bin/env python2.7
+# -*- coding: UTF-8 no BOM -*-
+
+import os,sys,math
+import numpy as np
+import damask
+from optparse import OptionParser
+
+scriptName = os.path.splitext(os.path.basename(__file__))[0]
+scriptID   = ' '.join([scriptName,damask.version])
+
+#--------------------------------------------------------------------------------------------------
+#                                MAIN
+#--------------------------------------------------------------------------------------------------
+
+parser = OptionParser(option_class=damask.extendableOption, usage='%prog [file[s]]', description = """
+renumber sorted microstructure indices to 1,...,N.
+
+""", version=scriptID)
+
+(options, filenames) = parser.parse_args()
+
+# --- loop over input files ----------------------------------------------------------------------
+
+if filenames == []: filenames = [None]
+
+for name in filenames:
+  try:    table = damask.ASCIItable(name = name,
+                                    buffered = False,
+                                    labeled = False)
+  except: continue
+  damask.util.report(scriptName,name)
+
+# --- interpret header ---------------------------------------------------------------------------
+
+  table.head_read()
+  info,extra_header = table.head_getGeom()
+
+  damask.util.croak(['grid     a b c:  %s'%(' x '.join(map(str,info['grid']))),
+               'size     x y z:  %s'%(' x '.join(map(str,info['size']))),
+               'origin   x y z:  %s'%(' : '.join(map(str,info['origin']))),
+               'homogenization:  %i'%info['homogenization'],
+               'microstructures: %i'%info['microstructures'],
+              ])
+
+  errors = []
+  if np.any(info['grid'] < 1):    errors.append('invalid grid a b c.')
+  if np.any(info['size'] <= 0.0): errors.append('invalid size x y z.')
+  if errors != []:
+    damask.util.croak(errors)
+    table.close(dismiss = True)
+    continue
+
+# --- read data ----------------------------------------------------------------------------------
+
+  microstructure = table.microstructure_read(info['grid'])                                 # read microstructure
+
+# --- do work ------------------------------------------------------------------------------------
+
+  newInfo = {
+             'origin':  np.zeros(3,'d'),
+             'microstructures': 0,
+            }
+
+  grainIDs = np.unique(microstructure)
+  renumbered = np.copy(microstructure)
+  
+  for i, oldID in enumerate(grainIDs):
+    renumbered = np.where(microstructure == oldID, i+1, renumbered)
+
+  newInfo['microstructures'] = len(grainIDs)
+
+# --- report -------------------------------------------------------------------------------------
+
+  remarks = []
+  if (    newInfo['microstructures'] != info['microstructures']):
+    remarks.append('--> microstructures: %i'%newInfo['microstructures'])
+  if remarks != []: damask.util.croak(remarks)
+
+# --- write header -------------------------------------------------------------------------------
+
+  table.labels_clear()
+  table.info_clear()
+  table.info_append(extra_header+[
+    scriptID + ' ' + ' '.join(sys.argv[1:]),
+    "grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
+    "size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
+    "origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
+    "homogenization\t{homog}".format(homog=info['homogenization']),
+    "microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
+    ])
+  table.head_write()
+
+# --- write microstructure information -----------------------------------------------------------
+
+  format = '%{}i'.format(int(math.floor(math.log10(newInfo['microstructures'])+1)))
+  table.data = renumbered.reshape((info['grid'][0],info['grid'][1]*info['grid'][2]),order='F').transpose()
+  table.data_writeArray(format,delimiter = ' ')
+
+# --- output finalization ------------------------------------------------------------------------
+
+  table.close()                                                                                   # close ASCII table

processing/pre/geom_rescale.py

@@ -139,14 +139,13 @@ for name in filenames:
 # --- write header ---------------------------------------------------------------------------------
 
   table.info_clear()
-  table.info_append([
+  table.info_append(extra_header+[
     scriptID + ' ' + ' '.join(sys.argv[1:]),
     "grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=newInfo['grid']),
     "size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=newInfo['size']),
     "origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
     "homogenization\t{homog}".format(homog=info['homogenization']),
     "microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
-    extra_header
     ])
   table.labels_clear()
   table.head_write()

processing/pre/geom_rotate.py

@@ -52,13 +52,15 @@ parser.set_defaults(degrees = False,
 if sum(x is not None for x in [options.rotation,options.eulers,options.matrix,options.quaternion]) != 1:
   parser.error('not exactly one rotation specified...')
 
-toRadian = math.pi/180. if options.degrees else 1.0
 eulers = np.array(damask.orientation.Orientation(
                          quaternion = np.array(options.quaternion)  if options.quaternion else None,
                          angleAxis  = np.array(options.rotation)    if options.rotation else None,
                          matrix     = np.array(options.matrix)      if options.matrix else None,
-                         Eulers    =np.array(options.eulers)*toRadian if options.eulers else None
+                         Eulers     = np.array(options.eulers)      if options.eulers else None,
-                  ).asEulers()) *180./math.pi
+                         degrees    = options.degrees,
+                  ).asEulers(degrees=True))
+
+damask.util.croak('{} {} {}'.format(*eulers))
 
 # --- loop over input files -------------------------------------------------------------------------
 
@@ -67,7 +69,8 @@ if filenames == []: filenames = [None]
 for name in filenames:
   try:
     table = damask.ASCIItable(name = name,
-                              buffered = False, labeled = False)
+                              buffered = False,
+                              labeled = False)
   except: continue
   damask.util.report(scriptName,name)
 
@@ -76,11 +79,11 @@ for name in filenames:
   table.head_read()
   info,extra_header = table.head_getGeom()
 
-  damask.util.croak(['grid     a b c:  %s'%(' x '.join(map(str,info['grid']))),
+  damask.util.croak(['grid     a b c:  {}'.format(' x '.join(map(str,info['grid']))),
-                     'size     x y z:  %s'%(' x '.join(map(str,info['size']))),
+                     'size     x y z:  {}'.format(' x '.join(map(str,info['size']))),
-                     'origin   x y z:  %s'%(' : '.join(map(str,info['origin']))),
+                     'origin   x y z:  {}'.format(' : '.join(map(str,info['origin']))),
-                     'homogenization:  %i'%info['homogenization'],
+                     'homogenization:  {}'.format(info['homogenization']),
-                     'microstructures: %i'%info['microstructures'],
+                     'microstructures: {}'.format(info['microstructures']),
                     ])
 
   errors = []
@@ -95,10 +98,10 @@ for name in filenames:
 
   microstructure = table.microstructure_read(info['grid']).reshape(info['grid'],order='F')                    # read microstructure
 
-  newGrainID = options.fill if options.fill > 0 else microstructure.max()+1
+  newGrainID = options.fill if options.fill != 0 else microstructure.max()+1
-  microstructure = ndimage.rotate(microstructure,eulers[2],(0,1),order=0,output=int,cval=newGrainID) # rotation around Z
+  microstructure = ndimage.rotate(microstructure,eulers[2],(0,1),order=0,prefilter=False,output=int,cval=newGrainID) # rotation around Z
-  microstructure = ndimage.rotate(microstructure,eulers[1],(1,2),order=0,output=int,cval=newGrainID) # rotation around X
+  microstructure = ndimage.rotate(microstructure,eulers[1],(1,2),order=0,prefilter=False,output=int,cval=newGrainID) # rotation around X
-  microstructure = ndimage.rotate(microstructure,eulers[0],(0,1),order=0,output=int,cval=newGrainID) # rotation around Z
+  microstructure = ndimage.rotate(microstructure,eulers[0],(0,1),order=0,prefilter=False,output=int,cval=newGrainID) # rotation around Z
 
 # --- do work ------------------------------------------------------------------------------------
 
@@ -124,14 +127,13 @@ for name in filenames:
 
   table.labels_clear()
   table.info_clear()
-  table.info_append([
+  table.info_append(extra_header+[
     scriptID + ' ' + ' '.join(sys.argv[1:]),
     "grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=newInfo['grid']),
     "size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=newInfo['size']),
     "origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
     "homogenization\t{homog}".format(homog=info['homogenization']),
     "microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
-    extra_header
     ])
   table.head_write()
 

processing/pre/geom_translate.py

@@ -112,14 +112,13 @@ for name in filenames:
 
   table.labels_clear()
   table.info_clear()
-  table.info_append([
+  table.info_append(extra_header+[
     scriptID + ' ' + ' '.join(sys.argv[1:]),
     "grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
     "size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
     "origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=newInfo['origin']),
     "homogenization\t{homog}".format(homog=info['homogenization']),
     "microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
-    extra_header
     ])
   table.head_write()
 

processing/pre/geom_vicinityOffset.py

@@ -94,14 +94,13 @@ for name in filenames:
 
   table.labels_clear()
   table.info_clear()
-  table.info_append([
+  table.info_append(extra_header+[
     scriptID + ' ' + ' '.join(sys.argv[1:]),
     "grid\ta {grid[0]}\tb {grid[1]}\tc {grid[2]}".format(grid=info['grid']),
     "size\tx {size[0]}\ty {size[1]}\tz {size[2]}".format(size=info['size']),
     "origin\tx {origin[0]}\ty {origin[1]}\tz {origin[2]}".format(origin=info['origin']),
     "homogenization\t{homog}".format(homog=info['homogenization']),
     "microstructures\t{microstructures}".format(microstructures=newInfo['microstructures']),
-    extra_header
     ])
   table.head_write()
   

processing/pre/seeds_fromGeom.py

@@ -31,7 +31,7 @@ parser.add_option('-b',
                   help   = 'blacklist of grain IDs')
 parser.add_option('-p',
                   '--pos', '--seedposition',
-                  dest = 'position',
+                  dest = 'pos',
                   type = 'string', metavar = 'string',
                   help = 'label of coordinates [%default]')
 

src/CPFEM.f90

@@ -113,7 +113,11 @@ end subroutine CPFEM_initAll
 !> @brief allocate the arrays defined in module CPFEM and initialize them
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_init
- use, intrinsic :: iso_fortran_env                                                                 ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pInt
  use IO, only: &

src/CPFEM2.f90

@@ -82,7 +82,11 @@ end subroutine CPFEM_initAll
 !> @brief allocate the arrays defined in module CPFEM and initialize them
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_init
- use, intrinsic :: iso_fortran_env                                                                 ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pInt
  use IO, only: &

src/DAMASK_marc2017.f90

@@ -0,0 +1 @@
+DAMASK_marc.f90

src/DAMASK_spectral.f90

@@ -7,8 +7,11 @@
 !> results
 !--------------------------------------------------------------------------------------------------
 program DAMASK_spectral
- use, intrinsic :: &
+#ifdef __GFORTRAN__
-   iso_fortran_env                                                                                  ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pInt, &
    pLongInt, &

src/FEsolving.f90

@@ -43,7 +43,11 @@ contains
 !> solver the information is provided by the interface module
 !--------------------------------------------------------------------------------------------------
 subroutine FE_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level, &
    debug_FEsolving, &

src/IO.f90

@@ -81,7 +81,11 @@ contains
 !> @brief only outputs revision number
 !--------------------------------------------------------------------------------------------------
 subroutine IO_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  
  implicit none
 
@@ -1557,13 +1561,7 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
  case (400_pInt)
    msg = 'matrix inversion error'
  case (401_pInt)
-   msg = 'math_check: quat -> axisAngle -> quat failed'
+   msg = 'math_check failed'
- case (402_pInt)
-   msg = 'math_check: quat -> R -> quat failed'
- case (403_pInt)
-   msg = 'math_check: quat -> euler -> quat failed'
- case (404_pInt)
-   msg = 'math_check: R -> euler -> R failed'
  case (405_pInt)
    msg = 'I_TO_HALTON-error: an input base BASE is <= 1'
  case (406_pInt)
@@ -1587,12 +1585,14 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
  case (601_pInt)
    msg = 'Ping-Pong needed when using non-local plasticity'
  case (602_pInt)
-   msg = 'invalid element/IP/component (grain) selected for debug'
+   msg = 'invalid selection for debug'
 
 !-------------------------------------------------------------------------------------------------
 ! DAMASK_marc errors
  case (700_pInt)
    msg = 'invalid materialpoint result requested'
+ case (701_pInt)
+   msg = 'not supported input file format, use Marc 2016 or earlier'
 
 !-------------------------------------------------------------------------------------------------
 ! errors related to spectral solver

src/constitutive.f90

@@ -37,7 +37,11 @@ contains
 !> @brief allocates arrays pointing to array of the various constitutive modules
 !--------------------------------------------------------------------------------------------------
 subroutine constitutive_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal
  use debug, only: &

src/crystallite.f90

@@ -137,7 +137,11 @@ contains
 !> @brief allocates and initialize per grain variables
 !--------------------------------------------------------------------------------------------------
 subroutine crystallite_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_info, &
    debug_reset, &
@@ -3092,27 +3096,41 @@ logical function crystallite_stateJump(ipc,ip,el)
    c, &
    p, &
    mySource, &
+   myOffsetPlasticDeltaState, &
+   myOffsetSourceDeltaState, &
    mySizePlasticDeltaState, &
    mySizeSourceDeltaState
 
  c = phasememberAt(ipc,ip,el)
  p = phaseAt(ipc,ip,el)
+
  call constitutive_collectDeltaState(crystallite_Tstar_v(1:6,ipc,ip,el), crystallite_Fe(1:3,1:3,ipc,ip,el), ipc,ip,el)
+
+ myOffsetPlasticDeltaState = plasticState(p)%offsetDeltaState
  mySizePlasticDeltaState   = plasticState(p)%sizeDeltaState
- if( any(IEEE_is_NaN(plasticState(p)%deltaState(:,c)))) then                                       ! NaN occured in deltaState
+
+ if( any(IEEE_is_NaN(plasticState(p)%deltaState(1:mySizePlasticDeltaState,c)))) then                                       ! NaN occured in deltaState
    crystallite_stateJump = .false.
    return
  endif
- plasticState(p)%state(1:mySizePlasticDeltaState,c) = plasticState(p)%state(1:mySizePlasticDeltaState,c) + &
+
+ plasticState(p)%state(myOffsetPlasticDeltaState + 1_pInt                 : &
+                       myOffsetPlasticDeltaState + mySizePlasticDeltaState,c) = &
+ plasticState(p)%state(myOffsetPlasticDeltaState + 1_pInt                 : &
+                       myOffsetPlasticDeltaState + mySizePlasticDeltaState,c) + &
     plasticState(p)%deltaState(1:mySizePlasticDeltaState,c)
+
  do mySource = 1_pInt, phase_Nsources(p)
+   myOffsetSourceDeltaState = sourceState(p)%p(mySource)%offsetDeltaState
    mySizeSourceDeltaState   = sourceState(p)%p(mySource)%sizeDeltaState
-   if( any(IEEE_is_NaN(sourceState(p)%p(mySource)%deltaState(:,c)))) then                          ! NaN occured in deltaState
+   if (any(IEEE_is_NaN(sourceState(p)%p(mySource)%deltaState(1:mySizeSourceDeltaState,c)))) then   ! NaN occured in deltaState
      crystallite_stateJump = .false.
      return
    endif
-   sourceState(p)%p(mySource)%state(1:mySizeSourceDeltaState,c) = &
+   sourceState(p)%p(mySource)%state(myOffsetSourceDeltaState + 1_pInt                : &
-     sourceState(p)%p(mySource)%state(1:mySizeSourceDeltaState,c) + &
+                                    myOffsetSourceDeltaState + mySizeSourceDeltaState,c) = &
+   sourceState(p)%p(mySource)%state(myOffsetSourceDeltaState + 1_pInt                : &
+                                    myOffsetSourceDeltaState + mySizeSourceDeltaState,c) + &
      sourceState(p)%p(mySource)%deltaState(1:mySizeSourceDeltaState,c)
  enddo
 
@@ -3123,7 +3141,9 @@ logical function crystallite_stateJump(ipc,ip,el)
              .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then
    write(6,'(a,i8,1x,i2,1x,i3, /)') '<< CRYST >> update state at el ip ipc ',el,ip,ipc
    write(6,'(a,/,(12x,12(e12.5,1x)),/)') '<< CRYST >> deltaState', plasticState(p)%deltaState(1:mySizePlasticDeltaState,c)
-   write(6,'(a,/,(12x,12(e12.5,1x)),/)') '<< CRYST >> new state',  plasticState(p)%state     (1:mySizePlasticDeltaState,c)
+   write(6,'(a,/,(12x,12(e12.5,1x)),/)') '<< CRYST >> new state', &
+     plasticState(p)%state(myOffsetSourceDeltaState + 1_pInt                : &
+                           myOffsetSourceDeltaState + mySizeSourceDeltaState,c)
  endif
 #endif
 

src/damage_local.f90

@@ -41,7 +41,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine damage_local_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                         ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/damage_none.f90

@@ -16,7 +16,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine damage_none_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pInt 
  use IO, only: &

src/damage_nonlocal.f90

@@ -46,7 +46,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine damage_nonlocal_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/debug.f90

@@ -102,7 +102,11 @@ contains
 !> @brief reads in parameters from debug.config and allocates arrays
 !--------------------------------------------------------------------------------------------------
 subroutine debug_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use numerics, only: &
    nStress, &
    nState, &

src/homogenization.f90

@@ -71,7 +71,11 @@ contains
 !> @brief module initialization
 !--------------------------------------------------------------------------------------------------
 subroutine homogenization_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use math, only: &
    math_I3
  use debug, only: &
@@ -471,7 +475,7 @@ subroutine homogenization_init
  flush(6)
 
  if (debug_g < 1 .or. debug_g > homogenization_Ngrains(mesh_element(3,debug_e))) &
-   call IO_error(602_pInt,ext_msg='component (grain)')
+   call IO_error(602_pInt,ext_msg='component (grain)', el=debug_e, g=debug_g)
 
 end subroutine homogenization_init
 

src/homogenization_RGC.f90

@@ -72,7 +72,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine homogenization_RGC_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt 

src/homogenization_isostrain.f90

@@ -49,7 +49,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine homogenization_isostrain_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal
  use debug, only: &

src/homogenization_none.f90

@@ -18,7 +18,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine homogenization_none_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt 

src/hydrogenflux_cahnhilliard.f90

@@ -51,7 +51,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine hydrogenflux_cahnhilliard_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/hydrogenflux_isoconc.f90

@@ -16,7 +16,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine hydrogenflux_isoconc_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt 

src/kinematics_cleavage_opening.f90

@@ -51,7 +51,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_cleavage_opening_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/kinematics_hydrogen_strain.f90

@@ -41,7 +41,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_hydrogen_strain_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/kinematics_slipplane_opening.f90

@@ -51,7 +51,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_slipplane_opening_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/kinematics_thermal_expansion.f90

@@ -41,7 +41,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_thermal_expansion_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/kinematics_vacancy_strain.f90

@@ -41,7 +41,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_vacancy_strain_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/lattice.f90

@@ -1243,7 +1243,11 @@ contains
 !> @brief Module initialization
 !--------------------------------------------------------------------------------------------------
 subroutine lattice_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_open_file,&
    IO_open_jobFile_stat, &

src/material.f90

@@ -367,7 +367,11 @@ contains
 !> material.config
 !--------------------------------------------------------------------------------------------------
 subroutine material_init()
- use, intrinsic :: iso_fortran_env                             ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_error, &
    IO_open_file, &

src/math.f90

@@ -3,7 +3,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Christoph Kords, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief Mathematical library, including random number generation and tensor represenations
+!> @brief Mathematical library, including random number generation and tensor representations
 !--------------------------------------------------------------------------------------------------
 module math
  use prec, only: &
@@ -172,23 +172,21 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine math_init
 
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
- use prec,     only: tol_math_check
+ use, intrinsic :: iso_fortran_env, only: &
- use numerics, only: &
+   compiler_version, &
-   fixedSeed
+   compiler_options
- use IO,       only: IO_error, IO_timeStamp
+#endif
+ use numerics, only: fixedSeed
+ use IO,       only: IO_timeStamp
 
  implicit none
  integer(pInt) :: i
- real(pReal), dimension(3,3) :: R,R2
+ real(pReal), dimension(4) ::   randTest
- real(pReal), dimension(3) ::   Eulers,v
- real(pReal), dimension(4) ::   q,q2,axisangle,randTest
 ! the following variables are system dependend and shound NOT be pInt
  integer :: randSize                                                                                ! gfortran requires a variable length to compile
  integer, dimension(:), allocatable :: randInit                                                     ! if recalculations of former randomness (with given seed) is necessary
                                                                                                     ! comment the first random_seed call out, set randSize to 1, and use ifort
- character(len=64) :: error_msg
-
  write(6,'(/,a)')   ' <<<+-  math init  -+>>>'
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
@@ -211,7 +209,7 @@ subroutine math_init
  enddo
 
  write(6,'(a,I2)') ' size  of random seed:    ', randSize
- do i =1, randSize
+ do i = 1_pInt,randSize
    write(6,'(a,I2,I14)') ' value of random seed:    ', i, randInit(i)
  enddo
  write(6,'(a,4(/,26x,f17.14),/)') ' start of random sequence: ', randTest
@@ -221,6 +219,25 @@ subroutine math_init
  call halton_seed_set(int(randInit(1), pInt))
  call halton_ndim_set(3_pInt)
 
+ call math_check()
+
+end subroutine math_init
+ 
+!--------------------------------------------------------------------------------------------------
+!> @brief check correctness of (some) math functions
+!--------------------------------------------------------------------------------------------------
+subroutine math_check
+
+ use prec,     only: tol_math_check
+ use IO,       only: IO_error
+
+ implicit none
+ character(len=64) :: error_msg
+
+ real(pReal), dimension(3,3) :: R,R2
+ real(pReal), dimension(3) ::   Eulers,v
+ real(pReal), dimension(4) ::   q,q2,axisangle
+
  ! --- check rotation dictionary ---
 
  q = math_qRand()          ! random quaternion
@@ -230,7 +247,8 @@ subroutine math_init
  q2 = math_axisAngleToQ(axisangle(1:3),axisangle(4))
  if ( any(abs( q-q2) > tol_math_check) .and. &
       any(abs(-q-q2) > tol_math_check) ) then
-   write (error_msg, '(a,e14.6)' ) 'maximum deviation ',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
+   write (error_msg, '(a,e14.6)' ) &
+          'quat -> axisAngle -> quat maximum deviation ',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
    call IO_error(401_pInt,ext_msg=error_msg)
  endif
 
@@ -239,8 +257,9 @@ subroutine math_init
  q2 = math_RtoQ(R)
  if ( any(abs( q-q2) > tol_math_check) .and. &
       any(abs(-q-q2) > tol_math_check) ) then
-   write (error_msg, '(a,e14.6)' ) 'maximum deviation ',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
+   write (error_msg, '(a,e14.6)' ) &
-   call IO_error(402_pInt,ext_msg=error_msg)
+          'quat -> R -> quat maximum deviation ',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
+   call IO_error(401_pInt,ext_msg=error_msg)
  endif
 
  ! +++ q -> euler -> q  +++
@@ -248,28 +267,46 @@ subroutine math_init
  q2 = math_EulerToQ(Eulers)
  if ( any(abs( q-q2) > tol_math_check) .and. &
       any(abs(-q-q2) > tol_math_check) ) then
-   write (error_msg, '(a,e14.6)' ) 'maximum deviation ',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
+   write (error_msg, '(a,e14.6)' ) &
-   call IO_error(403_pInt,ext_msg=error_msg)
+          'quat -> euler -> quat maximum deviation ',min(maxval(abs( q-q2)),maxval(abs(-q-q2)))
+   call IO_error(401_pInt,ext_msg=error_msg)
  endif
 
  ! +++ R -> euler -> R  +++
  Eulers = math_RtoEuler(R)
  R2 = math_EulerToR(Eulers)
  if ( any(abs( R-R2) > tol_math_check) ) then
-   write (error_msg, '(a,e14.6)' ) 'maximum deviation ',maxval(abs( R-R2))
+   write (error_msg, '(a,e14.6)' ) &
-   call IO_error(404_pInt,ext_msg=error_msg)
+          'R -> euler -> R maximum deviation ',maxval(abs( R-R2))
+   call IO_error(401_pInt,ext_msg=error_msg)
  endif
 
  ! +++ check rotation sense of q and R +++
- q = math_qRand()          ! random quaternion
  call halton(3_pInt,v)     ! random vector
  R = math_qToR(q)
  if (any(abs(math_mul33x3(R,v) - math_qRot(q,v)) > tol_math_check)) then
-   write(6,'(a,4(f8.3,1x))') 'q',q
+   write (error_msg, '(a)' ) 'R(q)*v has different sense than q*v'
-   call IO_error(409_pInt)
+   call IO_error(401_pInt,ext_msg=error_msg)
  endif
 
-end subroutine math_init
+ ! +++ check vector expansion +++
+ if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal,3.0_pReal,3.0_pReal,3.0_pReal] - &
+             math_expand([1.0_pReal,2.0_pReal,3.0_pReal],[1_pInt,2_pInt,3_pInt,0_pInt])) > tol_math_check)) then
+   write (error_msg, '(a)' ) 'math_expand [1,2,3] by [1,2,3,0] => [1,2,2,3,3,3]'
+   call IO_error(401_pInt,ext_msg=error_msg)
+ endif
+ if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal] - &
+             math_expand([1.0_pReal,2.0_pReal,3.0_pReal],[1_pInt,2_pInt])) > tol_math_check)) then
+   write (error_msg, '(a)' ) 'math_expand [1,2,3] by [1,2] => [1,2,2]'
+   call IO_error(401_pInt,ext_msg=error_msg)
+ endif
+ if (any(abs([1.0_pReal,2.0_pReal,2.0_pReal,1.0_pReal,1.0_pReal,1.0_pReal] - &
+             math_expand([1.0_pReal,2.0_pReal],[1_pInt,2_pInt,3_pInt])) > tol_math_check)) then
+   write (error_msg, '(a)' ) 'math_expand [1,2] by [1,2,3] => [1,2,2,1,1,1]'
+   call IO_error(401_pInt,ext_msg=error_msg)
+ endif
+ 
+end subroutine math_check
  
 
 !--------------------------------------------------------------------------------------------------
@@ -334,6 +371,26 @@ recursive subroutine math_qsort(a, istart, iend)
 end subroutine math_qsort
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief vector expansion
+!> @details takes a set of numbers (a,b,c,...) and corresponding multiples (x,y,z,...)
+!> to return a vector of x times a, y times b, z times c, ... 
+!--------------------------------------------------------------------------------------------------
+pure function math_expand(what,how)
+
+ implicit none
+ real(pReal),   dimension(:), intent(in) :: what
+ integer(pInt), dimension(:), intent(in) :: how
+ real(pReal), dimension(sum(how)) ::  math_expand
+ integer(pInt) :: i
+
+ do i = 1_pInt, size(how)
+   math_expand(sum(how(1:i-1))+1:sum(how(1:i))) = what(mod(i-1_pInt,size(what))+1_pInt)
+ enddo
+
+end function math_expand
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief range of integers starting at one
 !--------------------------------------------------------------------------------------------------
@@ -648,22 +705,20 @@ end function math_mul66x6
 pure function math_exp33(A,n)
 
  implicit none
- integer(pInt) :: i,order
+ integer(pInt) :: i
  integer(pInt), intent(in), optional :: n
  real(pReal), dimension(3,3), intent(in) :: A
  real(pReal), dimension(3,3) :: B, math_exp33
- real(pReal) :: invfac
+ real(pReal) :: invFac
-
- order = merge(n,5_pInt,present(n))
 
  B = math_I3                                                                                        ! init
- invfac = 1.0_pReal                                                                                 ! 0!
+ invFac = 1.0_pReal                                                                                 ! 0!
  math_exp33 = B                                                                                     ! A^0 = eye2
 
- do i = 1_pInt,n
+ do i = 1_pInt, merge(n,5_pInt,present(n))
-   invfac = invfac/real(i,pReal)                                                                    ! invfac = 1/i!
+   invFac = invFac/real(i,pReal)                                                                    ! invfac = 1/i!
    B = math_mul33x33(B,A)
-   math_exp33 = math_exp33 + invfac*B                                                               ! exp = SUM (A^i)/i!
+   math_exp33 = math_exp33 + invFac*B                                                               ! exp = SUM (A^i)/i!
  enddo
 
 end function math_exp33
@@ -972,7 +1027,7 @@ real(pReal) pure function math_detSym33(m)
  real(pReal), dimension(3,3), intent(in) :: m
  
   math_detSym33 = -(m(1,1)*m(2,3)**2_pInt + m(2,2)*m(1,3)**2_pInt + m(3,3)*m(1,2)**2_pInt) &
-                  + m(1,1)*m(2,2)*m(3,3)  - 2.0_pReal * m(1,2)*m(1,3)*m(2,3)
+                  + m(1,1)*m(2,2)*m(3,3)  + 2.0_pReal * m(1,2)*m(1,3)*m(2,3)
 
 end function  math_detSym33
 
@@ -1970,6 +2025,7 @@ subroutine math_eigenValuesVectorsSym33(m,values,vectors)
 
 ! Calculate third eigenvector according to  v[2] = v[0] x v[1]
  vectors(1:3,3) = math_crossproduct(vectors(1:3,1),vectors(1:3,2))
+
 end subroutine math_eigenValuesVectorsSym33
 
 
@@ -2145,6 +2201,7 @@ function math_eigenvaluesSym33(m)
                           cos((phi+4.0_pReal*PI)/3.0_pReal) &
                          ] + invariants(1)/3.0_pReal
  endif
+
 end function math_eigenvaluesSym33
 
 

src/mesh.f90

@@ -472,7 +472,11 @@ contains
 !! Order and routines strongly depend on type of solver
 !--------------------------------------------------------------------------------------------------
 subroutine mesh_init(ip,el)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use DAMASK_interface
  use IO, only: &
 #ifdef Abaqus
@@ -706,7 +710,6 @@ integer(pInt) function mesh_FEasCP(what,myID)
    mesh_FEasCP = lookupMap(2_pInt,upper)
    return
  endif
- ! this might be the reason for the heap problems
  binarySearch: do while (upper-lower > 1_pInt)
    center = (lower+upper)/2_pInt
    if (lookupMap(1_pInt,center) < myID) then
@@ -1692,13 +1695,15 @@ subroutine mesh_marc_count_cpElements(fileUnit)
  use IO,   only: IO_lc, &
                  IO_stringValue, &
                  IO_stringPos, &
-                 IO_countContinuousIntValues
+                 IO_countContinuousIntValues, &
+                 IO_error, &
+                 IO_intValue
                  
  implicit none
  integer(pInt), intent(in) :: fileUnit
  
  integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: i
+ integer(pInt) :: i, version
  character(len=300):: line
 
  mesh_NcpElems = 0_pInt
@@ -1709,15 +1714,26 @@ subroutine mesh_marc_count_cpElements(fileUnit)
  do 
    read (fileUnit,610,END=620) line
    chunkPos = IO_stringPos(line)
-
+   if ( IO_lc(IO_stringValue(line,chunkPos,1_pInt)) == 'version') then
+     version = IO_intValue(line,chunkPos,2_pInt)
+     if (version < 13) then                                                                             ! Marc 2016 or earlier
+       rewind(fileUnit)
+       do 
+         read (fileUnit,610,END=620) line
+         chunkPos = IO_stringPos(line)
          if ( IO_lc(IO_stringValue(line,chunkPos,1_pInt)) == 'hypoelastic') then
            do i=1_pInt,3_pInt+hypoelasticTableStyle  ! Skip 3 or 4 lines
              read (fileUnit,610,END=620) line
            enddo
-       mesh_NcpElems = mesh_NcpElems + IO_countContinuousIntValues(fileUnit)                        ! why not simply mesh_NcpElems = IO_countContinuousIntValues(fileUnit)?
+           mesh_NcpElems = mesh_NcpElems + IO_countContinuousIntValues(fileUnit)                        ! why not simply mesh_NcpElems = IO_countContinuousIntValues(fileUnit)? keyword hypoelastic might appear several times
            exit
          endif
        enddo
+     else                                                                                                  ! Marc2017 and later
+       call IO_error(error_ID=701_pInt)
+     end if
+   end if
+ enddo     
 
 620 end subroutine mesh_marc_count_cpElements
 

src/numerics.f90

@@ -198,7 +198,11 @@ contains
 ! a sanity check
 !--------------------------------------------------------------------------------------------------
 subroutine numerics_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_error, &

src/plastic_disloUCLA.f90

@@ -119,7 +119,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_disloUCLA_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/plastic_dislotwin.f90

@@ -198,7 +198,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_dislotwin_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    dEq0, &
    dNeq0, &

src/plastic_isotropic.f90

@@ -60,15 +60,18 @@ module plastic_isotropic
      flowstress, &
      accumulatedShear
  end type
+
  type, private :: tIsotropicAbsTol                                                                  !< internal alias for abs tolerance in state
    real(pReal), pointer :: &                                                                        ! scalars along NipcMyInstance
      flowstress, &
      accumulatedShear
  end type
+
  type(tIsotropicState), allocatable, dimension(:), private :: &                                       !< state aliases per instance
    state, &
    state0, &
    dotState
+
  type(tIsotropicAbsTol), allocatable, dimension(:), private :: &                                       !< state aliases per instance
    stateAbsTol
 
@@ -87,7 +90,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_isotropic_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level, &
    debug_constitutive, &
@@ -293,9 +300,9 @@ subroutine plastic_isotropic_init(fileUnit)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-     sizeState    = 2_pInt                                                                           ! flowstress, accumulated_shear
+     sizeDotState   = 2_pInt                                                                         ! flowstress, accumulated_shear
-     sizeDotState = sizeState                                                                        ! both evolve
      sizeDeltaState = 0_pInt                                                                         ! no sudden jumps in state
+     sizeState      = sizeDotState + sizeDeltaState
      plasticState(phase)%sizeState = sizeState
      plasticState(phase)%sizeDotState = sizeDotState
      plasticState(phase)%sizeDeltaState = sizeDeltaState

src/plastic_none.f90

@@ -26,7 +26,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_none_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level, &
    debug_constitutive, &

src/plastic_phenoplus.f90

@@ -111,7 +111,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_phenoplus_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    dEq0
  use debug, only: &

src/plastic_phenopowerlaw.f90

@@ -123,7 +123,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_phenopowerlaw_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    dEq0
  use debug, only: &

src/plastic_titanmod.f90

@@ -184,7 +184,11 @@ module plastic_titanmod
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_titanmod_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                        ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/porosity_none.f90

@@ -16,7 +16,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine porosity_none_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt 

src/porosity_phasefield.f90

@@ -48,7 +48,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine porosity_phasefield_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &