Merge branch 'development' into 42-new-coding-style-for-homogenization-NEW

.gitlab-ci.yml

@@ -7,7 +7,7 @@ stages:
   - compilePETScGNU
   - prepareSpectral
   - spectral
-  - compileMarc2017
+  - compileMarc2018_1
   - marc
   - compileAbaqus2017
   - example
@@ -73,10 +73,13 @@ variables:
   PETSc_MPICH_GNU:                 "$PETSc3_10_0MPICH3_2GNU7_3"
   # ++++++++++++ FEM +++++++++++++++++++++++++++++++++++++++++++++++++++
   Abaqus2017:                      "FEM/Abaqus/2017"
+  MSC2018_1:                       "FEM/MSC/2018.1"
   MSC2017:                         "FEM/MSC/2017"
   # ------------ Defaults ----------------------------------------------
   Abaqus:                          "$Abaqus2017"
-  MSC:                             "$MSC2017"
+  MSC:                             "$MSC2018_1"
+  IntelMarc:                       "$IntelCompiler17_0"
+  IntelAbaqus:                     "$IntelCompiler16_4"
   # ++++++++++++ Documentation +++++++++++++++++++++++++++++++++++++++++
   Doxygen1_8_13:                   "Documentation/Doxygen/1.8.13"
   # ------------ Defaults ----------------------------------------------
@@ -148,13 +151,20 @@ Spectral_geometryPacking:
     - release
 
 ###################################################################################################
-Post_General:
+Post_AverageDown:
   stage: postprocessing
-  script: PostProcessing/test.py
+  script: averageDown/test.py
   except:
     - master
     - release
 
+#Post_General:
+#  stage: postprocessing
+#  script: PostProcessing/test.py
+#  except:
+#    - master
+#    - release
+
 Post_GeometryReconstruction:
   stage: postprocessing
   script: Spectral_geometryReconstruction/test.py
@@ -190,6 +200,13 @@ Post_ParaviewRelated:
     - master
     - release
 
+Post_OrientationConversion:
+  stage: postprocessing
+  script: OrientationConversion/test.py
+  except:
+    - master
+    - release
+
 ###################################################################################################
 Compile_Spectral_Intel:
   stage: compilePETScIntel
@@ -240,6 +257,13 @@ Compile_Intel_Prepare:
     - release
 
 ###################################################################################################
+Thermal:
+  stage: spectral
+  script: Thermal/test.py
+  except:
+    - master
+    - release
+
 Spectral_PackedGeometry:
   stage: spectral
   script: Spectral_PackedGeometry/test.py
@@ -340,36 +364,30 @@ Phenopowerlaw_singleSlip:
     - master
     - release
 
-HybridIA:
+#TextureComponents:
-  stage: spectral
+#  stage: spectral
-  script: HybridIA/test.py
+#  script: TextureComponents/test.py
-  except:
+#  except:
-    - master
+#    - master
-    - release
+#    - release
-
-TextureComponents:
-  stage: spectral
-  script: TextureComponents/test.py
-  except:
-    - master
-    - release
 
 
 ###################################################################################################
-Marc_compileIfort2017:
+Marc_compileIfort2018_1:
-  stage: compileMarc2017
+  stage: compileMarc2018_1
   script:
-    - module load $IntelCompiler16_4 $MSC2017
+    - module load $IntelCompiler17_0 $MSC2018_1
-    - Marc_compileIfort/test.py -m 2017
+    - Marc_compileIfort/test.py -m 2018.1
   except:
     - master
     - release
 
+
 ###################################################################################################
 Hex_elastic:
   stage: marc
   script:
-    - module load $IntelCompiler16_4 $MSC
+    - module load $IntelMarc $MSC
     - Hex_elastic/test.py
   except:
     - master
@@ -378,7 +396,7 @@ Hex_elastic:
 CubicFCC_elastic:
   stage: marc
   script:
-    - module load $IntelCompiler16_4 $MSC
+    - module load $IntelMarc $MSC
     - CubicFCC_elastic/test.py
   except:
     - master
@@ -387,7 +405,7 @@ CubicFCC_elastic:
 CubicBCC_elastic:
   stage: marc
   script:
-    - module load $IntelCompiler16_4 $MSC
+    - module load $IntelMarc $MSC
     - CubicBCC_elastic/test.py
   except:
     - master
@@ -396,7 +414,7 @@ CubicBCC_elastic:
 J2_plasticBehavior:
   stage: marc
   script:
-    - module load $IntelCompiler16_4 $MSC
+    - module load $IntelMarc $MSC
     - J2_plasticBehavior/test.py
   except:
     - master
@@ -419,14 +437,6 @@ SpectralExample:
   only:
     - development
 
-AbaqusExample:
-  stage: example
-  script:
-    - module load $IntelCompiler16_4 $Abaqus
-    - Abaqus_example/test.py
-  only:
-    - development
-
 ###################################################################################################
 SpectralRuntime:
   stage: performance

CMakeLists.txt

@@ -47,7 +47,7 @@ linker:
 
 # CMake will execute each target in the ${petsc_config_makefile}
 # to acquire corresponding PETSc Variables.
-find_program (MAKE_EXECUTABLE NAMES make gmake)
+find_program (MAKE_EXECUTABLE NAMES gmake make)
 # Find the PETSc includes directory settings
 execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "includes"
                  RESULT_VARIABLE PETSC_INCLUDES_RETURN
@@ -280,7 +280,7 @@ if (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
   #   ... for uninitialized variables.
   set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
   #   ... initializes stack local variables to an unusual value to aid error detection
-  set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all0")
+  set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
   #   ... capture all floating-point exceptions, sets -ftz automatically
 
   set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")

CONFIG

@@ -6,6 +6,8 @@ set DAMASK_BIN            = ${DAMASK_ROOT}/bin
 set DAMASK_NUM_THREADS    = 4
 
 set MSC_ROOT              = /opt/msc
-set MARC_VERSION          = 2017
+set MARC_VERSION          = 2018.1
 
-set ABAQUS_VERSION        = 2018.1
+set ABAQUS_VERSION        = 2017
+
+set DAMASK_HDF5           = OFF

DAMASK_prerequisites.sh

@@ -78,8 +78,8 @@ echo PETSC_DIR: $PETSC_DIR
 ls $PETSC_DIR/lib
 
 firstLevel "Python"
-DEFAULT_PYTHON=python2.7
+DEFAULT_PYTHON=python3
-for executable in python python2 python3 python2.7; do
+for executable in python python3; do
   getDetails $executable '--version'
 done
 secondLevel "Details on $DEFAULT_PYTHON:"
@@ -119,6 +119,9 @@ for executable in mpirun mpiexec; do
   getDetails $executable '--version'
 done
 
+firstLevel "CMake"
+getDetails cmake --version
+
 firstLevel "Abaqus"
 cd installation/mods_Abaqus                                                                         # to have the right environment file
 for executable in abaqus abq2017 abq2018; do

PRIVATE

@@ -1 +1 @@
-Subproject commit cd714a6a3d36d071d7a4e8676959964d88076dcf
+Subproject commit 58137906b84b6cf0e273dfdde623a2986d03f98e

VERSION

@@ -1 +1 @@
-v2.0.2-872-g12b24227
+v2.0.2-1137-g4dd064a2

env/DAMASK.csh

@@ -7,6 +7,11 @@ set DAMASK_ROOT=`python -c "import os,sys; print(os.path.realpath(os.path.expand
 
 source $DAMASK_ROOT/CONFIG
 
+# add BRANCH if DAMASK_ROOT is a git repository
+cd $DAMASK_ROOT >/dev/null
+set BRANCH = `git branch 2>/dev/null| grep -E '^\* ')`
+cd - >/dev/null
+
 # if DAMASK_BIN is present
 if ( $?DAMASK_BIN) then
   set path = ($DAMASK_BIN $path)
@@ -41,10 +46,9 @@ if ( $?prompt ) then
   echo https://damask.mpie.de
   echo
   echo Using environment with ...
-  echo "DAMASK             $DAMASK_ROOT"
+  echo "DAMASK             $DAMASK_ROOT $BRANCH"
   echo "Spectral Solver    $SOLVER" 
   echo "Post Processing    $PROCESSING"
-  echo "Multithreading     DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
   if ( $?PETSC_DIR) then
     echo "PETSc location     $PETSC_DIR"
   endif
@@ -52,8 +56,10 @@ if ( $?prompt ) then
     echo "MSC.Marc/Mentat    $MSC_ROOT"
   endif
   echo
+  echo "Multithreading     DAMASK_NUM_THREADS=$DAMASK_NUM_THREADS"
   echo `limit datasize`
   echo `limit stacksize`
+  echo
 endif
 
 setenv DAMASK_NUM_THREADS $DAMASK_NUM_THREADS

env/DAMASK.sh

@@ -30,6 +30,9 @@ set() {
 source $DAMASK_ROOT/CONFIG
 unset -f set
 
+# add BRANCH if DAMASK_ROOT is a git repository
+cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
+
 # add DAMASK_BIN if present
 [ "x$DAMASK_BIN" != "x" ] && PATH=$DAMASK_BIN:$PATH
 
@@ -59,7 +62,7 @@ if [ ! -z "$PS1" ]; then
   echo https://damask.mpie.de
   echo
   echo Using environment with ...
-  echo "DAMASK             $DAMASK_ROOT"
+  echo "DAMASK             $DAMASK_ROOT $BRANCH"
   echo "Spectral Solver    $SOLVER" 
   echo "Post Processing    $PROCESSING"
   if [ "x$PETSC_DIR"   != "x" ]; then
@@ -88,12 +91,13 @@ if [ ! -z "$PS1" ]; then
            size=$(( 1024*$(ulimit -s) )); \
            print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
            ['bytes','KiB','MiB','GiB','TiB','EiB','ZiB'][int(math.log(size,2) / 10) if size else 0]))")
+  echo
 fi
 
 export DAMASK_NUM_THREADS
 export PYTHONPATH=$DAMASK_ROOT/lib:$PYTHONPATH
 
-for var in BASE STAT SOLVER PROCESSING FREE DAMASK_BIN; do
+for var in BASE STAT SOLVER PROCESSING FREE DAMASK_BIN BRANCH; do
   unset "${var}"
 done
 for var in DAMASK MSC; do

env/DAMASK.zsh

@@ -21,16 +21,19 @@ set() {
 source $DAMASK_ROOT/CONFIG
 unset -f set
 
+# add BRANCH if DAMASK_ROOT is a git repository
+cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd - >/dev/null
+
 # add DAMASK_BIN if present
-[ "x$DAMASK_BIN != x" ] && PATH=$DAMASK_BIN:$PATH
+[[ "x$DAMASK_BIN" != "x" ]] && PATH=$DAMASK_BIN:$PATH
 
 SOLVER=$(which DAMASK_spectral || true 2>/dev/null)
-[ "x$SOLVER" = "x" ] && SOLVER=$(blink 'Not found!')
+[[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')
 
 PROCESSING=$(which postResults || true 2>/dev/null)
-[ "x$PROCESSING" = "x" ] && PROCESSING=$(blink 'Not found!')
+[[ "x$PROCESSING" == "x" ]] && PROCESSING=$(blink '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
@@ -50,16 +53,16 @@ if [ ! -z "$PS1" ]; then
   echo https://damask.mpie.de
   echo
   echo "Using environment with ..."
-  echo "DAMASK             $DAMASK_ROOT"
+  echo "DAMASK             $DAMASK_ROOT $BRANCH"
   echo "Spectral Solver    $SOLVER" 
   echo "Post Processing    $PROCESSING"
-  if [ "x$PETSC_DIR"   != "x" ]; then
+  if [ "x$PETSC_DIR" != "x" ]; then
     echo -n "PETSc location     "
     [ -d $PETSC_DIR ] && echo $PETSC_DIR || blink $PETSC_DIR
     [[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \
     || echo "               ~~> "$(canonicalPath "$PETSC_DIR")
   fi
-  [[ "x$PETSC_ARCH"  == "x" ]] \
+  [[ "x$PETSC_ARCH" == "x" ]] \
   || echo "PETSc architecture $PETSC_ARCH"
   echo -n "MSC.Marc/Mentat    "
   [ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
@@ -81,12 +84,13 @@ if [ ! -z "$PS1" ]; then
            size=$(( 1024*$(ulimit -s) )); \
            print('{:.4g} {}'.format(size / (1 << ((int(math.log(size,2) / 10) if size else 0) * 10)), \
            ['bytes','KiB','MiB','GiB','TiB','EiB','ZiB'][int(math.log(size,2) / 10) if size else 0]))")
+  echo
 fi
 
 export DAMASK_NUM_THREADS
 export PYTHONPATH=$DAMASK_ROOT/lib:$PYTHONPATH
 
-for var in BASE STAT SOLVER PROCESSING FREE DAMASK_BIN; do
+for var in BASE STAT SOLVER PROCESSING FREE DAMASK_BIN BRANCH; do
   unset "${var}"
 done
 for var in DAMASK MSC; do

examples/AbaqusStandard/SX_PX_compression.jnl

@@ -1,23 +0,0 @@
-# Save by m.diehl on 2017_12_06-18.38.26; build 2017 2016_09_27-23.54.59 126836
-from abaqus import *
-upgradeMdb(
-    '/nethome/storage/raid4/m.diehl/DAMASK/examples/AbaqusStandard/SX_PX_compression-6.9-1.cae'
-    , 
-    '/nethome/storage/raid4/m.diehl/DAMASK/examples/AbaqusStandard/SX_PX_compression.cae')
-# Save by m.diehl on 2017_12_06-18.38.26; build 2017 2016_09_27-23.54.59 126836
-from part import *
-from material import *
-from section import *
-from assembly import *
-from step import *
-from interaction import *
-from load import *
-from mesh import *
-from optimization import *
-from job import *
-from sketch import *
-from visualization import *
-from connectorBehavior import *
-mdb.jobs['Job_sx-px'].setValues(description='compression', userSubroutine=
-    '$HOME/DAMASK/src/DAMASK_abaqus_std.f')
-# Save by m.diehl on 2017_12_06-18.39.44; build 2017 2016_09_27-23.54.59 126836

examples/AbaqusStandard/material.config

@@ -1,93 +0,0 @@
-#-------------------#
-<homogenization>
-#-------------------#
-
-[dummy]
-mech	none
-
-[poly]
-mech	isostrain
-Nconstituents	10
-
-
-
-#-------------------#
-<microstructure>
-#-------------------#
-
-
-[Aluminum_001]
-crystallite	1
-(constituent)	phase 1	texture	1	fraction	1.0
-
-[Aluminum_10]
-crystallite	1
-(constituent)	phase 1	texture	2	fraction	1.0
-
-#-------------------#
-<crystallite>
-#-------------------#
-
-[orientation]
-(output) eulerangles
-(output) grainrotation  # deviation from initial orientation as axis (1-3) and angle in degree (4)
-
-#-------------------#
-<phase>
-#-------------------#
-
-
-[Aluminum_phenopowerlaw]
-# slip only
-elasticity              hooke
-plasticity              phenopowerlaw
-
-(output)                resistance_slip
-(output)                shearrate_slip
-(output)                resolvedstress_slip
-(output)                totalshear
-(output)                resistance_twin
-(output)                shearrate_twin
-(output)                resolvedstress_twin
-(output)                totalvolfrac
-
-lattice_structure       fcc
-Nslip                   12
-Ntwin                    0
-
-c11                     106.75e9
-c12                     60.41e9
-c44                     28.34e9
-
-gdot0_slip              0.001
-n_slip                  20
-tau0_slip                 31e6                # per family
-tausat_slip               63e6               # per family
-a_slip                 2.25
-gdot0_twin              0.001
-n_twin                  20
-tau0_twin                 31e6               # per family
-s_pr                    0                        # push-up factor for slip saturation due to twinning
-twin_b                  0
-twin_c                  0
-twin_d                  0
-twin_e                  0
-h0_slipslip             75e6
-h0_sliptwin             0
-h0_twinslip             0
-h0_twintwin             0
-interaction_slipslip    1 1 1.4 1.4 1.4 1.4
-interaction_sliptwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
-interaction_twinslip    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
-interaction_twintwin    1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 
-atol_resistance         1
-
-
-#-------------------#
-<texture>
-#-------------------#
-
-[001]
-(gauss)		phi1	0.000	Phi	45.000	phi2	0.000	scatter	0.000	fraction	1.000
-
-[random]

examples/AbaqusStandard/numerics.config

@@ -1 +0,0 @@
-fixed_seed 1697667030

examples/ConfigFiles/Phase_Phenopowerlaw_Aluminum.config

@@ -6,7 +6,6 @@ plasticity              phenopowerlaw
 (output)                shearrate_slip
 (output)                resolvedstress_slip
 (output)                accumulated_shear_slip
-(output)                totalshear
 
 lattice_structure       fcc
 Nslip                   12                # per family

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Ferrite.config

@@ -19,4 +19,3 @@ tausat_slip             222.e6 412.7e6          # per family, optimization long
 h0_slipslip             1000.0e6
 interaction_slipslip    1 1 1.4 1.4 1.4 1.4
 w0_slip                 2.0
-(output) totalshear

examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.config

@@ -19,4 +19,3 @@ tausat_slip             872.9e6  971.2e6        # per family
 h0_slipslip             563.0e9
 interaction_slipslip    1 1 1.4 1.4 1.4 1.4
 a_slip                 2.0
-(output) totalshear

examples/ConfigFiles/Phase_Phenopowerlaw_Gold.config

@@ -14,11 +14,9 @@ plasticity              phenopowerlaw
 (output)                resistance_slip
 (output)                shearrate_slip
 (output)                resolvedstress_slip
-(output)                totalshear
 (output)                resistance_twin
 (output)                shearrate_twin
 (output)                resolvedstress_twin
-(output)                totalvolfrac_twin
 
 lattice_structure       fcc
 Nslip                   12              # per family

examples/ConfigFiles/Phase_Phenopowerlaw_Magnesium.config

@@ -9,11 +9,9 @@ elasticity            hooke
 (output)                resistance_slip
 (output)                shearrate_slip
 (output)                resolvedstress_slip
-(output)                totalshear
 (output)                resistance_twin
 (output)                shearrate_twin
 (output)                resolvedstress_twin
-(output)                totalvolfrac_twin
 
 lattice_structure       hex
 covera_ratio            1.62350                          # from Tromans 2011, Elastic Anisotropy of HCP Metal Crystals and Polycrystals

examples/ConfigFiles/Phase_Phenopowerlaw_cpTi-alpha.config

@@ -5,11 +5,9 @@ elasticity	hooke
 # (output)                resistance_slip
 # (output)                shearrate_slip
 # (output)                resolvedstress_slip
-# (output)                totalshear
 # (output)                resistance_twin
 # (output)                shearrate_twin
 # (output)                resolvedstress_twin
-# (output)                totalvolfrac_twin
 
 lattice_structure	hex
 covera_ratio	1.587

examples/ConfigFiles/Phase_Phenopowerlaw_multiField.config

@@ -6,12 +6,10 @@ plasticity              phenopowerlaw
 (output)                shearrate_slip
 (output)                resolvedstress_slip
 (output)                accumulated_shear_slip
-(output)                totalshear
 (output)                resistance_twin
 (output)                shearrate_twin
 (output)                resolvedstress_twin
 (output)                accumulated_shear_twin
-(output)                totalvolfrac_twin
 
 lattice_structure       fcc
 Nslip                   12                # per family

installation/mods_MarcMentat/2016/Marc_tools/comp_damask_hmp

@@ -1,52 +0,0 @@
-#!/bin/ksh
-# 1st arg: $DIR
-# 2nd arg: $DIRJOB
-# 3rd arg: $user
-# 4th arg: $program
-DIR=$1
-user=$3
-program=$4
-usernoext=$user
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
-
-# add BLAS options for linking
-  BLAS="%BLAS%"
-
-. $DIR/tools/include
-DIRJOB=$2
-cd $DIRJOB
-echo "Compiling and linking user subroutine $user on host `hostname`"
-echo "program: $program"
-        $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/2016/Marc_tools/comp_damask_lmp

@@ -1,52 +0,0 @@
-#!/bin/ksh
-# 1st arg: $DIR
-# 2nd arg: $DIRJOB
-# 3rd arg: $user
-# 4th arg: $program
-DIR=$1
-user=$3
-program=$4
-usernoext=$user
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
-
-# add BLAS options for linking
-  BLAS="%BLAS%"
-
-. $DIR/tools/include
-DIRJOB=$2
-cd $DIRJOB
-echo "Compiling and linking user subroutine $user on host `hostname`"
-echo "program: $program"
-        $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/2016/Marc_tools/comp_damask_mp

@@ -1,52 +0,0 @@
-#!/bin/ksh
-# 1st arg: $DIR
-# 2nd arg: $DIRJOB
-# 3rd arg: $user
-# 4th arg: $program
-DIR=$1
-user=$3
-program=$4
-usernoext=$user
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
-
-# add BLAS options for linking
-  BLAS="%BLAS%"
-
-. $DIR/tools/include
-DIRJOB=$2
-cd $DIRJOB
-echo "Compiling and linking user subroutine $user on host `hostname`"
-echo "program: $program"
-        $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/2016/Marc_tools/comp_user.original

@@ -1,41 +0,0 @@
-#!/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/2016/Marc_tools/include_linux64

@@ -1,752 +0,0 @@
-#
-#                 General definitions for the Marc 2016 version
-#
-#                         EM64T
-#
-#                         Linux RedHat 6.3 / SuSE 11
-#
-#                         64 bit MPI version
-#
-#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
-#                         running on Intel(R) 64, Version 15.0.0.090 Build 20140723
-#
-#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
-#                         running on Intel(R) 64, Version 15.0.0.090 Build 20140723
-#
-#                         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/composer_xe_2015.0.090"
-
-# 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 "$_OEM_NASTRAN" -ne 0
-then
- MPITYPE=none
-fi
-
-# Edit following lines to build with GPGPU version of BCS Solver for
-# NVIDIA platforms
-#BCSGPUSOLVER=NONE
-BCSGPUSOLVER=BCSGPU
-
-SOLVERFLAGS=
-if test "$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 "
-CCLOW="icc -c -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-CCHIGH="icc -c -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-
-if test "$MARCDEBUG" = "ON"
-then
-  CC="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-  CCLOW="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-  CCHIGH="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-fi
-
-LOAD_CC="icc -O1 -DLinux -DLINUX -DLinux_intel"
-CCT="$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=" $PROFILE -pg"
-fi
-
-FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source"
-if test "$MTHREAD" = "OPENMP"
-then
-  FORT_OPT=" $FORT_OPT -qopenmp"
-  if test "$OMP_COMPAT" = "YES"
-  then
-    FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
-  fi
-else
-#  FORT_OPT=" $FORT_OPT -auto "
-  FORT_OPT=" $FORT_OPT -save -zero"
-fi
-
-FORTLOW="$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 $SOLVERFLAGS"
-FORTRAN="$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 $SOLVERFLAGS"
-FORTHIGH="$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 $SOLVERFLAGS"
-FORTNA="$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 $DDM"
-
-# determine DAMASK version
-if test -n "$DAMASK_USER"; then
-  DAMASKROOT=`dirname $DAMASK_USER`/..
-  read DAMASKVERSION < $DAMASKROOT/VERSION
-  DAMASKVERSION="'"$DAMASKVERSION"'"
-else
-  DAMASKVERSION="'N/A'"
-fi
-
-# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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 $SOLVERFLAGS"
-DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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 $SOLVERFLAGS"
-DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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 $SOLVERFLAGS"
-
-if test "$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 $SOLVERFLAGS"
-  FORTRAN="$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 $SOLVERFLAGS"
-  FORTHIGH="$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 $SOLVERFLAGS"
-  FORTNA="$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 $DDM"
-
-      # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-  DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=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 $SOLVERFLAGS"
-  DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=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 $SOLVERFLAGS"
-  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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 $SOLVERFLAGS"
-
-fi
-
-FORTLOWT="$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 -nofor_main"
-CCMUMPS="icc -c -DAdd_ -Dmetis -I$MARC_SOURCE/mumpssolver/include"
-
-
-BCSCC="icc -c -O3 -DLOWERCASE_ -I${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 $MARC_MKL/libmkl_blacs_intelmpi_lp64.a  -Wl,--end-group"
-else
- MKLLIB="$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 $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a -Wl,--end-group"
-fi
-
-SECLIBS="-L$MARC_LIB -llapi"
-
-SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} ${MUMPSSOLVERLIBS2} \
-  $MKLLIB -L$MARC_MKL -liomp5 \
-  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a "
-
-SOLVERLIBS_DLL=${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 "
-
-# 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 $OPENMP -threads -lpthread "
-fi
-
-
-SYSLIBSPAR=" "
-
-MARC_DLL_CODES="runmarc.f"
-
-
-BLAS_SRC="dzero.f icopy.f izero.f"
-if test "$_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/2016/Marc_tools/include_linux64.original

@@ -1,714 +0,0 @@
-#
-#                 General definitions for the Marc 2016 version
-#
-#                         EM64T
-#
-#                         Linux RedHat 6.3 / SuSE 11
-#
-#                         64 bit MPI version
-#
-#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
-#                         running on Intel(R) 64, Version 15.0.0.090 Build 20140723
-#
-#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
-#                         running on Intel(R) 64, Version 15.0.0.090 Build 20140723
-#
-#                         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/composer_xe_2015.0.090"
-
-# 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 "$_OEM_NASTRAN" -ne 0
-then
- MPITYPE=none
-fi
-
-# Edit following lines to build with GPGPU version of BCS Solver for
-# NVIDIA platforms
-#BCSGPUSOLVER=NONE
-BCSGPUSOLVER=BCSGPU
-
-SOLVERFLAGS=
-if test "$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 "
-CCLOW="icc -c -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-CCHIGH="icc -c -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-
-if test "$MARCDEBUG" = "ON"
-then
-  CC="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-  CCLOW="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-  CCHIGH="icc -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS "
-fi
-
-LOAD_CC="icc -O1 -DLinux -DLINUX -DLinux_intel"
-CCT="$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=" $FORT_OPT -openmp"
-  if test "$OMP_COMPAT" = "YES"
-  then
-    FORT_OPT=" $FORT_OPT -openmp-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 $SOLVERFLAGS"
-FORTRAN="$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 $SOLVERFLAGS"
-FORTHIGH="$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 $SOLVERFLAGS"
-FORTNA="$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 $DDM"
-
-if test "$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 $SOLVERFLAGS"
-  FORTRAN="$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 $SOLVERFLAGS"
-  FORTHIGH="$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 $SOLVERFLAGS"
-  FORTNA="$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 -nofor_main"
-CCMUMPS="icc -c -DAdd_ -Dmetis -I$MARC_SOURCE/mumpssolver/include"
-
-
-BCSCC="icc -c -O3 -DLOWERCASE_ -I${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 $MARC_MKL/libmkl_core.a -Wl,--end-group"
-else
- MKLLIB="$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 $MARC_MKL/libmkl_core.a -Wl,--end-group"
-fi
-
-SECLIBS="-L$MARC_LIB -llapi"
-
-SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} ${MUMPSSOLVERLIBS2} \
-  $MKLLIB -L$MARC_MKL -liomp5 \
-  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a "
-
-SOLVERLIBS_DLL=${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="-openmp"
-
-SYSLIBS=" $OPENMP -lpthread -shared-intel "
-
-# 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 $OPENMP -threads -lpthread -shared-intel "
-fi
-
-
-SYSLIBSPAR=" "
-
-MARC_DLL_CODES="runmarc.f"
-
-
-BLAS_SRC="dzero.f icopy.f izero.f"
-if test "$_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/2016/Mentat_bin/edit_window

@@ -1,5 +0,0 @@
-#!/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/2016/Mentat_bin/edit_window.original

@@ -1,18 +0,0 @@
-#!/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/2016/Mentat_bin/kill1.original

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

installation/mods_MarcMentat/2016/Mentat_bin/kill4

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

installation/mods_MarcMentat/2016/Mentat_bin/kill5

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

installation/mods_MarcMentat/2016/Mentat_bin/kill6

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

installation/mods_MarcMentat/2016/Mentat_bin/submit1.original

@@ -1,186 +0,0 @@
-#!/bin/sh
-#
-# The exit status of this script is read by Mentat.
-# Normal exit status is 0.
-#
-
-DIR=/msc/marc2016
-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/2016/Mentat_bin/submit4

@@ -1,187 +0,0 @@
-#!/bin/sh
-#
-# The exit status of this script is read by Mentat.
-# Normal exit status is 0.
-#
-
-DIR=%INSTALLDIR%/marc%VERSION%
-if test $MARCDIR1
-then
- DIR=$MARCDIR1
-fi
-
-if test -z "$DIR"; then
-  REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
-  DIRSCRIPT=`dirname $REALCOM`
-  case $DIRSCRIPT in
-    \/*)
-    ;;
-    *)
-      DIRSCRIPT=`pwd`/$DIRSCRIPT
-      ;;
-  esac
-  . $DIRSCRIPT/getarch
-
-  DIR="$MENTAT_MARCDIR"
-fi
-
-SRCEXT=.f
-SRCEXTC=.F
-RSTEXT=.t08
-PSTEXT=.t19
-PSTEXTB=.t16
-VWFCEXT=.vfs
-
-slv=$1
-version=$2
-ndom_fea_solver=$3
-ndom_preprocessor=$4
-hostfile=$5
-compat=$6
-job=$7
-srcfile=$8
-srcmeth=$9
-shift 9       # cannot use $10, $11, ...
-restart=$1
-postfile=$2
-viewfactorsfile=$3
-autorst=$4
-copy_datfile="-ci $5"
-copy_postfile="-cr $6"
-scr_dir=$7
-dcoup=$8
-assem_recov_nthread=$9
-shift 9       # cannot use $10, $11, ...
-nthread=$1
-nsolver=$2
-mode=$3
-gpu=$4
-
-if [ "$slv" != "" -a "$slv" != "marc" ]; then
-  slv="-iam sfm"
-else
-  slv=""
-fi
-
-if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
-  nprocds="-nprocds $ndom_fea_solver"
-else
-  nprocd=""
-  if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
-    nprocd="-nprocd $ndom_preprocessor"
-  else
-    nprocd=""
-  fi
-fi
-
-if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
-  srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
-  case "$srcmeth" in
-    -)
-      srcfile="-u $srcfile"
-      ;;
-    compsave)
-      srcfile="-u $srcfile -save y"
-      ;;
-    runsaved)
-      srcfile=${srcfile%.*}".marc"
-      srcfile="-prog $srcfile"
-      ;;
-  esac
-else
-  srcfile=""
-fi
-
-if [ "$restart" != "" -a "$restart" != "-" ]; then
-  restart=`echo $restart | sed "s/$RSTEXT$//"`
-  restart="-r $restart"
-else
-  restart=""
-fi
-
-if [ "$postfile" != "" -a "$postfile" != "-" ]; then
-  postfile=`echo $postfile | sed "s/$PSTEXT$//"`
-  postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
-  postfile="-pid $postfile"
-else
-  postfile=""
-fi
-
-if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
-  viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
-  viewfactorsfile="-vf $viewfactorsfile"
-else
-  viewfactorsfile=""
-fi
-
-if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
-  hostfile="-ho $hostfile"
-else
-  hostfile=""
-fi
-
-if [ "$compat" != "" -a "$compat" != "-" ]; then
-  compat="-co $compat"
-else
-  compat=""
-fi
-
-if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
-  scr_dir="-sd $scr_dir"
-else
-  scr_dir=""
-fi
-
-if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
-  dcoup="-dcoup $dcoup"
-else
-  dcoup=""
-fi
-
-if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
-  assem_recov_nthread="-nthread_elem $assem_recov_nthread"
-else
-  assem_recov_nthread=""
-fi
-
-if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
-  nthread="-nthread $nthread"
-else
-  nthread=""
-fi
-
-if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
-  nsolver="-nsolver $nsolver"
-else
-  nsolver=""
-fi
-
-case "$mode" in
- 4) mode="-mo i4" ;;
- 8) mode="-mo i8" ;;
- *) mode= ;;
-esac
-
-if [ "$gpu" != "" -a "$gpu" != "-" ]; then
- gpu="-gpu $gpu"
-else
- gpu=""
-fi
-
-rm -f $job.cnt
-rm -f $job.sts
-rm -f $job.out
-rm -f $job.log
-
-# To prevent a mismatch with the python version used by the solver
-#  do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
-#  unset environment variables PYTHONHOME and PYTHONPATH
-unset PYTHONHOME
-unset PYTHONPATH
-
-"${DIR}/tools/run_damask_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/2016/Mentat_bin/submit5

@@ -1,187 +0,0 @@
-#!/bin/sh
-#
-# The exit status of this script is read by Mentat.
-# Normal exit status is 0.
-#
-
-DIR=%INSTALLDIR%/marc%VERSION%
-if test $MARCDIR1
-then
- DIR=$MARCDIR1
-fi
-
-if test -z "$DIR"; then
-  REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
-  DIRSCRIPT=`dirname $REALCOM`
-  case $DIRSCRIPT in
-    \/*)
-    ;;
-    *)
-      DIRSCRIPT=`pwd`/$DIRSCRIPT
-      ;;
-  esac
-  . $DIRSCRIPT/getarch
-
-  DIR="$MENTAT_MARCDIR"
-fi
-
-SRCEXT=.f
-SRCEXTC=.F
-RSTEXT=.t08
-PSTEXT=.t19
-PSTEXTB=.t16
-VWFCEXT=.vfs
-
-slv=$1
-version=$2
-ndom_fea_solver=$3
-ndom_preprocessor=$4
-hostfile=$5
-compat=$6
-job=$7
-srcfile=$8
-srcmeth=$9
-shift 9       # cannot use $10, $11, ...
-restart=$1
-postfile=$2
-viewfactorsfile=$3
-autorst=$4
-copy_datfile="-ci $5"
-copy_postfile="-cr $6"
-scr_dir=$7
-dcoup=$8
-assem_recov_nthread=$9
-shift 9       # cannot use $10, $11, ...
-nthread=$1
-nsolver=$2
-mode=$3
-gpu=$4
-
-if [ "$slv" != "" -a "$slv" != "marc" ]; then
-  slv="-iam sfm"
-else
-  slv=""
-fi
-
-if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
-  nprocds="-nprocds $ndom_fea_solver"
-else
-  nprocd=""
-  if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
-    nprocd="-nprocd $ndom_preprocessor"
-  else
-    nprocd=""
-  fi
-fi
-
-if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
-  srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
-  case "$srcmeth" in
-    -)
-      srcfile="-u $srcfile"
-      ;;
-    compsave)
-      srcfile="-u $srcfile -save y"
-      ;;
-    runsaved)
-      srcfile=${srcfile%.*}".marc"
-      srcfile="-prog $srcfile"
-      ;;
-  esac
-else
-  srcfile=""
-fi
-
-if [ "$restart" != "" -a "$restart" != "-" ]; then
-  restart=`echo $restart | sed "s/$RSTEXT$//"`
-  restart="-r $restart"
-else
-  restart=""
-fi
-
-if [ "$postfile" != "" -a "$postfile" != "-" ]; then
-  postfile=`echo $postfile | sed "s/$PSTEXT$//"`
-  postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
-  postfile="-pid $postfile"
-else
-  postfile=""
-fi
-
-if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
-  viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
-  viewfactorsfile="-vf $viewfactorsfile"
-else
-  viewfactorsfile=""
-fi
-
-if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
-  hostfile="-ho $hostfile"
-else
-  hostfile=""
-fi
-
-if [ "$compat" != "" -a "$compat" != "-" ]; then
-  compat="-co $compat"
-else
-  compat=""
-fi
-
-if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
-  scr_dir="-sd $scr_dir"
-else
-  scr_dir=""
-fi
-
-if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
-  dcoup="-dcoup $dcoup"
-else
-  dcoup=""
-fi
-
-if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
-  assem_recov_nthread="-nthread_elem $assem_recov_nthread"
-else
-  assem_recov_nthread=""
-fi
-
-if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
-  nthread="-nthread $nthread"
-else
-  nthread=""
-fi
-
-if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
-  nsolver="-nsolver $nsolver"
-else
-  nsolver=""
-fi
-
-case "$mode" in
- 4) mode="-mo i4" ;;
- 8) mode="-mo i8" ;;
- *) mode= ;;
-esac
-
-if [ "$gpu" != "" -a "$gpu" != "-" ]; then
- gpu="-gpu $gpu"
-else
- gpu=""
-fi
-
-rm -f $job.cnt
-rm -f $job.sts
-rm -f $job.out
-rm -f $job.log
-
-# To prevent a mismatch with the python version used by the solver
-#  do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
-#  unset environment variables PYTHONHOME and PYTHONPATH
-unset PYTHONHOME
-unset PYTHONPATH
-
-"${DIR}/tools/run_damask_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/2016/Mentat_bin/submit6

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

@@ -1,52 +0,0 @@
-#!/bin/ksh
-# 1st arg: $DIR
-# 2nd arg: $DIRJOB
-# 3rd arg: $user
-# 4th arg: $program
-DIR=$1
-user=$3
-program=$4
-usernoext=$user
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
-
-# add BLAS options for linking
-  BLAS="%BLAS%"
-
-. $DIR/tools/include
-DIRJOB=$2
-cd $DIRJOB
-echo "Compiling and linking user subroutine $user on host `hostname`"
-echo "program: $program"
-        $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_lmp

@@ -1,52 +0,0 @@
-#!/bin/ksh
-# 1st arg: $DIR
-# 2nd arg: $DIRJOB
-# 3rd arg: $user
-# 4th arg: $program
-DIR=$1
-user=$3
-program=$4
-usernoext=$user
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
-
-# add BLAS options for linking
-  BLAS="%BLAS%"
-
-. $DIR/tools/include
-DIRJOB=$2
-cd $DIRJOB
-echo "Compiling and linking user subroutine $user on host `hostname`"
-echo "program: $program"
-        $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

@@ -1,52 +0,0 @@
-#!/bin/ksh
-# 1st arg: $DIR
-# 2nd arg: $DIRJOB
-# 3rd arg: $user
-# 4th arg: $program
-DIR=$1
-user=$3
-program=$4
-usernoext=$user
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
-usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
-
-# add BLAS options for linking
-  BLAS="%BLAS%"
-
-. $DIR/tools/include
-DIRJOB=$2
-cd $DIRJOB
-echo "Compiling and linking user subroutine $user on host `hostname`"
-echo "program: $program"
-        $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

@@ -1,41 +0,0 @@
-#!/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

@@ -1,765 +0,0 @@
-#
-#                 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=" $PROFILE -pg"
-fi
-
-FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source"
-if test "$MTHREAD" = "OPENMP"
-then
-  FORT_OPT=" $FORT_OPT -qopenmp"
-  if test "$OMP_COMPAT" = "YES"
-  then
-    FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
-  fi
-else
-#  FORT_OPT=" $FORT_OPT -auto "
-  FORT_OPT=" $FORT_OPT -save -zero"
-fi
-
-FORTLOW="$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
-DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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=2017 -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"
-DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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=2017 -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"
-DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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=2017 -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 $DDM"
-
-      # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-  DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2017 -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"
-  DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2017 -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"
-  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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=2017 -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

@@ -1,726 +0,0 @@
-#
-#                 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

@@ -1,5 +0,0 @@
-#!/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

@@ -1,18 +0,0 @@
-#!/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

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

installation/mods_MarcMentat/2017/Mentat_bin/kill4

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

installation/mods_MarcMentat/2017/Mentat_bin/kill5

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

installation/mods_MarcMentat/2017/Mentat_bin/kill6

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

installation/mods_MarcMentat/2017/Mentat_bin/submit1.original

@@ -1,186 +0,0 @@
-#!/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

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

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

@@ -1,187 +0,0 @@
-#!/bin/sh
-#
-# The exit status of this script is read by Mentat.
-# Normal exit status is 0.
-#
-
-DIR=%INSTALLDIR%/marc%VERSION%
-if test $MARCDIR1
-then
- DIR=$MARCDIR1
-fi
-
-if test -z "$DIR"; then
-  REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
-  DIRSCRIPT=`dirname $REALCOM`
-  case $DIRSCRIPT in
-    \/*)
-    ;;
-    *)
-      DIRSCRIPT=`pwd`/$DIRSCRIPT
-      ;;
-  esac
-  . $DIRSCRIPT/getarch
-
-  DIR="$MENTAT_MARCDIR"
-fi
-
-SRCEXT=.f
-SRCEXTC=.F
-RSTEXT=.t08
-PSTEXT=.t19
-PSTEXTB=.t16
-VWFCEXT=.vfs
-
-slv=$1
-version=$2
-ndom_fea_solver=$3
-ndom_preprocessor=$4
-hostfile=$5
-compat=$6
-job=$7
-srcfile=$8
-srcmeth=$9
-shift 9       # cannot use $10, $11, ...
-restart=$1
-postfile=$2
-viewfactorsfile=$3
-autorst=$4
-copy_datfile="-ci $5"
-copy_postfile="-cr $6"
-scr_dir=$7
-dcoup=$8
-assem_recov_nthread=$9
-shift 9       # cannot use $10, $11, ...
-nthread=$1
-nsolver=$2
-mode=$3
-gpu=$4
-
-if [ "$slv" != "" -a "$slv" != "marc" ]; then
-  slv="-iam sfm"
-else
-  slv=""
-fi
-
-if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
-  nprocds="-nprocds $ndom_fea_solver"
-else
-  nprocd=""
-  if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
-    nprocd="-nprocd $ndom_preprocessor"
-  else
-    nprocd=""
-  fi
-fi
-
-if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
-  srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
-  case "$srcmeth" in
-    -)
-      srcfile="-u $srcfile"
-      ;;
-    compsave)
-      srcfile="-u $srcfile -save y"
-      ;;
-    runsaved)
-      srcfile=${srcfile%.*}".marc"
-      srcfile="-prog $srcfile"
-      ;;
-  esac
-else
-  srcfile=""
-fi
-
-if [ "$restart" != "" -a "$restart" != "-" ]; then
-  restart=`echo $restart | sed "s/$RSTEXT$//"`
-  restart="-r $restart"
-else
-  restart=""
-fi
-
-if [ "$postfile" != "" -a "$postfile" != "-" ]; then
-  postfile=`echo $postfile | sed "s/$PSTEXT$//"`
-  postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
-  postfile="-pid $postfile"
-else
-  postfile=""
-fi
-
-if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
-  viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
-  viewfactorsfile="-vf $viewfactorsfile"
-else
-  viewfactorsfile=""
-fi
-
-if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
-  hostfile="-ho $hostfile"
-else
-  hostfile=""
-fi
-
-if [ "$compat" != "" -a "$compat" != "-" ]; then
-  compat="-co $compat"
-else
-  compat=""
-fi
-
-if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
-  scr_dir="-sd $scr_dir"
-else
-  scr_dir=""
-fi
-
-if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
-  dcoup="-dcoup $dcoup"
-else
-  dcoup=""
-fi
-
-if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
-  assem_recov_nthread="-nthread_elem $assem_recov_nthread"
-else
-  assem_recov_nthread=""
-fi
-
-if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
-  nthread="-nthread $nthread"
-else
-  nthread=""
-fi
-
-if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
-  nsolver="-nsolver $nsolver"
-else
-  nsolver=""
-fi
-
-case "$mode" in
- 4) mode="-mo i4" ;;
- 8) mode="-mo i8" ;;
- *) mode= ;;
-esac
-
-if [ "$gpu" != "" -a "$gpu" != "-" ]; then
- gpu="-gpu $gpu"
-else
- gpu=""
-fi
-
-rm -f $job.cnt
-rm -f $job.sts
-rm -f $job.out
-rm -f $job.log
-
-# To prevent a mismatch with the python version used by the solver
-#  do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
-#  unset environment variables PYTHONHOME and PYTHONPATH
-unset PYTHONHOME
-unset PYTHONPATH
-
-"${DIR}/tools/run_damask_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/2018.1/Marc_tools/include_linux64

@@ -535,17 +535,24 @@ else
   DAMASKVERSION="'N/A'"
 fi
 
+if test "$DAMASK_HDF5" = "ON";then
+  DFCOMP="$(h5fc -show) -DDAMASKHDF5"
+else
+  DFCOMP=$FCOMP
+fi
+
+#
 # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTLOWMP="$DFCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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=2018 -DDAMASKVERSION=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTRANMP="$DFCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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=2018 -DDAMASKVERSION=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTHIGHMP="$DFCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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=2018 -DDAMASKVERSION=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 
@@ -563,16 +570,16 @@ then
 fi
 
       # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-  DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTLOWMP="$DFCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018 -DDAMASKVERSION=$DAMASKVERSION \
+   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
    -qopenmp -qopenmp-threadprivate=compat\
     $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTRANMP="$DFCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018 -DDAMASKVERSION=$DAMASKVERSION \
+   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
    -qopenmp -qopenmp-threadprivate=compat\
     $MUMPS_INCLUDE $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTHIGHMP="$DFCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -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=2018 -DDAMASKVERSION=$DAMASKVERSION \
+   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
    -qopenmp -qopenmp-threadprivate=compat\
     $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 

installation/patch/python2to3.sh

@@ -1,8 +1,8 @@
 #! /usr/bin/env bash
 if [ $1x != 3to2x ]; then
-  echo 'python2.7 to python'
+  echo 'python2.7 to python3'
-  find . -name '*.py' -type f | xargs sed -i 's/usr\/bin\/env python2.7/usr\/bin\/env python/g'
+  find . -name '*.py' -type f | xargs sed -i 's/usr\/bin\/env python2.7/usr\/bin\/env python3/g'
 else
-  echo 'python to python2.7'
+  echo 'python3 to python2.7'
-  find . -name '*.py' -type f | xargs sed -i 's/usr\/bin\/env python/usr\/bin\/env python2.7/g'
+  find . -name '*.py' -type f | xargs sed -i 's/usr\/bin\/env python3/usr\/bin\/env python2.7/g'
 fi

installation/symlink_Processing.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 # Makes postprocessing routines acessible from everywhere.

lib/damask/orientation.py

@@ -27,220 +27,159 @@ class Rodrigues:
 
 # ******************************************************************************************
 class Quaternion:
-    """
+    u"""
     Orientation represented as unit quaternion.
     
-    All methods and naming conventions based on http://www.euclideanspace.com/maths/algebra/realNormedAlgebra/quaternions.
+    All methods and naming conventions based on Rowenhorst_etal2015
+    Convention 1: coordinate frames are right-handed
+    Convention 2: a rotation angle ω is taken to be positive for a counterclockwise rotation
+                  when viewing from the end point of the rotation axis towards the origin
+    Convention 3: rotations will be interpreted in the passive sense
+    Convention 4: Euler angle triplets are implemented using the Bunge convention,
+                  with the angular ranges as [0, 2π],[0, π],[0, 2π]
+    Convention 5: the rotation angle ω is limited to the interval [0, π]
 
     w is the real part, (x, y, z) are the imaginary parts.
-    Representation of rotation is in ACTIVE form!
+
-    (Derived directly or through angleAxis, Euler angles, or active matrix)
+    Vector "a" (defined in coordinate system "A") is passively rotated
-    Vector "a" (defined in coordinate system "A") is actively rotated to new coordinates "b".
+               resulting in new coordinates "b" when expressed in system "B".
     b = Q * a
     b = np.dot(Q.asMatrix(),a)
     """
 
     def __init__(self,
-                 quatArray = [1.0,0.0,0.0,0.0]):
+                 quat = None,
-      """Initializes to identity if not given"""
+                 q    =  1.0,
-      self.w, \
+                 p    = np.zeros(3,dtype=float)):
-      self.x, \
+      """Initializes to identity unless specified"""
-      self.y, \
+      self.q = quat[0] if quat is not None else q
-      self.z = quatArray
+      self.p = np.array(quat[1:4]) if quat is not None else p
       self.homomorph()
 
     def __iter__(self):
       """Components"""
-      return iter([self.w,self.x,self.y,self.z])
+      return iter(self.asList())
 
     def __copy__(self):
-      """Create copy"""
+      """Copy"""
-      Q = Quaternion([self.w,self.x,self.y,self.z])
+      return self.__class__(q=self.q,p=self.p.copy())
-      return Q
 
     copy = __copy__
 
     def __repr__(self):
-      """Readbable string"""
+      """Readable string"""
-      return 'Quaternion(real=%+.6f, imag=<%+.6f, %+.6f, %+.6f>)' % \
+      return 'Quaternion(real={q:+.6f}, imag=<{p[0]:+.6f}, {p[1]:+.6f}, {p[2]:+.6f}>)'.format(q=self.q,p=self.p)
-          (self.w, self.x, self.y, self.z)
 
     def __pow__(self, exponent):
       """Power"""
-      omega = math.acos(self.w)
+      omega = math.acos(self.q)
-      vRescale = math.sin(exponent*omega)/math.sin(omega)
+      return self.__class__(q=         math.cos(exponent*omega),
-      Q = Quaternion()
+                            p=self.p * math.sin(exponent*omega)/math.sin(omega))
-      Q.w = math.cos(exponent*omega)
-      Q.x = self.x * vRescale
-      Q.y = self.y * vRescale
-      Q.z = self.z * vRescale
-      return Q
 
     def __ipow__(self, exponent):
       """In-place power"""
-      omega    = math.acos(self.w)
+      omega = math.acos(self.q)
-      vRescale = math.sin(exponent*omega)/math.sin(omega)
+      self.q  = math.cos(exponent*omega)
-      self.w  = np.cos(exponent*omega)
+      self.p *= math.sin(exponent*omega)/math.sin(omega)
-      self.x *= vRescale
-      self.y *= vRescale
-      self.z *= vRescale
       return self
 
     def __mul__(self, other):
       """Multiplication"""
+      # Rowenhorst_etal2015 MSMSE: value of P is selected as -1
+      P = -1.0
       try:                                                          # quaternion
-          Aw = self.w
+          return self.__class__(q=self.q*other.q - np.dot(self.p,other.p),
-          Ax = self.x
+                                p=self.q*other.p + other.q*self.p + P * np.cross(self.p,other.p))
-          Ay = self.y
-          Az = self.z
-          Bw = other.w
-          Bx = other.x
-          By = other.y
-          Bz = other.z
-          Q = Quaternion()
-          Q.w = - Ax * Bx - Ay * By - Az * Bz + Aw * Bw
-          Q.x = + Ax * Bw + Ay * Bz - Az * By + Aw * Bx
-          Q.y = - Ax * Bz + Ay * Bw + Az * Bx + Aw * By
-          Q.z = + Ax * By - Ay * Bx + Az * Bw + Aw * Bz
-          return Q
       except: pass
-      try:                                                         # vector (perform active rotation, i.e. q*v*q.conjugated)
+      try:                                                         # vector (perform passive rotation)
-          w = self.w
+          ( x, y, z) = self.p
-          x = self.x
+          (Vx,Vy,Vz) = other[0:3]
-          y = self.y
+          A = self.q*self.q - np.dot(self.p,self.p)
-          z = self.z
+          B = 2.0 * (x*Vx + y*Vy + z*Vz)
-          Vx = other[0]
+          C = 2.0 * P*self.q
-          Vy = other[1]
-          Vz = other[2]
 
-          return np.array([\
+          return np.array([
-             w * w * Vx + 2 * y * w * Vz - 2 * z * w * Vy + \
+            A*Vx + B*x + C*(y*Vz - z*Vy),
-             x * x * Vx + 2 * y * x * Vy + 2 * z * x * Vz - \
+            A*Vy + B*y + C*(z*Vx - x*Vz),
-             z * z * Vx - y * y * Vx,
+            A*Vz + B*z + C*(x*Vy - y*Vx),
-             2 * x * y * Vx + y * y * Vy + 2 * z * y * Vz + \
+            ])
-             2 * w * z * Vx - z * z * Vy + w * w * Vy - \
-             2 * x * w * Vz - x * x * Vy,
-             2 * x * z * Vx + 2 * y * z * Vy + \
-             z * z * Vz - 2 * w * y * Vx - y * y * Vz + \
-             2 * w * x * Vy - x * x * Vz + w * w * Vz ])
       except: pass
       try:                                                        # scalar
-          Q = self.copy()
+          return self.__class__(q=self.q*other,
-          Q.w *= other
+                                p=self.p*other)
-          Q.x *= other
-          Q.y *= other
-          Q.z *= other
-          return Q
       except:
           return self.copy()
 
     def __imul__(self, other):
       """In-place multiplication"""
+      # Rowenhorst_etal2015 MSMSE: value of P is selected as -1
+      P = -1.0
       try:                                                        # Quaternion
-          Aw = self.w
+          self.q = self.q*other.q - np.dot(self.p,other.p)
-          Ax = self.x
+          self.p = self.q*other.p + other.q*self.p + P * np.cross(self.p,other.p)
-          Ay = self.y
-          Az = self.z
-          Bw = other.w
-          Bx = other.x
-          By = other.y
-          Bz = other.z
-          self.w = - Ax * Bx - Ay * By - Az * Bz + Aw * Bw
-          self.x = + Ax * Bw + Ay * Bz - Az * By + Aw * Bx
-          self.y = - Ax * Bz + Ay * Bw + Az * Bx + Aw * By
-          self.z = + Ax * By - Ay * Bx + Az * Bw + Aw * Bz
       except: pass
       return self
 
     def __div__(self, other):
       """Division"""
       if isinstance(other, (int,float)):
-        w = self.w / other
+        return self.__class__(q=self.q / other,
-        x = self.x / other
+                              p=self.p / other)
-        y = self.y / other
-        z = self.z / other
-        return self.__class__([w,x,y,z])
       else:
           return NotImplemented
 
     def __idiv__(self, other):
       """In-place division"""
       if isinstance(other, (int,float)):
-          self.w /= other
+          self.q /= other
-          self.x /= other
+          self.p /= other
-          self.y /= other
-          self.z /= other
       return self
 
     def __add__(self, other):
       """Addition"""
       if isinstance(other, Quaternion):
-        w = self.w + other.w
+        return self.__class__(q=self.q + other.q,
-        x = self.x + other.x
+                              p=self.p + other.p)
-        y = self.y + other.y
-        z = self.z + other.z
-        return self.__class__([w,x,y,z])
       else:
           return NotImplemented
 
     def __iadd__(self, other):
       """In-place addition"""
       if isinstance(other, Quaternion):
-          self.w += other.w
+          self.q += other.q
-          self.x += other.x
+          self.p += other.p
-          self.y += other.y
-          self.z += other.z
       return self
 
     def __sub__(self, other):
       """Subtraction"""
       if isinstance(other, Quaternion):
-          Q = self.copy()
+          return self.__class__(q=self.q - other.q,
-          Q.w -= other.w
+                                p=self.p - other.p)
-          Q.x -= other.x
-          Q.y -= other.y
-          Q.z -= other.z
-          return Q
       else:
-          return self.copy()
+          return NotImplemented
 
     def __isub__(self, other):
       """In-place subtraction"""
       if isinstance(other, Quaternion):
-          self.w -= other.w
+          self.q -= other.q
-          self.x -= other.x
+          self.p -= other.p
-          self.y -= other.y
-          self.z -= other.z
       return self
 
     def __neg__(self):
       """Additive inverse"""
-      self.w = -self.w
+      self.q = -self.q
-      self.x = -self.x
+      self.p = -self.p
-      self.y = -self.y
-      self.z = -self.z
       return self
 
     def __abs__(self):
       """Norm"""
-      return math.sqrt(self.w ** 2 + \
+      return math.sqrt(self.q ** 2 + np.dot(self.p,self.p))
-                       self.x ** 2 + \
-                       self.y ** 2 + \
-                       self.z ** 2)
 
     magnitude = __abs__
 
     def __eq__(self,other):
       """Equal at e-8 precision"""
-      return (abs(self.w-other.w) < 1e-8 and \
+      return (self-other).magnitude() < 1e-8 or (-self-other).magnitude() < 1e-8
-              abs(self.x-other.x) < 1e-8 and \
-              abs(self.y-other.y) < 1e-8 and \
-              abs(self.z-other.z) < 1e-8) \
-              or \
-             (abs(-self.w-other.w) < 1e-8 and \
-              abs(-self.x-other.x) < 1e-8 and \
-              abs(-self.y-other.y) < 1e-8 and \
-              abs(-self.z-other.z) < 1e-8)
 
     def __ne__(self,other):
       """Not equal at e-8 precision"""
@@ -248,31 +187,26 @@ class Quaternion:
 
     def __cmp__(self,other):
       """Linear ordering"""
-      return (self.Rodrigues()>other.Rodrigues()) - (self.Rodrigues()<other.Rodrigues())
+      return (1 if np.linalg.norm(self.asRodrigues()) > np.linalg.norm(other.asRodrigues()) else 0) \
+           - (1 if np.linalg.norm(self.asRodrigues()) < np.linalg.norm(other.asRodrigues()) else 0)
 
     def magnitude_squared(self):
-      return self.w ** 2 + \
+      return self.q ** 2 + np.dot(self.p,self.p)
-             self.x ** 2 + \
-             self.y ** 2 + \
-             self.z ** 2
 
     def identity(self):
-      self.w = 1.
+      self.q = 1.
-      self.x = 0.
+      self.p = np.zeros(3,dtype=float)
-      self.y = 0.
-      self.z = 0.
       return self
 
     def normalize(self):
       d = self.magnitude()
       if d > 0.0:
-          self /= d
+          self.q /= d
+          self.p /= d
       return self
 
     def conjugate(self):
-      self.x = -self.x
+      self.p = -self.p
-      self.y = -self.y
-      self.z = -self.z
       return self
 
     def inverse(self):
@@ -283,11 +217,9 @@ class Quaternion:
       return self
 
     def homomorph(self):
-      if self.w < 0.0:
+      if self.q < 0.0:
-        self.w = -self.w
+        self.q = -self.q
-        self.x = -self.x
+        self.p = -self.p
-        self.y = -self.y
-        self.z = -self.z
       return self
 
     def normalized(self):
@@ -303,25 +235,35 @@ class Quaternion:
       return self.copy().homomorph()
 
     def asList(self):
-      return [i for i in self]
+      return [self.q]+list(self.p)
 
     def asM(self):                                                # to find Averaging Quaternions (see F. Landis Markley et al.)
-      return np.outer([i for i in self],[i for i in self])
+      return np.outer(self.asList(),self.asList())
       
     def asMatrix(self):
-      return np.array(
+      # Rowenhorst_etal2015 MSMSE: value of P is selected as -1
-        [[1.0-2.0*(self.y*self.y+self.z*self.z),     2.0*(self.x*self.y-self.z*self.w),     2.0*(self.x*self.z+self.y*self.w)],
+      P = -1.0
-         [    2.0*(self.x*self.y+self.z*self.w), 1.0-2.0*(self.x*self.x+self.z*self.z),     2.0*(self.y*self.z-self.x*self.w)],
+      qbarhalf = 0.5*(self.q**2 - np.dot(self.p,self.p))
-         [    2.0*(self.x*self.z-self.y*self.w),     2.0*(self.x*self.w+self.y*self.z), 1.0-2.0*(self.x*self.x+self.y*self.y)]])
+      return 2.0*np.array(
+        [[        qbarhalf + self.p[0]**2          ,
+           self.p[0]*self.p[1] -P* self.q*self.p[2],
+           self.p[0]*self.p[2] +P* self.q*self.p[1] ],
+         [ self.p[0]*self.p[1] +P* self.q*self.p[2],
+                  qbarhalf + self.p[1]**2          ,
+           self.p[1]*self.p[2] -P* self.q*self.p[0] ],
+         [ self.p[0]*self.p[2] -P* self.q*self.p[1],
+           self.p[1]*self.p[2] +P* self.q*self.p[0],
+                  qbarhalf + self.p[2]**2           ],
+        ])
 
     def asAngleAxis(self,
                     degrees = False):
-      if self.w > 1:
+      if self.q > 1.:
           self.normalize()
 
-      s = math.sqrt(1. - self.w**2)
+      s = math.sqrt(1. - self.q**2)
-      x = 2*self.w**2 - 1.
+      x = 2*self.q**2 - 1.
-      y = 2*self.w * s
+      y = 2*self.q * s
 
       angle = math.atan2(y,x)
       if angle < 0.0:
@@ -329,58 +271,31 @@ class Quaternion:
         s     *= -1.
 
       return (np.degrees(angle) if degrees else angle,
-              np.array([1.0, 0.0, 0.0] if np.abs(angle) < 1e-6 else [self.x / s, self.y / s, self.z / s]))
+              np.array([1.0, 0.0, 0.0] if np.abs(angle) < 1e-6 else self.p / s))
 
     def asRodrigues(self):
-      return np.inf*np.ones(3) if self.w == 0.0 else np.array([self.x, self.y, self.z])/self.w
+      return np.inf*np.ones(3) if self.q == 0.0 else self.p/self.q
 
     def asEulers(self,
-                 type = "bunge",
+                 degrees = False):
-                 degrees = False,
+      """Orientation as Bunge-Euler angles."""
-                 standardRange = False):
+      # Rowenhorst_etal2015 MSMSE: value of P is selected as -1
-      """
+      P   = -1.0
-      Orientation as Bunge-Euler angles.
+      q03 = self.q**2 + self.p[2]**2
+      q12 = self.p[0]**2 + self.p[1]**2
+      chi = np.sqrt(q03*q12)
       
-      Conversion of ACTIVE rotation to Euler angles taken from:
+      if abs(chi) < 1e-10 and abs(q12) < 1e-10:
-      Melcher, A.; Unser, A.; Reichhardt, M.; Nestler, B.; Poetschke, M.; Selzer, M.
+        eulers = np.array([math.atan2(-2*P*self.q*self.p[2],self.q**2-self.p[2]**2),0,0])
-      Conversion of EBSD data by a quaternion based algorithm to be used for grain structure simulations
+      elif abs(chi) < 1e-10 and abs(q03) < 1e-10:
-      Technische Mechanik 30 (2010) pp 401--413.
+        eulers = np.array([math.atan2( 2  *self.p[0]*self.p[1],self.p[0]**2-self.p[1]**2),np.pi,0])
-      """
+      else:
-      angles = [0.0,0.0,0.0]
+        eulers = np.array([math.atan2((self.p[0]*self.p[2]-P*self.q*self.p[1])/chi,(-P*self.q*self.p[0]-self.p[1]*self.p[2])/chi),
+                           math.atan2(2*chi,q03-q12),
+                           math.atan2((P*self.q*self.p[1]+self.p[0]*self.p[2])/chi,( self.p[1]*self.p[2]-P*self.q*self.p[0])/chi),
+                          ])
 
-      if type.lower() == 'bunge' or type.lower() == 'zxz':
+      return np.degrees(eulers) if degrees else eulers
-        if   abs(self.x) < 1e-4 and abs(self.y) < 1e-4:
-          x = self.w**2 - self.z**2
-          y = 2.*self.w*self.z
-          angles[0] = math.atan2(y,x)
-        elif abs(self.w) < 1e-4 and abs(self.z) < 1e-4:
-          x = self.x**2 - self.y**2
-          y = 2.*self.x*self.y
-          angles[0] = math.atan2(y,x)
-          angles[1] = math.pi
-        else:
-          chi = math.sqrt((self.w**2 + self.z**2)*(self.x**2 + self.y**2))
-
-          x = (self.w * self.x - self.y * self.z)/2./chi
-          y = (self.w * self.y + self.x * self.z)/2./chi
-          angles[0] = math.atan2(y,x)
-
-          x = self.w**2 + self.z**2 - (self.x**2 + self.y**2)
-          y = 2.*chi
-          angles[1] = math.atan2(y,x)
-
-          x = (self.w * self.x + self.y * self.z)/2./chi
-          y = (self.z * self.x - self.y * self.w)/2./chi
-          angles[2] = math.atan2(y,x)
-
-        if standardRange:
-          angles[0] %= 2*math.pi
-          if angles[1] < 0.0:
-            angles[1] += math.pi
-            angles[2] *= -1.0
-          angles[2] %= 2*math.pi
-
-      return np.degrees(angles) if degrees else angles
 
 
 #    # Static constructors
@@ -391,25 +306,26 @@ class Quaternion:
 
     @classmethod
     def fromRandom(cls,randomSeed = None):
+      import binascii
       if randomSeed is None:
-        randomSeed = int(os.urandom(4).encode('hex'), 16)
+        randomSeed = int(binascii.hexlify(os.urandom(4)),16)
       np.random.seed(randomSeed)
       r = np.random.random(3)
       w = math.cos(2.0*math.pi*r[0])*math.sqrt(r[2])
       x = math.sin(2.0*math.pi*r[1])*math.sqrt(1.0-r[2])
       y = math.cos(2.0*math.pi*r[1])*math.sqrt(1.0-r[2])
       z = math.sin(2.0*math.pi*r[0])*math.sqrt(r[2])
-      return cls([w,x,y,z])
+      return cls(quat=[w,x,y,z])
 
 
     @classmethod
     def fromRodrigues(cls, rodrigues):
       if not isinstance(rodrigues, np.ndarray): rodrigues = np.array(rodrigues)
-      halfangle = math.atan(np.linalg.norm(rodrigues))
+      norm = np.linalg.norm(rodrigues)
+      halfangle = math.atan(norm)
+      s = math.sin(halfangle)
       c = math.cos(halfangle)
-      w = c
+      return cls(q=c,p=s*rodrigues/norm)
-      x,y,z = c*rodrigues
-      return cls([w,x,y,z])
 
 
     @classmethod
@@ -417,39 +333,33 @@ class Quaternion:
                       angle,
                       axis,
                       degrees = False):
-      if not isinstance(axis, np.ndarray): axis = np.array(axis,dtype='d')
+      if not isinstance(axis, np.ndarray): axis = np.array(axis,dtype=float)
       axis = axis.astype(float)/np.linalg.norm(axis)
       angle = np.radians(angle) if degrees else angle
       s = math.sin(0.5 * angle)
-      w = math.cos(0.5 * angle)
+      c = math.cos(0.5 * angle)
-      x = axis[0] * s
+      return cls(q=c,p=axis*s)
-      y = axis[1] * s
-      z = axis[2] * s
-      return cls([w,x,y,z])
 
 
     @classmethod
     def fromEulers(cls,
                    eulers,
-                   type = 'Bunge',
                    degrees = False):
-      if not isinstance(eulers, np.ndarray): eulers = np.array(eulers,dtype='d')
+      if not isinstance(eulers, np.ndarray): eulers = np.array(eulers,dtype=float)
       eulers = np.radians(eulers) if degrees else eulers
 
-      c = np.cos(0.5 * eulers)
+      sigma = 0.5*(eulers[0]+eulers[2])
-      s = np.sin(0.5 * eulers)
+      delta = 0.5*(eulers[0]-eulers[2])
+      c = np.cos(0.5*eulers[1])
+      s = np.sin(0.5*eulers[1])
 
-      if type.lower() == 'bunge' or type.lower() == 'zxz':
+      # Rowenhorst_etal2015 MSMSE: value of P is selected as -1
-        w =   c[0] * c[1] * c[2] - s[0] * c[1] * s[2]
+      P = -1.0
-        x =   c[0] * s[1] * c[2] + s[0] * s[1] * s[2]
+      w =       c * np.cos(sigma) 
-        y = - c[0] * s[1] * s[2] + s[0] * s[1] * c[2]
+      x =  -P * s * np.cos(delta) 
-        z =   c[0] * c[1] * s[2] + s[0] * c[1] * c[2]
+      y =  -P * s * np.sin(delta)
-      else:
+      z =  -P * c * np.sin(sigma) 
-        w = c[0] * c[1] * c[2] - s[0] * s[1] * s[2]
+      return cls(quat=[w,x,y,z])
-        x = s[0] * s[1] * c[2] + c[0] * c[1] * s[2]
-        y = s[0] * c[1] * c[2] + c[0] * s[1] * s[2]
-        z = c[0] * s[1] * c[2] - s[0] * c[1] * s[2]
-      return cls([w,x,y,z])
 
 
 # Modified Method to calculate Quaternion from Orientation Matrix,
@@ -460,49 +370,18 @@ class Quaternion:
       if m.shape != (3,3) and np.prod(m.shape) == 9:
         m = m.reshape(3,3)
 
-      tr = np.trace(m)
+      # Rowenhorst_etal2015 MSMSE: value of P is selected as -1
-      if tr > 1e-8:
+      P = -1.0
-        s = math.sqrt(tr + 1.0)*2.0
+      w =  0.5*math.sqrt(1.+m[0,0]+m[1,1]+m[2,2])
+      x = P*0.5*math.sqrt(1.+m[0,0]-m[1,1]-m[2,2])
+      y = P*0.5*math.sqrt(1.-m[0,0]+m[1,1]-m[2,2])
+      z = P*0.5*math.sqrt(1.-m[0,0]-m[1,1]+m[2,2])
 
-        return cls(
+      x *= -1 if m[2,1] < m[1,2] else 1
-          [ s*0.25,
+      y *= -1 if m[0,2] < m[2,0] else 1
-            (m[2,1] - m[1,2])/s,
+      z *= -1 if m[1,0] < m[0,1] else 1
-            (m[0,2] - m[2,0])/s,
-            (m[1,0] - m[0,1])/s,
-          ])
 
-      elif m[0,0] > m[1,1] and m[0,0] > m[2,2]:
+      return cls(quat=np.array([w,x,y,z])/math.sqrt(w**2 + x**2 + y**2 + z**2))
-        t = m[0,0] - m[1,1] - m[2,2] + 1.0
-        s = 2.0*math.sqrt(t)
-
-        return cls(
-          [ (m[2,1] - m[1,2])/s,
-            s*0.25,
-            (m[0,1] + m[1,0])/s,
-            (m[2,0] + m[0,2])/s,
-          ])
-
-      elif m[1,1] > m[2,2]:
-        t = -m[0,0] + m[1,1] - m[2,2] + 1.0
-        s = 2.0*math.sqrt(t)
-
-        return cls(
-          [ (m[0,2] - m[2,0])/s,
-            (m[0,1] + m[1,0])/s,
-            s*0.25,
-            (m[1,2] + m[2,1])/s,
-          ])
-
-      else:
-        t = -m[0,0] - m[1,1] + m[2,2] + 1.0
-        s = 2.0*math.sqrt(t)
-
-        return cls(
-          [ (m[1,0] - m[0,1])/s,
-            (m[2,0] + m[0,2])/s,
-            (m[1,2] + m[2,1])/s,
-            s*0.25,
-          ])
 
 
     @classmethod
@@ -516,36 +395,30 @@ class Quaternion:
         assert isinstance(q1, Quaternion) and isinstance(q2, Quaternion)
         Q = cls()
 
-        costheta = q1.w * q2.w + q1.x * q2.x + q1.y * q2.y + q1.z * q2.z
+        costheta = q1.q*q2.q + np.dot(q1.p,q2.p)
         if costheta < 0.:
             costheta = -costheta
             q1 = q1.conjugated()
-        elif costheta > 1:
+        elif costheta > 1.:
-            costheta = 1
+            costheta = 1.
 
         theta = math.acos(costheta)
         if abs(theta) < 0.01:
-            Q.w = q2.w
+            Q.q = q2.q
-            Q.x = q2.x
+            Q.p = q2.p
-            Q.y = q2.y
-            Q.z = q2.z
             return Q
 
         sintheta = math.sqrt(1.0 - costheta * costheta)
         if abs(sintheta) < 0.01:
-            Q.w = (q1.w + q2.w) * 0.5
+            Q.q = (q1.q + q2.q) * 0.5
-            Q.x = (q1.x + q2.x) * 0.5
+            Q.p = (q1.p + q2.p) * 0.5
-            Q.y = (q1.y + q2.y) * 0.5
-            Q.z = (q1.z + q2.z) * 0.5
             return Q
 
-        ratio1 = math.sin((1 - t) * theta) / sintheta
+        ratio1 = math.sin((1.0 - t) * theta) / sintheta
-        ratio2 = math.sin(t * theta) / sintheta
+        ratio2 = math.sin(       t  * theta) / sintheta
 
-        Q.w = q1.w * ratio1 + q2.w * ratio2
+        Q.q = q1.q * ratio1 + q2.q * ratio2
-        Q.x = q1.x * ratio1 + q2.x * ratio2
+        Q.p = q1.p * ratio1 + q2.p * ratio2
-        Q.y = q1.y * ratio1 + q2.y * ratio2
-        Q.z = q1.z * ratio1 + q2.z * ratio2
         return Q
 
 
@@ -571,7 +444,7 @@ class Symmetry:
 
   def __repr__(self):
     """Readbable string"""
-    return '%s' % (self.lattice)
+    return '{}'.format(self.lattice)
 
 
   def __eq__(self, other):
@@ -584,7 +457,7 @@ class Symmetry:
 
   def __cmp__(self,other):
     """Linear ordering"""
-    myOrder = Symmetry.lattices.index(self.lattice)
+    myOrder    = Symmetry.lattices.index(self.lattice)
     otherOrder = Symmetry.lattices.index(other.lattice)
     return (myOrder > otherOrder) - (myOrder < otherOrder)
 
@@ -663,7 +536,7 @@ class Symmetry:
                             quaternion,
                             who = []):
     """List of symmetrically equivalent quaternions based on own symmetry."""
-    return [quaternion*q for q in self.symmetryQuats(who)]
+    return [q*quaternion for q in self.symmetryQuats(who)]
 
 
   def inFZ(self,R):
@@ -780,7 +653,7 @@ class Symmetry:
       else:
         return True
 
-    v = np.array(vector,dtype = float)
+    v = np.array(vector,dtype=float)
     if proper:                                                                                      # check both improper ...
       theComponents = np.dot(basis['improper'],v)
       inSST = np.all(theComponents >= 0.0)
@@ -795,10 +668,10 @@ class Symmetry:
     if color:                                                                                       # have to return color array
       if inSST:
         rgb = np.power(theComponents/np.linalg.norm(theComponents),0.5)                             # smoothen color ramps
-        rgb = np.minimum(np.ones(3,'d'),rgb)                                                        # limit to maximum intensity
+        rgb = np.minimum(np.ones(3,dtype=float),rgb)                                                        # limit to maximum intensity
         rgb /= max(rgb)                                                                             # normalize to (HS)V = 1
       else:
-        rgb = np.zeros(3,'d')
+        rgb = np.zeros(3,dtype=float)
       return (inSST,rgb)
     else:
       return inSST
@@ -829,7 +702,7 @@ class Orientation:
       else:
         self.quaternion = Quaternion.fromRandom(randomSeed=random)
     elif isinstance(Eulers, np.ndarray) and Eulers.shape == (3,):                                   # based on given Euler angles
-      self.quaternion = Quaternion.fromEulers(Eulers,type='bunge',degrees=degrees)
+      self.quaternion = Quaternion.fromEulers(Eulers,degrees=degrees)
     elif isinstance(matrix, np.ndarray) :                                                           # based on given rotation matrix
       self.quaternion = Quaternion.fromMatrix(matrix)
     elif isinstance(angleAxis, np.ndarray) and angleAxis.shape == (4,):                             # based on given angle and rotation axis
@@ -838,8 +711,9 @@ class Orientation:
       self.quaternion = Quaternion.fromRodrigues(Rodrigues)
     elif isinstance(quaternion, Quaternion):                                                        # based on given quaternion
       self.quaternion = quaternion.homomorphed()
-    elif isinstance(quaternion, np.ndarray) and quaternion.shape == (4,):                           # based on given quaternion-like array
+    elif (isinstance(quaternion, np.ndarray) and quaternion.shape == (4,)) or \
-      self.quaternion = Quaternion(quaternion).homomorphed()
+         (isinstance(quaternion, list)       and len(quaternion)  ==  4  ):                         # based on given quaternion-like array
+      self.quaternion = Quaternion(quat=quaternion).homomorphed()
 
     self.symmetry = Symmetry(symmetry)
 
@@ -852,19 +726,20 @@ class Orientation:
 
   def __repr__(self):
     """Value as all implemented representations"""
-    return 'Symmetry: %s\n' % (self.symmetry) + \
+    return '\n'.join([
-           'Quaternion: %s\n' % (self.quaternion) + \
+              'Symmetry: {}'.format(self.symmetry),
-           'Matrix:\n%s\n' % ( '\n'.join(['\t'.join(map(str,self.asMatrix()[i,:])) for i in range(3)]) ) + \
+              'Quaternion: {}'.format(self.quaternion),
-           'Bunge Eulers / deg: %s' % ('\t'.join(map(str,self.asEulers('bunge',degrees=True))) )
+              'Matrix:\n{}'.format( '\n'.join(['\t'.join(list(map(str,self.asMatrix()[i,:]))) for i in range(3)]) ),
+              'Bunge Eulers / deg: {}'.format('\t'.join(list(map(str,self.asEulers(degrees=True)))) ),
+              ])
 
   def asQuaternion(self):
     return self.quaternion.asList()
 
   def asEulers(self,
-               type = 'bunge',
                degrees = False,
-               standardRange = False):
+              ):
-    return self.quaternion.asEulers(type, degrees, standardRange)
+    return self.quaternion.asEulers(degrees)
   eulers = property(asEulers)
 
   def asRodrigues(self):
@@ -912,13 +787,13 @@ class Orientation:
     """
     if self.symmetry != other.symmetry: raise TypeError('disorientation between different symmetry classes not supported yet.')
 
-    misQ = self.quaternion.conjugated()*other.quaternion
+    misQ = other.quaternion*self.quaternion.conjugated()
     mySymQs    =  self.symmetry.symmetryQuats() if SST else self.symmetry.symmetryQuats()[:1]       # take all or only first sym operation
     otherSymQs = other.symmetry.symmetryQuats()
     
     for i,sA in enumerate(mySymQs):
       for j,sB in enumerate(otherSymQs):
-        theQ = sA.conjugated()*misQ*sB
+        theQ = sB*misQ*sA.conjugated()
         for k in range(2):
           theQ.conjugate()
           breaker = self.symmetry.inFZ(theQ) \
@@ -929,7 +804,7 @@ class Orientation:
 
 # disorientation, own sym, other sym, self-->other: True, self<--other: False
     return (Orientation(quaternion = theQ,symmetry = self.symmetry.lattice),
-            i,j,k == 1)                                                                             
+            i,j, k == 1)                                                                             
 
 
   def inversePole(self,
@@ -939,10 +814,10 @@ class Orientation:
     """Axis rotated according to orientation (using crystal symmetry to ensure location falls into SST)"""
     if SST:                                                                                         # pole requested to be within SST
       for i,q in enumerate(self.symmetry.equivalentQuaternions(self.quaternion)):                   # test all symmetric equivalent quaternions
-        pole = q.conjugated()*axis                                                                  # align crystal direction to axis
+        pole = q*axis                                                                               # align crystal direction to axis
         if self.symmetry.inSST(pole,proper): break                                                  # found SST version
     else:
-      pole = self.quaternion.conjugated()*axis                                                      # align crystal direction to axis
+      pole = self.quaternion*axis                                                                   # align crystal direction to axis
 
     return (pole,i if SST else 0)
 
@@ -951,7 +826,7 @@ class Orientation:
     color = np.zeros(3,'d')
 
     for q in self.symmetry.equivalentQuaternions(self.quaternion):
-      pole = q.conjugated()*axis                                                                    # align crystal direction to axis
+      pole = q*axis                                                                                 # align crystal direction to axis
       inSST,color = self.symmetry.inSST(pole,color=True)
       if inSST: break
 
@@ -986,7 +861,7 @@ class Orientation:
       M = closest.quaternion.asM() * n if i == 0 else M + closest.quaternion.asM() * n              # noqa add (multiples) of this orientation to average noqa
     eig, vec = np.linalg.eig(M/N)
 
-    return Orientation(quaternion = Quaternion(quatArray = np.real(vec.T[eig.argmax()])),
+    return Orientation(quaternion = Quaternion(quat = np.real(vec.T[eig.argmax()])),
                        symmetry = reference.symmetry.lattice)
 
 

lib/damask/solver/marc.py

@@ -8,43 +8,25 @@ class Marc(Solver):
 
   def __init__(self):
     self.solver = 'Marc'
-    self.releases = { \
-              '2017':  ['linux64',''],
-              '2016':  ['linux64',''],
-             }
 
 
 #--------------------------
   def version(self):
-    import os,damask.environment
+    import damask.environment
 
-    MSCpath = damask.environment.Environment().options['MSC_ROOT']
+    return damask.environment.Environment().options['MARC_VERSION']
-    
-    for release,subdirs in sorted(list(self.releases.items()),reverse=True):
-      for subdir in subdirs:
-        path = '%s/mentat%s/shlib/%s'%(MSCpath,release,subdir)
-        if os.path.exists(path): return release
-        else: continue
-    
-    return ''
       
     
 #--------------------------
-  def libraryPath(self,releases = []):
+  def libraryPath(self,release = ''):
     import os,damask.environment
 
-    MSCpath = damask.environment.Environment().options['MSC_ROOT']
+    MSCpath     = damask.environment.Environment().options['MSC_ROOT']
+    if len(release) == 0: release = self.version()
     
-    if len(releases) == 0: releases = list(self.releases.keys())
+    path = '{}/mentat{}/shlib/linux64'.format(MSCpath,release)
-    if type(releases) is not list: releases = [releases]
-    for release in sorted(releases,reverse=True):
-      if release not in self.releases: continue
-      for subdir in self.releases[release]:
-        libPath = '%s/mentat%s/shlib/%s'%(MSCpath,release,subdir)
-        if os.path.exists(libPath): return libPath
-        else: continue
 
-    return ''
+    return path if os.path.exists(path) else ''
 
 
 #--------------------------
@@ -52,11 +34,11 @@ class Marc(Solver):
     import os,damask.environment
 
     MSCpath = damask.environment.Environment().options['MSC_ROOT']
-    
     if len(release) == 0: release = self.version()
+
     path = '%s/marc%s/tools'%(MSCpath,release)
-    if os.path.exists(path): return path
+
-    else: return ''
+    return path if os.path.exists(path) else ''
   
 
 #--------------------------
@@ -67,31 +49,25 @@ class Marc(Solver):
                  logfile      = None,
                  compile      = False,
                  optimization ='',
-                 openMP       = False
                 ):
 
     import os,damask.environment
     import subprocess,shlex
     
     if len(release) == 0: release = self.version()
-
-    if release not in self.releases:
-      raise Exception("Unknown MSC.Marc Version %s"%release)
-      
-
     damaskEnv = damask.environment.Environment()
     
-    user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc')                                   # might be updated if special version (symlink) is found
+    user = 'not found'
+
     if compile:
-      if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s.f90'%release)):
+      if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}.f90'.format(release))):
-        user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s'%release)
+        user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}'.format(release))
     else:
-      if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s.marc'%release)):
+      if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}.marc'.format(release))):
-        user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc%s'%release)
+        user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}'.format(release))
 
     # Define options [see Marc Installation and Operation Guide, pp 23]
-    script = 'run_damask%s'%({False:'',True:'_'}[optimization!='' or openMP])
+    script = 'run_damask_{}mp'.format(optimization)
-    script =  script+'%s%s'%({False:'',True:optimization}[optimization!=''],{False:'',True:'mp'}[openMP])
     
     cmd = os.path.join(self.toolsPath(release),script) + \
           ' -jid ' + model + '_' + job + \
@@ -100,24 +76,24 @@ class Marc(Solver):
     if compile: cmd += ' -u ' + user+'.f90' + ' -save y'
     else:       cmd += ' -prog ' + user
 
-    print('job submission with%s compilation: %s'%({False:'out',True:''}[compile],user))
+    print('job submission with{} compilation: {}'.format({False:'out',True:''}[compile],user))
     if logfile:
       log = open(logfile, 'w')
     print(cmd)
-    self.p = subprocess.Popen(shlex.split(cmd),stdout = log,stderr = subprocess.STDOUT)
+    process = subprocess.Popen(shlex.split(cmd),stdout = log,stderr = subprocess.STDOUT)
     log.close()
-    self.p.wait()
+    process.wait()
       
 #--------------------------
   def exit_number_from_outFile(self,outFile=None):
     import string
     exitnumber = -1
     fid_out = open(outFile,'r')
-    for ln in fid_out:
+    for line in fid_out:
-      if (string.find(ln,'tress iteration') is not -1):
+      if (string.find(line,'tress iteration') is not -1):
-        print(ln)
+        print(line)
-      elif (string.find(ln,'Exit number') is not -1):
+      elif (string.find(line,'Exit number') is not -1):
-        substr = ln[string.find(ln,'Exit number'):len(ln)]
+        substr = line[string.find(line,'Exit number'):len(line)]
         exitnumber = int(substr[12:16])
 
     fid_out.close()

lib/damask/test/test.py

@@ -384,10 +384,10 @@ class Test():
     while table0.data_read():                                                  # read next data line of ASCII table
       if line0 not in skipLines:
         for i in range(dataLength):
-          myData = np.array(map(float,table0.data[column[0][i]:\
+          myData = np.array(list(map(float,table0.data[column[0][i]:\
-                                                  column[0][i]+length[i]]),'d')
+                                                       column[0][i]+length[i]])),'d')
-          normData = np.array(map(float,table0.data[normColumn[i]:\
+          normData = np.array(list(map(float,table0.data[normColumn[i]:\
-                                                    normColumn[i]+normLength[i]]),'d')
+                                                         normColumn[i]+normLength[i]])),'d')
           data[i] = np.append(data[i],np.reshape(myData,shape[i]))
           if normType == 'pInf':
             norm[i] = np.append(norm[i],np.max(np.abs(normData)))
@@ -410,8 +410,8 @@ class Test():
     while table1.data_read():                                                  # read next data line of ASCII table
       if line1 not in skipLines:
         for i in range(dataLength):
-          myData = np.array(map(float,table1.data[column[1][i]:\
+          myData = np.array(list(map(float,table1.data[column[1][i]:\
-                                                  column[1][i]+length[i]]),'d')
+                                                       column[1][i]+length[i]])),'d')
           maxError[i] = max(maxError[i],np.linalg.norm(np.reshape(myData-data[i][line1-len(skipLines),:],shape[i]))/
                                                                                    norm[i][line1-len(skipLines)])
       line1 +=1

processing/post/addCalculation.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,re,sys,collections

processing/post/addCauchy.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/addCompatibilityMismatch.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os

processing/post/addCurl.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math
@@ -49,7 +49,7 @@ def curlFFT(geomdim,field):
 
   curl_fourier = np.einsum(einsums[n],e,k_s,field_fourier)*TWOPIIMG
 
-  return np.fft.irfftn(curl_fourier,axes=(0,1,2),s=shapeFFT).reshape([N,n])
+  return np.fft.irfftn(curl_fourier,s=shapeFFT,axes=(0,1,2)).reshape([N,n])
 
 
 # --------------------------------------------------------------------

processing/post/addDeterminant.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/addDeviator.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/addDisplacement.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math

processing/post/addDivergence.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math
@@ -45,7 +45,7 @@ def divFFT(geomdim,field):
 
   div_fourier = np.einsum(einsums[n],k_s,field_fourier)*TWOPIIMG
 
-  return np.fft.irfftn(div_fourier,axes=(0,1,2),s=shapeFFT).reshape([N,n/3])
+  return np.fft.irfftn(div_fourier,s=shapeFFT,axes=(0,1,2)).reshape([N,n//3])
 
 
 # --------------------------------------------------------------------

processing/post/addEhkl.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/addEuclideanDistance.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,itertools

processing/post/addGaussian.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/addGradient.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math
@@ -45,7 +45,7 @@ def gradFFT(geomdim,field):
   k_s = np.concatenate((ki[:,:,:,None],kj[:,:,:,None],kk[:,:,:,None]),axis = 3).astype('c16')                           
   grad_fourier = np.einsum(einsums[n],field_fourier,k_s)*TWOPIIMG
 
-  return np.fft.irfftn(grad_fourier,axes=(0,1,2),s=shapeFFT).reshape([N,3*n])
+  return np.fft.irfftn(grad_fourier,s=shapeFFT,axes=(0,1,2)).reshape([N,3*n])
 
 
 # --------------------------------------------------------------------

processing/post/addGrainID.py

@@ -200,9 +200,9 @@ for name in filenames:
       if gID != -1 and gID not in alreadyChecked:                                                   # indexed point belonging to a grain not yet tested?
         alreadyChecked[gID] = True                                                                  # remember not to check again
         disorientation = o.disorientation(orientations[gID],SST = False)[0]                         # compare against other orientation
-        if disorientation.quaternion.w >  cos_disorientation:                                       # within threshold ...
+        if disorientation.quaternion.q >  cos_disorientation:                                       # within threshold ...
           candidates.append(gID)                                                                    # remember as potential candidate
-          if disorientation.quaternion.w >= bestDisorientation.w:                                   # ... and better than current best? 
+          if disorientation.quaternion.q >= bestDisorientation.q:                                   # ... and better than current best? 
             matched = True
             matchedID = gID                                                                         # remember that grain
             bestDisorientation = disorientation.quaternion

processing/post/addIPFcolor.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math

processing/post/addIndexed.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/addNorm.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math

processing/post/addOrientations.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math
@@ -169,7 +169,7 @@ for name in filenames:
     for output in options.output:
       if   output == 'quaternion': table.data_append(o.asQuaternion())
       elif output == 'rodrigues':  table.data_append(o.asRodrigues())
-      elif output == 'eulers':     table.data_append(o.asEulers('Bunge', degrees=options.degrees))
+      elif output == 'eulers':     table.data_append(o.asEulers(degrees=options.degrees))
     outputAlive = table.data_write()                                                                # output processed line
 
 # ------------------------------------------ output finalization -----------------------------------  

processing/post/addPK2.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/addSchmidfactors.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math
@@ -190,27 +190,27 @@ if np.sum(input) != 1: parser.error('needs exactly one input format.')
                          (options.quaternion,4,'quaternion'),
                         ][np.where(input)[0][0]]                                                    # select input label that was requested
 
-c_direction = np.zeros((len(slipSystems[options.lattice]),3),'f')
+slip_direction = np.zeros((len(slipSystems[options.lattice]),3),'f')
-c_normal    = np.zeros_like(c_direction)
+slip_normal    = np.zeros_like(slip_direction)
 
 
 if options.lattice in latticeChoices[:2]:
-  c_direction = slipSystems[options.lattice][:,:3]
+  slip_direction = slipSystems[options.lattice][:,:3]
-  c_normal    = slipSystems[options.lattice][:,3:]
+  slip_normal    = slipSystems[options.lattice][:,3:]
 elif options.lattice == latticeChoices[2]:
   # convert 4 Miller index notation of hex to orthogonal 3 Miller index notation
-  for i in range(len(c_direction)):
+  for i in range(len(slip_direction)):
-    c_direction[i] = np.array([slipSystems['hex'][i,0]*1.5,
+    slip_direction[i] = np.array([slipSystems['hex'][i,0]*1.5,
                               (slipSystems['hex'][i,0] + 2.*slipSystems['hex'][i,1])*0.5*np.sqrt(3),
                                slipSystems['hex'][i,3]*options.CoverA,
                               ])
-    c_normal[i]    = np.array([slipSystems['hex'][i,4],
+    slip_normal[i]    = np.array([slipSystems['hex'][i,4],
                               (slipSystems['hex'][i,4] + 2.*slipSystems['hex'][i,5])/np.sqrt(3),
                                slipSystems['hex'][i,7]/options.CoverA,
                               ])
 
-c_direction /= np.tile(np.linalg.norm(c_direction,axis=1),(3,1)).T
+slip_direction /= np.tile(np.linalg.norm(slip_direction,axis=1),(3,1)).T
-c_normal    /= np.tile(np.linalg.norm(c_normal   ,axis=1),(3,1)).T
+slip_normal    /= np.tile(np.linalg.norm(slip_normal   ,axis=1),(3,1)).T
 
 # --- loop over input files ------------------------------------------------------------------------
 
@@ -244,7 +244,7 @@ for name in filenames:
                        .format(       id = i+1,
                                   normal = theNormal,
                                direction = theDirection,
-                              ) for i,(theNormal,theDirection) in enumerate(zip(c_normal,c_direction))])
+                              ) for i,(theNormal,theDirection) in enumerate(zip(slip_normal,slip_direction))])
   table.head_write()
 
 # ------------------------------------------ process data ------------------------------------------
@@ -262,9 +262,9 @@ for name in filenames:
     elif inputtype == 'quaternion':
       o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))),)
 
-    rotForce  = o.quaternion.conjugated() * force
+
-    rotNormal = o.quaternion.conjugated() * normal
+    table.data_append(  np.abs(  np.sum(slip_direction * (o.quaternion * force) ,axis=1) \
-    table.data_append(np.abs(np.sum(c_direction*rotForce,axis=1) * np.sum(c_normal*rotNormal,axis=1)))
+                               * np.sum(slip_normal    * (o.quaternion * normal),axis=1)))
     outputAlive = table.data_write()                                                                # output processed line
 
 # ------------------------------------------ output finalization -----------------------------------  

processing/post/addSpectralDecomposition.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/addStrainTensors.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/averageDown.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys
@@ -94,11 +94,9 @@ for name in filenames:
 
   if (any(options.grid) == 0 or any(options.size) == 0.0):
     grid,size = damask.util.coordGridAndSize(table.data[:,table.label_indexrange(options.pos)])
-
   else:
     grid   = np.array(options.grid,'i')
     size   = np.array(options.size,'d')
-    origin = np.zeros(3,'d')
 
   packing = np.where(grid == 1,1,packing)                                                           # reset packing to 1 where grid==1
   shift   = np.where(grid == 1,0,shift)                                                             # reset   shift to 0 where grid==1
@@ -113,7 +111,7 @@ for name in filenames:
                           -shift[2],axis = 2),
                   size = list(packing) + [1],
                   mode = 'wrap',
-                  origin = list(-(packing/2)) + [0])\
+                  origin = list(-(packing//2)) + [0])\
                   [::packing[0],::packing[1],::packing[2],:].reshape((packedGrid.prod(),table.data.shape[1]),order = 'F')
 
   
@@ -121,15 +119,15 @@ for name in filenames:
 
 #--- generate grid --------------------------------------------------------------------------------
 
-  x = (0.5 + shift[0] + np.arange(packedGrid[0],dtype=float))/packedGrid[0]*size[0] + origin[0]
+  x = (0.5 + shift[0] + np.arange(packedGrid[0],dtype=float))/packedGrid[0]*size[0]
-  y = (0.5 + shift[1] + np.arange(packedGrid[1],dtype=float))/packedGrid[1]*size[1] + origin[1]
+  y = (0.5 + shift[1] + np.arange(packedGrid[1],dtype=float))/packedGrid[1]*size[1]
-  z = (0.5 + shift[2] + np.arange(packedGrid[2],dtype=float))/packedGrid[2]*size[2] + origin[2]
+  z = (0.5 + shift[2] + np.arange(packedGrid[2],dtype=float))/packedGrid[2]*size[2]
 
   xx = np.tile(          x,                packedGrid[1]* packedGrid[2])
   yy = np.tile(np.repeat(y,packedGrid[0]                ),packedGrid[2])
   zz =         np.repeat(z,packedGrid[0]*packedGrid[1])
 
-  table.data[:,table.label_indexragen(options.pos)] = np.squeeze(np.dstack((xx,yy,zz)))
+  table.data[:,table.label_indexrange(options.pos)] = np.squeeze(np.dstack((xx,yy,zz)))
 
 # ------------------------------------------ output result -----------------------------------------  
 

processing/post/filterTable.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,re,sys,fnmatch

processing/post/perceptualUniformColorMap.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import sys,os

processing/post/permuteData.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys

processing/post/postResults.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math,re,time,struct
@@ -135,7 +135,7 @@ class MPIEspectral_result:    # mimic py_post result object
     if self.N_element_scalars is None:
       self.N_element_scalars = self._keyedPackedArray('materialpoint_sizeResults',count=1,type='i')[0]
 
-    self.N_positions  = (self.filesize-self.dataOffset)/(self.N_elements*self.N_element_scalars*8)
+    self.N_positions  = (self.filesize-self.dataOffset)//(self.N_elements*self.N_element_scalars*8)
     self.N_increments = 1                                                    # add zero'th entry
     for i in range(self.N_loadcases):
       self.N_increments += self._increments[i]//self._frequencies[i]
@@ -244,9 +244,9 @@ class MPIEspectral_result:    # mimic py_post result object
     a = self.grid[0]+1
     b = self.grid[1]+1
     c = self.grid[2]+1
-    return vector([self.size[0] *       (n%a) / self.grid[0],
+    return vector([self.size[0] *         (n%a) / self.grid[0],
-                   self.size[1] *   ((n/a)%b) / self.grid[1],
+                   self.size[1] *    ((n//a)%b) / self.grid[1],
-                   self.size[2] * ((n/a/b)%c) / self.grid[2],
+                   self.size[2] * ((n//a//b)%c) / self.grid[2],
             ])
 
   def element_sequence(self,e):
@@ -258,7 +258,7 @@ class MPIEspectral_result:    # mimic py_post result object
   def element(self,e):
     a = self.grid[0]+1
     b = self.grid[1]+1
-    basenode = 1 + e+e/self.grid[0] + e/self.grid[0]/self.grid[1]*a
+    basenode = 1 + e+e//self.grid[0] + e//self.grid[0]//self.grid[1]*a
     basenode2 = basenode+a*b
     return (element([basenode ,basenode +1,basenode +a+1,basenode +a,
                     basenode2 ,basenode2+1,basenode2+a+1,basenode2+a,
@@ -434,17 +434,17 @@ def mapIncremental(label, mapping, N, base, new):
               '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
+    mapped = list(map(theMap[mapping],[N for i in range(len(base))],base,new))                        # map one of the standard functions to data
     if label.lower() == 'orientation':                                          # orientation is special case:...
       orientationNorm = math.sqrt(sum([q*q for q in mapped]))                   # ...calc norm of average quaternion
-      mapped = map(lambda x: x/orientationNorm, mapped)                         # ...renormalize quaternion
+      mapped = list(map(lambda x: x/orientationNorm, mapped))                         # ...renormalize quaternion
   else:
     try:
-      mapped = eval('map(%s,[N]*len(base),base,new)'%mapping)                   # map user defined function to colums in chunks
+      mapped = list(eval('map(%s,[N for i in range(len(base))],base,new)'%mapping))                   # map user defined function to colums in chunks
     except:
-      mapped = ['nan']*len(base)
+      mapped = ['nan' for i in range(len(base))]
 
-  return mapped
+  return list(mapped)
 
 
 
@@ -674,6 +674,9 @@ parser.add_option('-p','--type', dest='filetype',
 parser.add_option('-q','--quiet', dest='verbose',
                   action = 'store_false',
                   help = 'suppress verbose output')
+parser.add_option('--verbose', dest='verbose',
+                  action = 'store_true',
+                  help = 'enable verbose output')
 
 group_material = OptionGroup(parser,'Material identifier')
 
@@ -715,7 +718,7 @@ parser.add_option_group(group_general)
 parser.add_option_group(group_special)
 
 parser.set_defaults(info = False,
-                    verbose = True,
+                    verbose = False,
                     legacy = False,
                     nodal = False,
                     prefix = '',
@@ -1164,14 +1167,12 @@ for incCount,position in enumerate(locations):     # walk through locations
       file.write('\t'.join(standard + header) + '\n')
       headerWritten = True
 
-    file.write('\t'.join(map(str,[p.increment] + \
+    file.write('\t'.join(list(map(str,[p.increment] + \
                                  {True:[p.time],False:[]}[options.time] + \
                                  group[0] + \
                                  mappedResult)
-                        ) + '\n')
+                        )) + '\n')
 
 if fileOpen:
   file.close()
 
-
-# ---------------------------       DONE     --------------------------------

processing/post/reLabel.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,re
@@ -66,7 +66,7 @@ for name in filenames:
     for i,index in enumerate(indices):
       if index == -1: remarks.append('label "{}" not present...'.format(options.label[i]))
       else:
-        m = pattern[dimensions[i]>1].match(table.tags[index])                                       # isolate label name
+        m = pattern[int(dimensions[i]>1)].match(table.tags[index])                                  # isolate label name
         for j in range(dimensions[i]):
           table.tags[index+j] = table.tags[index+j].replace(m.group(2),options.substitute[i])       # replace name with substitute
 

processing/post/rotateData.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys,math

processing/post/scaleData.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2.7
+#!/usr/bin/env python3
 # -*- coding: UTF-8 no BOM -*-
 
 import os,sys