Merge remote-tracking branch 'origin/development' into 42-new-coding-style-for-homogenization

.gitlab-ci.yml

@@ -29,6 +29,11 @@ before_script:
     done
   - source $DAMASKROOT/env/DAMASK.sh
   - cd $DAMASKROOT/PRIVATE/testing
+  - echo Job start:" $(date)"
+
+###################################################################################################
+after_script:
+  - echo Job end:" $(date)"
 
 ###################################################################################################
 variables:
@@ -47,6 +52,7 @@ variables:
   # ===============================================================================================
   # ++++++++++++ Compiler ++++++++++++++++++++++++++++++++++++++++++++++
   IntelCompiler16_0:               "Compiler/Intel/16.0 Libraries/IMKL/2016"
+  IntelCompiler16_4:               "Compiler/Intel/16.4 Libraries/IMKL/2016-4"
   IntelCompiler17_0:               "Compiler/Intel/17.0 Libraries/IMKL/2017"
   IntelCompiler18_1:               "Compiler/Intel/18.1 Libraries/IMKL/2018"
   GNUCompiler7_3:                  "Compiler/GNU/7.3"
@@ -54,18 +60,17 @@ variables:
   IntelCompiler:                   "$IntelCompiler18_1"
   GNUCompiler:                     "$GNUCompiler7_3"
   # ++++++++++++ MPI +++++++++++++++++++++++++++++++++++++++++++++++++++
-  MPICH3_2Intel17_0:               "MPI/Intel/17.0/MPICH/3.2"
   MPICH3_2Intel18_1:               "MPI/Intel/18.1/MPICH/3.2.1"
   MPICH3_2GNU7_3:                  "MPI/GNU/7.3/MPICH/3.2.1"
   # ------------ Defaults ----------------------------------------------
-  MPICH_GNU:                       "$MPICH3_2GNU7_3"
   MPICH_Intel:                     "$MPICH3_2Intel18_1"
+  MPICH_GNU:                       "$MPICH3_2GNU7_3"
   # ++++++++++++ PETSc +++++++++++++++++++++++++++++++++++++++++++++++++
-  PETSc3_9_1MPICH3_2Intel18_1:     "Libraries/PETSc/3.9.1/Intel-18.1-MPICH-3.2.1"
+  PETSc3_10_0MPICH3_2Intel18_1:    "Libraries/PETSc/3.10.0/Intel-18.1-MPICH-3.2.1"
-  PETSc3_9_1MPICH3_2GNU7_3:        "Libraries/PETSc/3.9.1/GNU-7.3-MPICH-3.2.1"
+  PETSc3_10_0MPICH3_2GNU7_3:       "Libraries/PETSc/3.10.0/GNU-7.3-MPICH-3.2.1"
   # ------------ Defaults ----------------------------------------------
-  PETSc_MPICH_Intel:               "$PETSc3_9_1MPICH3_2Intel18_1"
+  PETSc_MPICH_Intel:               "$PETSc3_10_0MPICH3_2Intel18_1"
-  PETSc_MPICH_GNU:                 "$PETSc3_9_1MPICH3_2GNU7_3"
+  PETSc_MPICH_GNU:                 "$PETSc3_10_0MPICH3_2GNU7_3"
   # ++++++++++++ FEM +++++++++++++++++++++++++++++++++++++++++++++++++++
   Abaqus2017:                      "FEM/Abaqus/2017"
   MSC2017:                         "FEM/MSC/2017"
@@ -347,7 +352,7 @@ TextureComponents:
 Marc_compileIfort2017:
   stage: compileMarc2017
   script:
-    - module load $IntelCompiler17_0 $MSC2017
+    - module load $IntelCompiler16_4 $MSC2017
     - Marc_compileIfort/test.py -m 2017
   except:
     - master
@@ -357,7 +362,7 @@ Marc_compileIfort2017:
 Hex_elastic:
   stage: marc
   script:
-    - module load $IntelCompiler17_0 $MSC
+    - module load $IntelCompiler16_4 $MSC
     - Hex_elastic/test.py
   except:
     - master
@@ -366,7 +371,7 @@ Hex_elastic:
 CubicFCC_elastic:
   stage: marc
   script:
-    - module load $IntelCompiler17_0 $MSC
+    - module load $IntelCompiler16_4 $MSC
     - CubicFCC_elastic/test.py
   except:
     - master
@@ -375,7 +380,7 @@ CubicFCC_elastic:
 CubicBCC_elastic:
   stage: marc
   script:
-    - module load $IntelCompiler17_0 $MSC
+    - module load $IntelCompiler16_4 $MSC
     - CubicBCC_elastic/test.py
   except:
     - master
@@ -384,7 +389,7 @@ CubicBCC_elastic:
 J2_plasticBehavior:
   stage: marc
   script:
-    - module load $IntelCompiler17_0 $MSC
+    - module load $IntelCompiler16_4 $MSC
     - J2_plasticBehavior/test.py
   except:
     - master
@@ -394,7 +399,7 @@ J2_plasticBehavior:
 Abaqus_compile2017:
   stage: compileAbaqus2017
   script:
-    - module load $IntelCompiler16_0 $Abaqus2017
+    - module load $IntelCompiler16_4 $Abaqus2017
     - Abaqus_compileIfort/test.py -a 2017
   except:
     - master
@@ -410,7 +415,7 @@ SpectralExample:
 AbaqusExample:
   stage: example
   script:
-    - module load $IntelCompiler16_0 $Abaqus
+    - module load $IntelCompiler16_4 $Abaqus
     - Abaqus_example/test.py
   only:
     - development

PRIVATE

@@ -1 +1 @@
-Subproject commit fa02113fa7a0af3376648e4320318ec337fe79aa
+Subproject commit 70f135395370b06c424e0dcf163afbd9d8ad24a1

VERSION

@@ -1 +1 @@
-v2.0.2-488-ge0cecd4c
+v2.0.2-756-g7217cdac

examples/.gitignore

@@ -1 +1,9 @@
+*.C_ref
+*.mesh
+*.outputConstitutive
+*.outputCrystallite
+*.outputHomogenization
+*.spectralOut
+*.sta
+*.vt*
 postProc

examples/ConfigFiles/Crystallite_All.config

@@ -5,15 +5,10 @@
 (output) orientation    # quaternion
 (output) eulerangles    # orientation as Bunge triple in degree
 (output) grainrotation  # deviation from initial orientation as axis (1-3) and angle in degree (4) in crystal reference coordinates
-(output) grainrotationx # deviation from initial orientation as angle in degrees around sample reference x axis
+(output) f              # deformation gradient tensor
-(output) grainrotationy # deviation from initial orientation as angle in degrees around sample reference y axis
-(output) grainrotationz # deviation from initial orientation as angle in degrees around sample reference z axis
-(output) f              # deformation gradient tensor; synonyms: "defgrad"
 (output) fe             # elastic deformation gradient tensor
 (output) fp             # plastic deformation gradient tensor
-(output) e              # total strain as Green-Lagrange tensor 
+(output) p              # first Piola-Kichhoff stress tensor
-(output) ee             # elastic strain as Green-Lagrange tensor 
+(output) s              # second Piola-Kichhoff stress tensor
-(output) p              # first Piola-Kichhoff stress tensor; synonyms: "firstpiola", "1stpiola"
-(output) s              # second Piola-Kichhoff stress tensor; synonyms: "tstar", "secondpiola", "2ndpiola"
 (output) lp             # plastic velocity gradient tensor
 (output) elasmatrix     # elastic stiffness matrix

examples/FEM/polyXtal/material.config

@@ -0,0 +1,759 @@
+#-------------------#
+<homogenization>
+#-------------------#
+[SX]
+mech	        none
+
+#-------------------#
+<crystallite>
+#-------------------#
+
+[aLittleSomething]
+(output) f
+(output) p
+
+#-------------------#
+<phase>
+#-------------------#
+
+[Aluminum]
+elasticity              hooke
+plasticity              phenopowerlaw
+
+lattice_structure       fcc
+Nslip                   12                # per family
+Ntwin                   0                # per family
+
+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_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
+
+#-------------------#
+<microstructure>
+#-------------------#
+
+[Grain001]
+crystallite 1
+(constituent)	phase 1	texture   1	fraction 1.0
+
+[Grain002]
+crystallite 1
+(constituent)	phase 1	texture   2	fraction 1.0
+
+[Grain003]
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+
+[Grain040]
+(gauss)	phi1 68.9202	Phi 160.5	phi2 210.862	scatter 0.0	fraction 1.0
+
+[Grain041]
+(gauss)	phi1 51.0398	Phi 82.7291	phi2 74.016	scatter 0.0	fraction 1.0
+
+[Grain042]
+(gauss)	phi1 338.746	Phi 62.7854	phi2 129.362	scatter 0.0	fraction 1.0
+
+[Grain043]
+(gauss)	phi1 204.51	Phi 151.256	phi2 178.89	scatter 0.0	fraction 1.0
+
+[Grain044]
+(gauss)	phi1 122.098	Phi 104.003	phi2 323.04	scatter 0.0	fraction 1.0
+
+[Grain045]
+(gauss)	phi1 106.693	Phi 108.61	phi2 336.935	scatter 0.0	fraction 1.0
+
+[Grain046]
+(gauss)	phi1 118.856	Phi 160.992	phi2 316.152	scatter 0.0	fraction 1.0
+
+[Grain047]
+(gauss)	phi1 177.962	Phi 114.868	phi2 13.6918	scatter 0.0	fraction 1.0
+
+[Grain048]
+(gauss)	phi1 330.273	Phi 174.495	phi2 231.249	scatter 0.0	fraction 1.0
+
+[Grain049]
+(gauss)	phi1 7.31937	Phi 94.7313	phi2 17.8461	scatter 0.0	fraction 1.0
+
+[Grain050]
+(gauss)	phi1 74.3385	Phi 49.9546	phi2 286.482	scatter 0.0	fraction 1.0
+
+[Grain051]
+(gauss)	phi1 326.388	Phi 76.9547	phi2 214.758	scatter 0.0	fraction 1.0
+
+[Grain052]
+(gauss)	phi1 276.024	Phi 72.1242	phi2 275.884	scatter 0.0	fraction 1.0
+
+[Grain053]
+(gauss)	phi1 137.681	Phi 116.99	phi2 6.87047	scatter 0.0	fraction 1.0
+
+[Grain054]
+(gauss)	phi1 200.213	Phi 123.618	phi2 268.84	scatter 0.0	fraction 1.0
+
+[Grain055]
+(gauss)	phi1 7.13702	Phi 56.2015	phi2 119.65	scatter 0.0	fraction 1.0
+
+[Grain056]
+(gauss)	phi1 72.1783	Phi 81.0906	phi2 6.06213	scatter 0.0	fraction 1.0
+
+[Grain057]
+(gauss)	phi1 184.565	Phi 110.01	phi2 239.546	scatter 0.0	fraction 1.0
+
+[Grain058]
+(gauss)	phi1 210.124	Phi 128.631	phi2 8.61611	scatter 0.0	fraction 1.0
+
+[Grain059]
+(gauss)	phi1 290.326	Phi 170.412	phi2 144.269	scatter 0.0	fraction 1.0
+
+[Grain060]
+(gauss)	phi1 204.748	Phi 76.7343	phi2 200.385	scatter 0.0	fraction 1.0
+
+[Grain061]
+(gauss)	phi1 54.3015	Phi 65.9143	phi2 117.373	scatter 0.0	fraction 1.0
+
+[Grain062]
+(gauss)	phi1 261.263	Phi 52.255	phi2 95.9146	scatter 0.0	fraction 1.0
+
+[Grain063]
+(gauss)	phi1 328.054	Phi 51.0778	phi2 24.2782	scatter 0.0	fraction 1.0
+
+[Grain064]
+(gauss)	phi1 163.03	Phi 154.894	phi2 64.126	scatter 0.0	fraction 1.0
+
+[Grain065]
+(gauss)	phi1 183.87	Phi 80.1848	phi2 18.7438	scatter 0.0	fraction 1.0
+
+[Grain066]
+(gauss)	phi1 219.91	Phi 113.727	phi2 126.67	scatter 0.0	fraction 1.0
+
+[Grain067]
+(gauss)	phi1 1.43844	Phi 87.6365	phi2 217.342	scatter 0.0	fraction 1.0
+
+[Grain068]
+(gauss)	phi1 16.6245	Phi 162.07	phi2 43.7899	scatter 0.0	fraction 1.0
+
+[Grain069]
+(gauss)	phi1 16.86	Phi 53.8682	phi2 256.917	scatter 0.0	fraction 1.0
+
+[Grain070]
+(gauss)	phi1 1.01921	Phi 118.449	phi2 307.223	scatter 0.0	fraction 1.0
+
+[Grain071]
+(gauss)	phi1 19.0397	Phi 83.8885	phi2 262.687	scatter 0.0	fraction 1.0
+
+[Grain072]
+(gauss)	phi1 99.799	Phi 77.2307	phi2 84.9727	scatter 0.0	fraction 1.0
+
+[Grain073]
+(gauss)	phi1 234.292	Phi 63.5029	phi2 250.315	scatter 0.0	fraction 1.0
+
+[Grain074]
+(gauss)	phi1 315.529	Phi 106.015	phi2 103.711	scatter 0.0	fraction 1.0
+
+[Grain075]
+(gauss)	phi1 235.595	Phi 110.152	phi2 210.277	scatter 0.0	fraction 1.0
+
+[Grain076]
+(gauss)	phi1 341.907	Phi 17.1839	phi2 332.75	scatter 0.0	fraction 1.0
+
+[Grain077]
+(gauss)	phi1 352.166	Phi 88.6049	phi2 114.964	scatter 0.0	fraction 1.0
+
+[Grain078]
+(gauss)	phi1 342.33	Phi 117.777	phi2 180.346	scatter 0.0	fraction 1.0
+
+[Grain079]
+(gauss)	phi1 224.952	Phi 70.5702	phi2 148.486	scatter 0.0	fraction 1.0
+
+[Grain080]
+(gauss)	phi1 7.71702	Phi 23.6124	phi2 131.591	scatter 0.0	fraction 1.0
+
+[Grain081]
+(gauss)	phi1 65.1024	Phi 138.774	phi2 247.344	scatter 0.0	fraction 1.0
+
+[Grain082]
+(gauss)	phi1 37.6181	Phi 51.5209	phi2 8.4169	scatter 0.0	fraction 1.0
+
+[Grain083]
+(gauss)	phi1 245.335	Phi 53.4543	phi2 52.5205	scatter 0.0	fraction 1.0
+
+[Grain084]
+(gauss)	phi1 259.572	Phi 87.7026	phi2 272.065	scatter 0.0	fraction 1.0
+
+[Grain085]
+(gauss)	phi1 269.39	Phi 103.379	phi2 132.506	scatter 0.0	fraction 1.0
+
+[Grain086]
+(gauss)	phi1 175.156	Phi 119.338	phi2 355.51	scatter 0.0	fraction 1.0
+
+[Grain087]
+(gauss)	phi1 248.11	Phi 39.4772	phi2 310.371	scatter 0.0	fraction 1.0
+
+[Grain088]
+(gauss)	phi1 121.809	Phi 141.465	phi2 10.0736	scatter 0.0	fraction 1.0
+
+[Grain089]
+(gauss)	phi1 2.4357	Phi 47.118	phi2 274.654	scatter 0.0	fraction 1.0
+
+[Grain090]
+(gauss)	phi1 314.188	Phi 134.146	phi2 250.673	scatter 0.0	fraction 1.0
+
+[Grain091]
+(gauss)	phi1 114.815	Phi 121.132	phi2 275.124	scatter 0.0	fraction 1.0
+
+[Grain092]
+(gauss)	phi1 126.699	Phi 99.0325	phi2 320.537	scatter 0.0	fraction 1.0
+
+[Grain093]
+(gauss)	phi1 184.138	Phi 20.1663	phi2 159.314	scatter 0.0	fraction 1.0
+
+[Grain094]
+(gauss)	phi1 296.502	Phi 15.2389	phi2 39.382	scatter 0.0	fraction 1.0
+
+[Grain095]
+(gauss)	phi1 167.8	Phi 151.764	phi2 192.568	scatter 0.0	fraction 1.0
+
+[Grain096]
+(gauss)	phi1 257.822	Phi 133.446	phi2 257.108	scatter 0.0	fraction 1.0
+
+[Grain097]
+(gauss)	phi1 71.6923	Phi 74.5726	phi2 342.575	scatter 0.0	fraction 1.0
+
+[Grain098]
+(gauss)	phi1 176.748	Phi 28.39	phi2 327.375	scatter 0.0	fraction 1.0
+
+[Grain099]
+(gauss)	phi1 121.822	Phi 141.836	phi2 22.6349	scatter 0.0	fraction 1.0
+
+[Grain100]
+(gauss)	phi1 180.151	Phi 109.246	phi2 146.177	scatter 0.0	fraction 1.0

examples/FEM/polyXtal/numerics.config

@@ -0,0 +1,3 @@
+residualStiffness 0.001
+charLength        0.02
+petsc_options -mech_snes_type newtonls -mech_ksp_type fgmres -mech_pc_type ml -mech_ksp_monitor

examples/FEM/polyXtal/tensionZ.load

@@ -0,0 +1,9 @@
+#initial elastic step
+$Loadcase 1 time 0.0005 incs 1 frequency 5
+ Face 1 X 0.01
+ Face 2 X 0.00
+$EndLoadcase
+$Loadcase 2 time 10.0 incs 200 frequency 5
+ Face 1 X 0.01
+ Face 2 X 0.00
+$EndLoadcase

examples/SpectralMethod/.gitignore

@@ -1,8 +0,0 @@
-*.C_ref
-*.mesh
-*.outputConstitutive
-*.outputCrystallite
-*.outputHomogenization
-*.spectralOut
-*.sta
-*.vtk

examples/SpectralMethod/Polycrystal/material.config

@@ -18,8 +18,6 @@ mech	none
 (output) f              # deformation gradient tensor; synonyms: "defgrad"
 (output) fe             # elastic deformation gradient tensor
 (output) fp             # plastic deformation gradient tensor
-(output) e              # total strain as Green-Lagrange tensor 
-(output) ee             # elastic strain as Green-Lagrange tensor 
 (output) p              # first Piola-Kichhoff stress tensor; synonyms: "firstpiola", "1stpiola"
 (output) lp             # plastic velocity gradient tensor
 
@@ -56,7 +54,6 @@ h0_slipslip             75e6
 interaction_slipslip    1 1 1.4 1.4 1.4 1.4
 atol_resistance         1
 
-
 #-------------------#
 <microstructure>
 #-------------------#

installation/mods_MarcMentat/2016/Marc_tools/comp_damask_l

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

installation/mods_MarcMentat/2016/Marc_tools/include_linux64

@@ -481,23 +481,14 @@ else
 fi
 
 # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-DFORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
- -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
- -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTLOWMP="$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 $SOLVERFLAGS"
-DFORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
- -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
- -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTRANMP="$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 $SOLVERFLAGS"
-DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
- -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
- -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTHIGHMP="$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=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
@@ -515,23 +506,14 @@ then
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
 
       # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-  DFORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
-   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTLOWMP="$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 $SOLVERFLAGS"
-  DFORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
-   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTRANMP="$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 $SOLVERFLAGS"
-  DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
-   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTHIGHMP="$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\

installation/mods_MarcMentat/2017/Marc_tools/comp_damask_h

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

installation/mods_MarcMentat/2017/Marc_tools/include_linux64

@@ -491,25 +491,16 @@ else
 fi
 
 # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-DFORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
- -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
- -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 DFORTLOWMP="$FCOMP -c -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=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2017 -DDAMASKVERSION=$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"
-DFORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
- -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
- -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 DFORTRANMP="$FCOMP -c -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=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2017 -DDAMASKVERSION=$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"
-DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
- -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
- -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 DFORTHIGHMP="$FCOMP -c -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=$DAMASKVERSION \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2017 -DDAMASKVERSION=$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"
 
@@ -525,25 +516,16 @@ then
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
 
       # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
-  DFORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
-   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
   DFORTLOWMP="$FCOMP -c -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=$DAMASKVERSION \
+   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2017 -DDAMASKVERSION=$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"
-  DFORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
-   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
   DFORTRANMP="$FCOMP -c -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=$DAMASKVERSION \
+   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2017 -DDAMASKVERSION=$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"
-  DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
-   -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
-   -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
   DFORTHIGHMP="$FCOMP -c -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=$DAMASKVERSION \
+   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2017 -DDAMASKVERSION=$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"
 

installation/mods_MarcMentat/2017/Mentat_bin/kill8

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

installation/mods_MarcMentat/2017/Mentat_bin/kill9

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

installation/mods_MarcMentat/2017/Mentat_bin/submit8

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

installation/mods_MarcMentat/2017/Mentat_bin/submit9

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

installation/mods_MarcMentat/2018/Marc_tools/comp_damask_hmp

@@ -20,7 +20,7 @@ DIRJOB=$2
 cd $DIRJOB
 echo "Compiling and linking user subroutine $user on host `hostname`"
 echo "program: $program"
-        $DFORTRAN $user || \
+        $DFORTHIGHMP $user || \
 		{
 		echo "$0: compile failed for $user"
 		exit 1

installation/mods_MarcMentat/2018/Marc_tools/comp_damask_lmp

@@ -20,7 +20,7 @@ DIRJOB=$2
 cd $DIRJOB
 echo "Compiling and linking user subroutine $user on host `hostname`"
 echo "program: $program"
-        $DFORTHIGH $user || \
+        $DFORTRANLOWMP $user || \
 		{
 		echo "$0: compile failed for $user"
 		exit 1

installation/mods_MarcMentat/2018/Marc_tools/comp_damask_mp

@@ -20,7 +20,7 @@ DIRJOB=$2
 cd $DIRJOB
 echo "Compiling and linking user subroutine $user on host `hostname`"
 echo "program: $program"
-        $DFORTRAN $user || \
+        $DFORTRANMP $user || \
 		{
 		echo "$0: compile failed for $user"
 		exit 1

installation/mods_MarcMentat/2018/Marc_tools/comp_user.original

@@ -6,27 +6,18 @@
 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 "Compiling and linking user subroutine $user.f on host `hostname`"
 echo "program: $program"
-        $DFORTLOW $user || \
+        $FORTRAN $user.f || \
 		{
-		echo "$0: compile failed for $user"
+		echo "$0: compile failed for $user.f"
 		exit 1
 		}
         /bin/rm $program 2>/dev/null
-        userobj=$usernoext.o
+        userobj=$user.o
 
 
     $LOAD ${program}  $DIR/lib/main.o\
@@ -42,11 +33,9 @@ echo "program: $program"
     $TKLIBS \
     $MRCLIBS \
     $METISLIBS \
-    $BLAS   \
     $SYSLIBS          || \
     {
-    echo "$0: link failed for $usernoext.o on host `hostname`"
+    echo "$0: link failed for $user.o on host `hostname`"
     exit 1
     }
     /bin/rm $userobj
-	/bin/rm $DIRJOB/*.mod

installation/mods_MarcMentat/2018/Marc_tools/include_linux64

@@ -0,0 +1,813 @@
+#
+#                 General definitions for the Marc 2018.0 version
+#
+#                         EM64T
+#
+#                         Linux RedHat 7.1 / SuSE 11 SP4
+#
+#                         64 bit MPI version
+#
+#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 17.0.2.174 Build 20170213
+#
+#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 17.0.2.174 Build 20170213
+#
+#                         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 2017.1
+#                             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_2017/linux"
+
+# find the root directory of the compiler installation:
+# - if ifort is found in $PATH, then the root directory is derived
+#   from the path to ifort
+# - if ifort is not found in $PATH, the root directory is assumed
+#   to be $INTELPATH and the directory in which ifort is found is
+#   added to $PATH
+FCOMPPATH=`which "$FCOMP" 2>/dev/null`
+if test -n "$FCOMPPATH"; then
+ # derive the root directory from $FCOMPPATH
+ FCOMPROOT="${FCOMPPATH%/bin/intel64/$FCOMP}"
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT="${FCOMPPATH%/bin/$FCOMP}"
+ fi
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT=
+ fi
+elif test -d "$INTELPATH"; then
+ # check for compiler in $INTELPATH
+ if test -d "$INTELPATH/bin/intel64" -a \
+         -x "$INTELPATH/bin/intel64/$FCOMP" ; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin/intel64:$PATH"
+ elif test -d "$INTELPATH/bin" -a \
+           -x "$INTELPATH/bin/$FCOMP"; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin:$PATH"
+ else
+  FCOMPROOT=
+ fi
+else
+ FCOMPROOT=
+fi
+
+# AEM
+if test "$MARCDLLOUTDIR" = ""; then
+ DLLOUTDIR="$MARC_LIB"
+else
+ DLLOUTDIR="$MARCDLLOUTDIR"
+fi
+
+# settings for MKL
+if test "$IMKLDIR" = ""; then
+  MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
+else
+  MARC_MKL=$IMKLDIR/lib/intel64
+fi
+
+#
+# settings for Metis
+#
+METIS="-I$METIS_SOURCE/include"
+METISLIBS="$METISLIB_DIR/libmarcddm.a $METISLIB_DIR/libmarcmetis.a "
+
+#
+# settings for MPI
+#
+# RCP and RSH are used for parallel network runs
+#    replace with similar commands like rsh if needed
+RCP=/usr/bin/scp
+RSH=/usr/bin/ssh
+#
+
+
+MPI_DEFAULT=intelmpi
+MPI_OTHER=hpmpi
+
+MPITYPE=$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/"
+
+# activate contact component build if flagged
+AEM_DLL=0
+if test "$AEM_BUILD" = "ON" ; then
+ AEM_DLL=1
+ LINK_MARC_DLL="-shared -fPIC"
+ EXT_DLL="so"
+ MPITYPE=none
+ MPI_OTHER=
+ BCSGPUSOLVER=NONE
+ MUMPSSOLVER=NONE
+ CASISOLVER=NONE
+fi
+
+SOLVERFLAGS=
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
+  BCS_DIR=bcsgpusolver
+else
+  BCS_DIR=bcssolver
+fi
+#
+# settings for MPI
+#
+DDM=
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  FCOMPMPI=mpif90
+  export MPI_ROOT=$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${MPI_ROOT}/include -DDDM"
+  PATH=$MPI_ROOT/bin:$PATH
+  export PATH
+  LD_LIBRARY_PATH=$MPI_ROOT/lib:$LD_LIBRARY_PATH
+  export LD_LIBRARY_PATH
+  if test $INTELMPI_VERSION = HYDRA
+  then
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec.hydra -genvall -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec.hydra -genvall"
+  else
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec -configfile "
+  fi
+  RUN_JOB0=
+  MPI_CLEAN=
+  MPI_EPATH=$MARC_BIN
+  MPIR_HOME=$MPI_ROOT
+  MPICH_F77=$FCOMP
+  MPICH_F77LINKER=$FCOMP
+  export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
+  I_MPI_PIN_DOMAIN=node
+  export I_MPI_PIN_DOMAIN
+ fi
+else
+  MPI_ROOT=$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 "$_OEM_NASTRAN" -ne 0
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ MARC_DLL=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=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 "$MARC_INTEGER_SIZE" = "i4" ; then
+  I8FFLAGS="-real-size 64 -integer-size 32"
+  I8DEFINES="-DFLOAT=8 -DINT=4"
+  I8CDEFINES=
+else
+  I8FFLAGS="-i8 -real-size 64 -integer-size 64"
+  I8DEFINES="-DI64 -DFLOAT=8 -DINT=8"
+  I8CDEFINES="-U_DOUBLE -D_SINGLE"
+fi
+
+MTHREAD=OPENMP
+if test "$MARC_OPENMP" = "NONE" ; then
+  MTHREAD=NONE
+fi
+#MTHREAD=NONE
+if test "$_OEM_NASTRAN" -ne 0
+then
+MTHREAD=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ MTHREAD=NONE
+ CASISOLVER=NONE
+ VKISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ OPENSSL_LIB=
+ MARC_DLL=NONE
+ METISLIBS=
+fi
+
+OMP_COMPAT=NO
+OMP_COMPAT=YES
+if test "$MTHREAD" = "NONE"
+then
+OMP_COMPAT=NO
+fi
+
+CDEFINES=
+FDEFINES=
+
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CDEFINES="$CDEFINES -D_OEM_NASTRAN"
+  FDEFINES="$FDEFINES -D_OEM_NASTRAN"
+fi
+
+FDEFINES="$FDEFINES -D_IMPLICITNONE"
+
+if test "$_OEM_NASTRAN" -eq 0
+then
+  FDEFINES="$FDEFINES -DMKL -DOPENMP"
+fi
+
+if test "$OMP_COMPAT" = "YES"
+then
+  FDEFINES="$FDEFINES -DOMP_COMPAT"
+fi
+
+# -D_MSCMARC
+FDEFINES="$FDEFINES -D_MSCMARC $DEBUG_OPT $MARC_SIMUFACT"
+CDEFINES="$CDEFINES -D_MSCMARC $C_DEBUG_OPT $I8CDEFINES"
+
+if test "$AEM_DLL" -eq 1
+then
+ FDEFINES="$FDEFINES -D_AEMNL -DAAA"
+ CDEFINES="$CDEFINES -D_AEMNL -DAAA"
+fi
+
+CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CINCL="$CINCL -I../../include"
+fi
+
+CC_OPT=
+if test "$MTHREAD" = "OPENMP"
+then
+  CC_OPT=" $CC_OPT -qopenmp"
+fi
+
+CC="icc -c $CC_OPT -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCLOW="icc -c $CC_OPT -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCHIGH="icc -c $CC_OPT -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+
+if test "$MARCDEBUG" = "ON"
+then
+  CC="icc -c $CC_OPT -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCLOW="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCHIGH="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+fi
+
+LOAD_CC="icc $CC_OPT -O1 -DLinux -DLINUX -DLinux_intel"
+CCT="$CC"
+CCTLOW="$CCLOW"
+CCTHIGH="$CCHIGH"
+
+#PROFILE="-Mprof=func"
+#PROFILE="-Mprof=lines"
+#PROFILE="-Mprof=func,mpi"
+PROFILE=
+#PROFILE="-init=snan,arrays -CB -traceback -fpe0 -fp-stack-check -check all -check uninit -ftrapuv"
+if test "$MARCCODECOV" = "ON"
+then
+PROFILE="-prof-gen=srcpos"
+fi
+if test "$MARCCODEPROF" = "ON"
+then
+PROFILE=" $PROFILE -pg"
+fi
+
+FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name  -safe_cray_ptr -mp1 -WB -fp-model source"
+if test "$MTHREAD" = "OPENMP"
+then
+  FORT_OPT=" $FORT_OPT -qopenmp"
+  if test "$OMP_COMPAT" = "YES"
+  then
+    FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
+  fi
+else
+#  FORT_OPT=" $FORT_OPT -auto "
+  FORT_OPT=" $FORT_OPT -save -zero"
+fi
+
+FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+#  for compiling free form f90 files. high opt, integer(4)
+FORTF90="$FCOMP -c -O3"
+
+# determine DAMASK version
+if test -n "$DAMASK_USER"; then
+  DAMASKROOT=`dirname $DAMASK_USER`/..
+  read DAMASKVERSION < $DAMASKROOT/VERSION
+  DAMASKVERSION="'"$DAMASKVERSION"'"
+else
+  DAMASKVERSION="'N/A'"
+fi
+
+# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
+DFORTLOWMP="$FCOMP -c -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 \
+ -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 \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018 -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 \
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018 -DDAMASKVERSION=$DAMASKVERSION \
+ -qopenmp -qopenmp-threadprivate=compat\
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+
+
+if test "$MARCDEBUG" = "ON"
+then
+  FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+fi
+
+      # DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
+  DFORTLOWMP="$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=2018 -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 \
+   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018 -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 \
+   -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2018 -DDAMASKVERSION=$DAMASKVERSION \
+   -qopenmp -qopenmp-threadprivate=compat\
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+
+
+FORTLOWT="$FORTLOW"
+FORTRANT="$FORTRAN"
+FORTHIGHT="$FORTHIGH"
+
+FORTRANMNF="$FCOMP -c $FDEFINES "
+CCMNF="icc -c -O1 -DLinux -DLINUX -DLinux_intel -Dport2egcs -I$MARC_SOURCE/marctoadams/mnf/include -D_LARGEFILE64_SOURCE"
+
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  LOAD="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+  LOADT="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+ fi
+# Uncomment the following lines to turn on the tracer and commnet out the next 5 lines
+# if test $MPITYPE = intelmpi
+# then
+#  INCLUDEMPI="-I$MPI_ROOT/include -I$VT_ROOT/include"
+#  LOAD="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+#  LOADT="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+# fi
+ if test $MPITYPE = intelmpi
+ then
+  LOAD="ifort $PROFILE $LINK_OPT -o "
+  LOADT="ifort $PROFILE $LINK_OPT -o "
+ fi
+else
+ LOAD="$FCOMP $LINK_OPT -o " 
+ LOADT="$FCOMP $LINK_OPT -o "
+fi
+
+if test "$MARC_DLL" = MARC_DLL
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+if test "$AEM_DLL" -eq 1
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+
+XLIBS="-L/usr/X11/lib -lX11 "
+
+#
+#  define archive and ranlib syntax
+#
+
+ARC="ar rvl"
+ARD="ar dvl"
+ARX="ar xl"
+RAN=""
+
+#
+#  choose which libraries you want to use ( e.g. blas )
+#
+
+if test "$VKISOLVER" = VKI
+then
+  VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
+else
+  VKISOLVERLIBS=
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  CASISOLVERLIBS="$CASILIB_DIR/libmarccasi.a $CASILIB_DIR/libcasi.a"
+else
+  CASISOLVERLIBS=
+fi
+
+MF2SOLVERLIBS=
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  MF2SOLVERLIBS="$MARC_LIB/mf2parallel/libseq.a     \
+                 $MARC_LIB/mf2parallel/libsym.a     \
+                 $MARC_LIB/mf2parallel/libmet.a     \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libnum.a     \
+                 $MARC_LIB/mf2parallel/libutl.a     \
+                 $MARC_LIB/mf2parallel/libr8.a      \
+                 $MARC_LIB/mf2parallel/libz.a       "
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
+  if test $MPITYPE = none
+  then
+   MUMPSSOLVERLIBS2=
+   echo hello > /dev/null
+  fi
+  if test $MPITYPE = intelmpi
+  then
+   if test "$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_intelmpi_lp64.a"
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a"
+   fi
+  fi
+else
+  MUMPSSOLVERLIBS=
+  MUMPSSOLVERLIBS2=
+fi
+
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  BCSSOLVERLIBS="${BCSLIB_DIR}/bcsgpulib.a "
+  MARCCUDALIBS1="-L${BCSLIB_DIR}/cuda_dummy -lmarccuda "
+  MARCCUDALIBS2="-L${BCSLIB_DIR}/cuda       -lmarccuda "
+  MARCCUDALIBS=$MARCCUDALIBS1
+else
+  BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
+fi
+if test "$AEM_DLL" -eq 1
+then
+  BCSSOLVERLIBS=
+fi
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a  -Wl,--start-group $MARC_MKL/libmkl_intel_lp64.a  $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_lp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+else
+ MKLLIB="$MARC_MKL/libmkl_scalapack_ilp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_ilp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+fi
+
+SECLIBS="-L$MARC_LIB -llapi"
+
+SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+  $MKLLIB -L$MARC_MKL -liomp5 \
+  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/kdtree2.a "
+
+SOLVERLIBS_DLL=${SOLVERLIBS}
+if test "$AEM_DLL" -eq 1
+then
+SOLVERLIBS_DLL="$MKLLIB -L$MARC_MKL -liomp5 $MARC_LIB/blas_src.a"
+fi
+MRCLIBS="$MARC_LIB/clib.a ${CASISOLVERLIBS}"
+MRCLIBSPAR="$MARC_LIB/clib.a"
+STUBS="$MARC_LIB/stubs.a "
+MNFLIBS="$MARC_LIB/libmnf.a"
+MDUSER="$MARC_LIB/md_user.a"
+if test "X$MARC_SIMUFACT" != "X"
+then
+ SFLIB="-L$SFMATDIR -lMBA_Grain $SFMATDIR/sfclib.a "
+else
+ SFLIB=" "
+fi
+
+OPENMP="-qopenmp"
+
+if test "$AEM_DLL" -eq 1
+then
+ LOAD_DLL=$LOAD
+ OPENMP=
+ LIBMNF=
+ OPENSSL=NONE
+fi
+
+SYSLIBS=" $OPENMP -lpthread -cxxlib"
+
+# Uncomment the following lines to turn on the trace and comment out the next 4 lines
+# if test $MPITYPE = intelmpi
+# then
+#  SYSLIBS="-L${VT_ROOT}/lib -lVT -ldwarf -lelf -lm -lpthread \
+#           -L${MPI_ROOT}/lib64 -lmpi -lmpiif -lmpigi -lrt"
+# fi
+if test $MPITYPE = intelmpi
+then
+ SYSLIBS="-L${MPI_ROOT}/lib -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
+
+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 "
+
+
+
+MAXNUM=1000000

installation/mods_MarcMentat/2018/Marc_tools/include_linux64.original

@@ -0,0 +1,774 @@
+#
+#                 General definitions for the Marc 2018.0 version
+#
+#                         EM64T
+#
+#                         Linux RedHat 7.1 / SuSE 11 SP4
+#
+#                         64 bit MPI version
+#
+#                         Intel(R) Fortran Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 17.0.2.174 Build 20170213
+#
+#                         Intel(R) C Intel(R) 64 Compiler XE for applications 
+#                         running on Intel(R) 64, Version 17.0.2.174 Build 20170213
+#
+#                         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 2017.1
+#                             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_2017/linux"
+
+# find the root directory of the compiler installation:
+# - if ifort is found in $PATH, then the root directory is derived
+#   from the path to ifort
+# - if ifort is not found in $PATH, the root directory is assumed
+#   to be $INTELPATH and the directory in which ifort is found is
+#   added to $PATH
+FCOMPPATH=`which "$FCOMP" 2>/dev/null`
+if test -n "$FCOMPPATH"; then
+ # derive the root directory from $FCOMPPATH
+ FCOMPROOT="${FCOMPPATH%/bin/intel64/$FCOMP}"
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT="${FCOMPPATH%/bin/$FCOMP}"
+ fi
+ if test "$FCOMPROOT" = "$FCOMPPATH"; then
+  FCOMPROOT=
+ fi
+elif test -d "$INTELPATH"; then
+ # check for compiler in $INTELPATH
+ if test -d "$INTELPATH/bin/intel64" -a \
+         -x "$INTELPATH/bin/intel64/$FCOMP" ; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin/intel64:$PATH"
+ elif test -d "$INTELPATH/bin" -a \
+           -x "$INTELPATH/bin/$FCOMP"; then
+  FCOMPROOT="$INTELPATH"
+  PATH="$INTELPATH/bin:$PATH"
+ else
+  FCOMPROOT=
+ fi
+else
+ FCOMPROOT=
+fi
+
+# AEM
+if test "$MARCDLLOUTDIR" = ""; then
+ DLLOUTDIR="$MARC_LIB"
+else
+ DLLOUTDIR="$MARCDLLOUTDIR"
+fi
+
+# settings for MKL
+if test "$IMKLDIR" = ""; then
+  MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
+else
+  MARC_MKL=$IMKLDIR/lib/intel64
+fi
+
+#
+# settings for Metis
+#
+METIS="-I$METIS_SOURCE/include"
+METISLIBS="$METISLIB_DIR/libmarcddm.a $METISLIB_DIR/libmarcmetis.a "
+
+#
+# settings for MPI
+#
+# RCP and RSH are used for parallel network runs
+#    replace with similar commands like rsh if needed
+RCP=/usr/bin/scp
+RSH=/usr/bin/ssh
+#
+
+
+MPI_DEFAULT=intelmpi
+MPI_OTHER=hpmpi
+
+MPITYPE=$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/"
+
+# activate contact component build if flagged
+AEM_DLL=0
+if test "$AEM_BUILD" = "ON" ; then
+ AEM_DLL=1
+ LINK_MARC_DLL="-shared -fPIC"
+ EXT_DLL="so"
+ MPITYPE=none
+ MPI_OTHER=
+ BCSGPUSOLVER=NONE
+ MUMPSSOLVER=NONE
+ CASISOLVER=NONE
+fi
+
+SOLVERFLAGS=
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
+  BCS_DIR=bcsgpusolver
+else
+  BCS_DIR=bcssolver
+fi
+#
+# settings for MPI
+#
+DDM=
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  FCOMPMPI=mpif90
+  export MPI_ROOT=$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${MPI_ROOT}/include -DDDM"
+  PATH=$MPI_ROOT/bin:$PATH
+  export PATH
+  LD_LIBRARY_PATH=$MPI_ROOT/lib:$LD_LIBRARY_PATH
+  export LD_LIBRARY_PATH
+  if test $INTELMPI_VERSION = HYDRA
+  then
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec.hydra -genvall -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec.hydra -genvall"
+  else
+    RUN_JOB1="${MPI_ROOT}/bin/mpiexec -n "
+    RUN_JOB2="${MPI_ROOT}/bin/mpiexec -configfile "
+  fi
+  RUN_JOB0=
+  MPI_CLEAN=
+  MPI_EPATH=$MARC_BIN
+  MPIR_HOME=$MPI_ROOT
+  MPICH_F77=$FCOMP
+  MPICH_F77LINKER=$FCOMP
+  export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
+  I_MPI_PIN_DOMAIN=node
+  export I_MPI_PIN_DOMAIN
+ fi
+else
+  MPI_ROOT=$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 "$_OEM_NASTRAN" -ne 0
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ MARC_DLL=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ VKISOLVER=NONE
+ CASISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ MUMPSSOLVER=NONE
+ BCSGPUSOLVER=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 "$MARC_INTEGER_SIZE" = "i4" ; then
+  I8FFLAGS=
+  I8DEFINES=
+  I8CDEFINES=
+else
+  I8FFLAGS="-i8"
+  I8DEFINES="-DI64"
+  I8CDEFINES="-U_DOUBLE -D_SINGLE"
+fi
+
+MTHREAD=OPENMP
+if test "$MARC_OPENMP" = "NONE" ; then
+  MTHREAD=NONE
+fi
+#MTHREAD=NONE
+if test "$_OEM_NASTRAN" -ne 0
+then
+MTHREAD=NONE
+fi
+if test "$AEM_DLL" -eq 1
+then
+ MTHREAD=NONE
+ CASISOLVER=NONE
+ VKISOLVER=NONE
+ MF2SOLVER=NONE
+ INTELSOLVER=NONE
+ BCSGPUSOLVER=NONE
+ OPENSSL_LIB=
+ MARC_DLL=NONE
+ METISLIBS=
+fi
+
+OMP_COMPAT=NO
+OMP_COMPAT=YES
+if test "$MTHREAD" = "NONE"
+then
+OMP_COMPAT=NO
+fi
+
+CDEFINES=
+FDEFINES=
+
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CDEFINES="$CDEFINES -D_OEM_NASTRAN"
+  FDEFINES="$FDEFINES -D_OEM_NASTRAN"
+fi
+
+FDEFINES="$FDEFINES -D_IMPLICITNONE"
+
+if test "$_OEM_NASTRAN" -eq 0
+then
+  FDEFINES="$FDEFINES -DMKL -DOPENMP"
+fi
+
+if test "$OMP_COMPAT" = "YES"
+then
+  FDEFINES="$FDEFINES -DOMP_COMPAT"
+fi
+
+# -D_MSCMARC
+FDEFINES="$FDEFINES -D_MSCMARC $DEBUG_OPT $MARC_SIMUFACT"
+CDEFINES="$CDEFINES -D_MSCMARC $C_DEBUG_OPT $I8CDEFINES"
+
+if test "$AEM_DLL" -eq 1
+then
+ FDEFINES="$FDEFINES -D_AEMNL -DAAA"
+ CDEFINES="$CDEFINES -D_AEMNL -DAAA"
+fi
+
+CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS"
+if test "$_OEM_NASTRAN" -ne 0
+then
+  CINCL="$CINCL -I../../include"
+fi
+
+CC_OPT=
+if test "$MTHREAD" = "OPENMP"
+then
+  CC_OPT=" $CC_OPT -qopenmp"
+fi
+
+CC="icc -c $CC_OPT -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCLOW="icc -c $CC_OPT -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+CCHIGH="icc -c $CC_OPT -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+
+if test "$MARCDEBUG" = "ON"
+then
+  CC="icc -c $CC_OPT -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCLOW="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+  CCHIGH="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
+fi
+
+LOAD_CC="icc $CC_OPT -O1 -DLinux -DLINUX -DLinux_intel"
+CCT="$CC"
+CCTLOW="$CCLOW"
+CCTHIGH="$CCHIGH"
+
+#PROFILE="-Mprof=func"
+#PROFILE="-Mprof=lines"
+#PROFILE="-Mprof=func,mpi"
+PROFILE=
+#PROFILE="-init=snan,arrays -CB -traceback -fpe0 -fp-stack-check -check all -check uninit -ftrapuv"
+if test "$MARCCODECOV" = "ON"
+then
+PROFILE="-prof-gen=srcpos"
+fi
+if test "$MARCCODEPROF" = "ON"
+then
+PROFILE=" $PROFILE -pg"
+fi
+
+FORT_OPT="-c -assume byterecl -safe_cray_ptr -mp1 -WB -fp-model source"
+if test "$MTHREAD" = "OPENMP"
+then
+  FORT_OPT=" $FORT_OPT -qopenmp"
+  if test "$OMP_COMPAT" = "YES"
+  then
+    FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
+  fi
+else
+#  FORT_OPT=" $FORT_OPT -auto "
+  FORT_OPT=" $FORT_OPT -save -zero"
+fi
+
+FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+#  for compiling free form f90 files. high opt, integer(4)
+FORTF90="$FCOMP -c -O3"
+
+if test "$MARCDEBUG" = "ON"
+then
+  FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+  FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+    $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+fi
+
+FORTLOWT="$FORTLOW"
+FORTRANT="$FORTRAN"
+FORTHIGHT="$FORTHIGH"
+
+FORTRANMNF="$FCOMP -c $FDEFINES "
+CCMNF="icc -c -O1 -DLinux -DLINUX -DLinux_intel -Dport2egcs -I$MARC_SOURCE/marctoadams/mnf/include -D_LARGEFILE64_SOURCE"
+
+if test $MPITYPE != none
+then
+ if test $MPITYPE = hpmpi
+ then
+  LOAD="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+  LOADT="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
+ fi
+# Uncomment the following lines to turn on the tracer and commnet out the next 5 lines
+# if test $MPITYPE = intelmpi
+# then
+#  INCLUDEMPI="-I$MPI_ROOT/include -I$VT_ROOT/include"
+#  LOAD="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+#  LOADT="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
+# fi
+ if test $MPITYPE = intelmpi
+ then
+  LOAD="ifort $PROFILE $LINK_OPT -o "
+  LOADT="ifort $PROFILE $LINK_OPT -o "
+ fi
+else
+ LOAD="$FCOMP $LINK_OPT -o " 
+ LOADT="$FCOMP $LINK_OPT -o "
+fi
+
+if test "$MARC_DLL" = MARC_DLL
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+if test "$AEM_DLL" -eq 1
+then
+ FORTLOW="$FORTLOW -fpp -fPIC"
+ FORTRAN="$FORTRAN -fpp -fPIC"
+ FORTHIGH="$FORTHIGH -fpp -fPIC"
+ FORTRANMNF="$FORTRANMNF -fpp -fPIC"
+ CC="$CC -fPIC"
+ CCMNF="$CCMNF -fPIC"
+ LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide"
+ LINK_MARC_DLL="-shared -fPIC"
+ LOAD_DLL=$LOAD
+ LOADT_DLL=$LOADT
+ EXT_DLL="so"
+fi
+
+
+XLIBS="-L/usr/X11/lib -lX11 "
+
+#
+#  define archive and ranlib syntax
+#
+
+ARC="ar rvl"
+ARD="ar dvl"
+ARX="ar xl"
+RAN=""
+
+#
+#  choose which libraries you want to use ( e.g. blas )
+#
+
+if test "$VKISOLVER" = VKI
+then
+  VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
+else
+  VKISOLVERLIBS=
+fi
+
+if test "$CASISOLVER" = CASI
+then
+  CASISOLVERLIBS="$CASILIB_DIR/libmarccasi.a $CASILIB_DIR/libcasi.a"
+else
+  CASISOLVERLIBS=
+fi
+
+MF2SOLVERLIBS=
+if test "$MF2SOLVER" = MF2PARALLEL
+then
+  MF2SOLVERLIBS="$MARC_LIB/mf2parallel/libseq.a     \
+                 $MARC_LIB/mf2parallel/libsym.a     \
+                 $MARC_LIB/mf2parallel/libmet.a     \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libmf2.a     \
+                 $MARC_LIB/mf2parallel/libgauss.a   \
+                 $MARC_LIB/mf2parallel/libnum.a     \
+                 $MARC_LIB/mf2parallel/libutl.a     \
+                 $MARC_LIB/mf2parallel/libr8.a      \
+                 $MARC_LIB/mf2parallel/libz.a       "
+fi
+
+if test "$MUMPSSOLVER" = MUMPS
+then
+  MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
+  if test $MPITYPE = none
+  then
+   MUMPSSOLVERLIBS2=
+   echo hello > /dev/null
+  fi
+  if test $MPITYPE = intelmpi
+  then
+   if test "$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_intelmpi_lp64.a"
+   else
+    MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a"
+   fi
+  fi
+else
+  MUMPSSOLVERLIBS=
+  MUMPSSOLVERLIBS2=
+fi
+
+if test "$BCSGPUSOLVER" = BCSGPU
+then
+  BCSSOLVERLIBS="${BCSLIB_DIR}/bcsgpulib.a "
+  MARCCUDALIBS1="-L${BCSLIB_DIR}/cuda_dummy -lmarccuda "
+  MARCCUDALIBS2="-L${BCSLIB_DIR}/cuda       -lmarccuda "
+  MARCCUDALIBS=$MARCCUDALIBS1
+else
+  BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
+fi
+if test "$AEM_DLL" -eq 1
+then
+  BCSSOLVERLIBS=
+fi
+
+if test "$MARC_INTEGER_SIZE" = "i4" ; then
+ MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a  -Wl,--start-group $MARC_MKL/libmkl_intel_lp64.a  $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+else
+ MKLLIB="$MARC_MKL/libmkl_scalapack_ilp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_ilp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+fi
+
+SECLIBS="-L$MARC_LIB -llapi"
+
+SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+  $MKLLIB -L$MARC_MKL -liomp5 \
+  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/kdtree2.a "
+
+SOLVERLIBS_DLL=${SOLVERLIBS}
+if test "$AEM_DLL" -eq 1
+then
+SOLVERLIBS_DLL="$MKLLIB -L$MARC_MKL -liomp5 $MARC_LIB/blas_src.a"
+fi
+MRCLIBS="$MARC_LIB/clib.a ${CASISOLVERLIBS}"
+MRCLIBSPAR="$MARC_LIB/clib.a"
+STUBS="$MARC_LIB/stubs.a "
+MNFLIBS="$MARC_LIB/libmnf.a"
+MDUSER="$MARC_LIB/md_user.a"
+if test "X$MARC_SIMUFACT" != "X"
+then
+ SFLIB="-L$SFMATDIR -lMBA_Grain $SFMATDIR/sfclib.a "
+else
+ SFLIB=" "
+fi
+
+OPENMP="-qopenmp"
+
+if test "$AEM_DLL" -eq 1
+then
+ LOAD_DLL=$LOAD
+ OPENMP=
+ LIBMNF=
+ OPENSSL=NONE
+fi
+
+SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib"
+
+# Uncomment the following lines to turn on the trace and comment out the next 4 lines
+# if test $MPITYPE = intelmpi
+# then
+#  SYSLIBS="-L${VT_ROOT}/lib -lVT -ldwarf -lelf -lm -lpthread \
+#           -L${MPI_ROOT}/lib64 -lmpi -lmpiif -lmpigi -lrt"
+# fi
+if test $MPITYPE = intelmpi
+then
+ SYSLIBS="-L${MPI_ROOT}/lib -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
+
+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 "
+
+
+
+MAXNUM=1000000

installation/mods_MarcMentat/2018/Marc_tools/run_damask_hmp

@@ -374,6 +374,12 @@ fi
 # the one for IBM is defined futher down
 
 LD_LIBRARY_PATH=$MARC_LIB_SHARED:$LD_LIBRARY_PATH
+if test -f "/etc/redhat-release"; then
+  ver=`cat /etc/redhat-release | sed 's/.* release \([0-9]\).\([0-9]\) .*/\1\2/'`
+  case "$ver" in
+    6*) LD_LIBRARY_PATH="${MARC_LIB_SHARED}rh67:$LD_LIBRARY_PATH" ;;
+  esac
+fi
 LD_LIBRARY_PATH=$MARC_LIB:$LD_LIBRARY_PATH
 LD_LIBRARY_PATH=$MESHERDIR:$LD_LIBRARY_PATH
 LD_LIBRARY_PATH=$SFMATDIR:$LD_LIBRARY_PATH
@@ -533,7 +539,7 @@ if test -n "$value"; then
     . $MARC_INCLUDE
     MDSRCLIB=$MARC_LIB/mdsrc.a_$value
     if test "$MUMPSSOLVER" = MUMPS; then
-     MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a_$value"
+     MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a_$value"
     fi
   fi
 fi
@@ -807,14 +813,14 @@ do
                          . $MARC_INCLUDE
                          MDSRCLIB=$MARC_LIB/mdsrc.a_$value
                          if test "$MUMPSSOLVER" = MUMPS; then
-                          MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a_$value"
+                          MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a_$value"
                          fi
                         else
                          exefile=marc
                          . $MARC_INCLUDE
                          MDSRCLIB=$MARC_LIB/mdsrc.a
                          if test "$MUMPSSOLVER" = MUMPS; then
-                          MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a"
+                          MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
                          fi
                         fi
                 ;;
@@ -3213,14 +3219,14 @@ then
     then
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTRAN $user || \
+            $DFORTHIGHMP $user || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTRAN $user -o $userobj || \
+            $DFORTHIGHMP $user -o $userobj || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1
@@ -3486,7 +3492,7 @@ then
               remoteuser=$DIR1/`$BASENAME $user`
               $RSH $i /bin/rm $remoteprog 2> /dev/null
               echo
-              $RSH $i $DIR2/tools/comp_damask $DIR2 $DIR1 $remoteuser $remoteprog
+              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
               # check if successful, the new executable should be there
               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
               if test "$line"
@@ -3515,7 +3521,7 @@ then
     userobj=$usernoext.o
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTRAN $user || \
+            $DFORTHIGHMP $user || \
                 {
                 echo "$0: compile failed for $user"
                 echo "         $PRODUCT Exit number 3"
@@ -3523,7 +3529,7 @@ then
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTRAN $user -o $userobj || \
+            $DFORTHIGHMP $user -o $userobj || \
                 {
                 echo "$0: compile failed for $user"
                 echo "         $PRODUCT Exit number 3"
@@ -3824,7 +3830,7 @@ then
               remoteuser=$DIR1/`$BASENAME $user`
               $RSH $i /bin/rm $remoteprog 2> /dev/null
               echo
-              $RSH $i $DIR2/tools/comp_damask $DIR2 $DIR1 $remoteuser $remoteprog
+              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
               # check if successful, the new executable should be there
               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
               if test "$line"
@@ -3852,14 +3858,14 @@ then
     userobj=$usernoext.o
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTRAN $user || \
+            $DFORTHIGHMP $user || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTRAN $user -o $userobj || \
+            $DFORTHIGHMP $user -o $userobj || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1

installation/mods_MarcMentat/2018/Marc_tools/run_damask_lmp

@@ -374,6 +374,12 @@ fi
 # the one for IBM is defined futher down
 
 LD_LIBRARY_PATH=$MARC_LIB_SHARED:$LD_LIBRARY_PATH
+if test -f "/etc/redhat-release"; then
+  ver=`cat /etc/redhat-release | sed 's/.* release \([0-9]\).\([0-9]\) .*/\1\2/'`
+  case "$ver" in
+    6*) LD_LIBRARY_PATH="${MARC_LIB_SHARED}rh67:$LD_LIBRARY_PATH" ;;
+  esac
+fi
 LD_LIBRARY_PATH=$MARC_LIB:$LD_LIBRARY_PATH
 LD_LIBRARY_PATH=$MESHERDIR:$LD_LIBRARY_PATH
 LD_LIBRARY_PATH=$SFMATDIR:$LD_LIBRARY_PATH
@@ -533,7 +539,7 @@ if test -n "$value"; then
     . $MARC_INCLUDE
     MDSRCLIB=$MARC_LIB/mdsrc.a_$value
     if test "$MUMPSSOLVER" = MUMPS; then
-     MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a_$value"
+     MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a_$value"
     fi
   fi
 fi
@@ -807,14 +813,14 @@ do
                          . $MARC_INCLUDE
                          MDSRCLIB=$MARC_LIB/mdsrc.a_$value
                          if test "$MUMPSSOLVER" = MUMPS; then
-                          MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a_$value"
+                          MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a_$value"
                          fi
                         else
                          exefile=marc
                          . $MARC_INCLUDE
                          MDSRCLIB=$MARC_LIB/mdsrc.a
                          if test "$MUMPSSOLVER" = MUMPS; then
-                          MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a"
+                          MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
                          fi
                         fi
                 ;;
@@ -3213,14 +3219,14 @@ then
     then
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTLOW $user || \
+            $DFORTLOWMP $user || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTLOW $user -o $userobj || \
+            $DFORTLOWMP $user -o $userobj || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1
@@ -3486,7 +3492,7 @@ then
               remoteuser=$DIR1/`$BASENAME $user`
               $RSH $i /bin/rm $remoteprog 2> /dev/null
               echo
-              $RSH $i $DIR2/tools/comp_damask_l $DIR2 $DIR1 $remoteuser $remoteprog
+              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
               # check if successful, the new executable should be there
               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
               if test "$line"
@@ -3515,7 +3521,7 @@ then
     userobj=$usernoext.o
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTLOW $user || \
+            $DFORTLOWMP $user || \
                 {
                 echo "$0: compile failed for $user"
                 echo "         $PRODUCT Exit number 3"
@@ -3523,7 +3529,7 @@ then
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTLOW $user -o $userobj || \
+            $DFORTLOWMP $user -o $userobj || \
                 {
                 echo "$0: compile failed for $user"
                 echo "         $PRODUCT Exit number 3"
@@ -3824,7 +3830,7 @@ then
               remoteuser=$DIR1/`$BASENAME $user`
               $RSH $i /bin/rm $remoteprog 2> /dev/null
               echo
-              $RSH $i $DIR2/tools/comp_damask_l $DIR2 $DIR1 $remoteuser $remoteprog
+              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
               # check if successful, the new executable should be there
               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
               if test "$line"
@@ -3852,14 +3858,14 @@ then
     userobj=$usernoext.o
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTLOW $user || \
+            $DFORTLOWMP $user || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTLOW $user -o $userobj || \
+            $DFORTLOWMP $user -o $userobj || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1

installation/mods_MarcMentat/2018/Marc_tools/run_damask_mp

@@ -374,6 +374,12 @@ fi
 # the one for IBM is defined futher down
 
 LD_LIBRARY_PATH=$MARC_LIB_SHARED:$LD_LIBRARY_PATH
+if test -f "/etc/redhat-release"; then
+  ver=`cat /etc/redhat-release | sed 's/.* release \([0-9]\).\([0-9]\) .*/\1\2/'`
+  case "$ver" in
+    6*) LD_LIBRARY_PATH="${MARC_LIB_SHARED}rh67:$LD_LIBRARY_PATH" ;;
+  esac
+fi
 LD_LIBRARY_PATH=$MARC_LIB:$LD_LIBRARY_PATH
 LD_LIBRARY_PATH=$MESHERDIR:$LD_LIBRARY_PATH
 LD_LIBRARY_PATH=$SFMATDIR:$LD_LIBRARY_PATH
@@ -533,7 +539,7 @@ if test -n "$value"; then
     . $MARC_INCLUDE
     MDSRCLIB=$MARC_LIB/mdsrc.a_$value
     if test "$MUMPSSOLVER" = MUMPS; then
-     MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a_$value"
+     MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a_$value"
     fi
   fi
 fi
@@ -807,14 +813,14 @@ do
                          . $MARC_INCLUDE
                          MDSRCLIB=$MARC_LIB/mdsrc.a_$value
                          if test "$MUMPSSOLVER" = MUMPS; then
-                          MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a_$value"
+                          MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a_$value"
                          fi
                         else
                          exefile=marc
                          . $MARC_INCLUDE
                          MDSRCLIB=$MARC_LIB/mdsrc.a
                          if test "$MUMPSSOLVER" = MUMPS; then
-                          MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a"
+                          MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
                          fi
                         fi
                 ;;
@@ -3213,14 +3219,14 @@ then
     then
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTHIGH $user || \
+            $DFORTRANMP $user || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTHIGH $user -o $userobj || \
+            $DFORTRANMP $user -o $userobj || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1
@@ -3486,7 +3492,7 @@ then
               remoteuser=$DIR1/`$BASENAME $user`
               $RSH $i /bin/rm $remoteprog 2> /dev/null
               echo
-              $RSH $i $DIR2/tools/comp_damask_h $DIR2 $DIR1 $remoteuser $remoteprog
+              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
               # check if successful, the new executable should be there
               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
               if test "$line"
@@ -3515,7 +3521,7 @@ then
     userobj=$usernoext.o
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTHIGH $user || \
+            $DFORTRANMP $user || \
                 {
                 echo "$0: compile failed for $user"
                 echo "         $PRODUCT Exit number 3"
@@ -3523,7 +3529,7 @@ then
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTHIGH $user -o $userobj || \
+            $DFORTRANMP $user -o $userobj || \
                 {
                 echo "$0: compile failed for $user"
                 echo "         $PRODUCT Exit number 3"
@@ -3824,7 +3830,7 @@ then
               remoteuser=$DIR1/`$BASENAME $user`
               $RSH $i /bin/rm $remoteprog 2> /dev/null
               echo
-              $RSH $i $DIR2/tools/comp_damask_h $DIR2 $DIR1 $remoteuser $remoteprog
+              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
               # check if successful, the new executable should be there
               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
               if test "$line"
@@ -3852,14 +3858,14 @@ then
     userobj=$usernoext.o
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTHIGH $user || \
+            $DFORTRANMP $user || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTHIGH $user -o $userobj || \
+            $DFORTRANMP $user -o $userobj || \
                 {
                 echo "$0: compile failed for $user"
                 exit 1

installation/mods_MarcMentat/2018/Marc_tools/run_marc.original

@@ -299,23 +299,7 @@ fi
 
 . "$DIR/getarch"
 
-
-# getting user subroutine file name
-found=0
-for i in "$@"; do
-  if test $found = 1; then
-    DAMASK_USER=$i
-    found=0
-  fi
-  case $i in
-    -u* | -U*)
-      found=1
-    ;;
-  esac
-done
-# sourcing include_linux64 (needs DAMASK_USER to be set)
 . $MARC_INCLUDE
-
 #
 
 #
@@ -349,7 +333,7 @@ export BINDIR
 AFMATDAT=$MARC_RUNTIME/AF_flowmat/
 export AFMATDAT
 export MESHERDIR
-MSC_LICENSE_FINPROC=1
+MSC_LICENSE_FINPROC=0
 export MSC_LICENSE_FINPROC
 #
 # define directory path to global unified material database
@@ -374,6 +358,12 @@ fi
 # the one for IBM is defined futher down
 
 LD_LIBRARY_PATH=$MARC_LIB_SHARED:$LD_LIBRARY_PATH
+if test -f "/etc/redhat-release"; then
+  ver=`cat /etc/redhat-release | sed 's/.* release \([0-9]\).\([0-9]\) .*/\1\2/'`
+  case "$ver" in
+    6*) LD_LIBRARY_PATH="${MARC_LIB_SHARED}rh67:$LD_LIBRARY_PATH" ;;
+  esac
+fi
 LD_LIBRARY_PATH=$MARC_LIB:$LD_LIBRARY_PATH
 LD_LIBRARY_PATH=$MESHERDIR:$LD_LIBRARY_PATH
 LD_LIBRARY_PATH=$SFMATDIR:$LD_LIBRARY_PATH
@@ -410,7 +400,7 @@ sid=
 did=
 vid=
 user=
-usernoext=
+usersubname=
 objs=
 qid=background
 cpu=
@@ -533,7 +523,7 @@ if test -n "$value"; then
     . $MARC_INCLUDE
     MDSRCLIB=$MARC_LIB/mdsrc.a_$value
     if test "$MUMPSSOLVER" = MUMPS; then
-     MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a_$value"
+     MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a_$value"
     fi
   fi
 fi
@@ -673,19 +663,50 @@ do
                         esac        
                 ;;
 		-u* | -U*)
-                        user=$value
+                        user=`dirname $value`/`$BASENAME $value .f`
+                        usersubname=$user
+                        basefile=`$BASENAME $value`
+                        if test ${basefile##*.} = f
+                        then
+                         user=`dirname $value`/`$BASENAME $value .f`
+                         usersubname=$user.f
+                        elif test ${basefile##*.} = F
+                        then
+                         user=`dirname $value`/`$BASENAME $value .F`
+                         usersubname=$user.F
+                        elif test ${basefile##*.} = f90
+                        then
+                         user=`dirname $value`/`$BASENAME $value .f90`
+                         usersubname=$user.f90
+                        elif test ${basefile##*.} = F90
+                        then
+                         user=`dirname $value`/`$BASENAME $value .F90`
+                         usersubname=$user.F90
+                        fi
                         case $user in
                            \/*)
                              ;;
                            *)
                             user=`pwd`/$user
+                            usersubname=`pwd`/$usersubname
                              ;;
                         esac
-						usernoext=$user
+                        if test ! -f $usersubname
-						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+                        then
-						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+                         if test -f $usersubname.f 
-						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+                         then
-						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                          usersubname=$usersubname.f 
+                         elif test -f $usersubname.F 
+                         then
+                          usersubname=$usersubname.F
+                         elif test -f $usersubname.f90
+                         then
+                          usersubname=$usersubname.f90
+                         elif test -f $usersubname.F90
+                         then
+                          usersubname=$usersubname.F90
+                         fi
+                        fi
 		;;
 		-obj | -OBJ)
 			objs="$value"
@@ -807,14 +828,14 @@ do
                          . $MARC_INCLUDE
                          MDSRCLIB=$MARC_LIB/mdsrc.a_$value
                          if test "$MUMPSSOLVER" = MUMPS; then
-                          MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a_$value"
+                          MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a_$value"
                          fi
                         else
                          exefile=marc
                          . $MARC_INCLUDE
                          MDSRCLIB=$MARC_LIB/mdsrc.a
                          if test "$MUMPSSOLVER" = MUMPS; then
-                          MUMPSSOLVERLIBS="$MARC_LIB/libmumps.a"
+                          MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
                          fi
                         fi
                 ;;
@@ -1005,6 +1026,7 @@ then
   nprocdddm=
 fi  
 
+nsolverprint=$nsolver
 if test $nsolver -eq 0 
 then 
   nsolverprint=
@@ -1144,12 +1166,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 not accessible"
 				fi
 			fi
 		fi
-		if test "$user"
+		if test "$usersubname"
 		then
-			if test ! -f $user
+			if test ! -f $usersubname
 			then
 		   		error="$error
-user subroutine file $user not accessible"
+user subroutine file $usersubname not accessible"
 			fi
 		fi
 		if test "$objs"
@@ -1331,7 +1353,7 @@ else
     else
 	error="$error
 job id required"
-fi
+    fi
 fi
 
 if test $nprocd -gt 1
@@ -1480,7 +1502,7 @@ Program name         : $prog
 Marc shared lib      : $progdll
 Version type         : $mode
 Job ID               : $DIRJID/$jid
-User subroutine name : $user
+User subroutine name : $usersubname
 User objects/libs    : $objs
 Restart file job ID  : $rid
 Substructure file ID : $sid
@@ -1513,7 +1535,7 @@ Program name         : $prog
 Marc shared lib      : $progdll
 Version type         : $mode
 Job ID               : $DIRJID/$jid
-User subroutine name : $user
+User subroutine name : $usersubname
 User objects/libs    : $objs
 Restart file job ID  : $rid
 Substructure file ID : $sid
@@ -1637,7 +1659,7 @@ Program name ($prog)? $ECHOTXT"
                     ;;
                   esac        
                 fi
-		$ECHO "User subroutine name ($user)? $ECHOTXT"
+		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
 		read value
 		if test "$value"
 		then
@@ -1646,19 +1668,50 @@ Program name ($prog)? $ECHOTXT"
                       user=
                     ;;
                     *)
-                      user=$value
+                      user=`dirname $value`/`$BASENAME $value .f`
+                      usersubname=$user
+                      basefile=`$BASENAME $value`
+                      if test ${basefile##*.} = f
+                      then
+                       user=`dirname $value`/`$BASENAME $value .f`
+                       usersubname=$user.f
+                      elif test ${basefile##*.} = F
+                      then
+                       user=`dirname $value`/`$BASENAME $value .F`
+                       usersubname=$user.F
+                      elif test ${basefile##*.} = f90
+                      then
+                       user=`dirname $value`/`$BASENAME $value .f90`
+                       usersubname=$user.f90
+                      elif test ${basefile##*.} = F90
+                      then
+                       user=`dirname $value`/`$BASENAME $value .F90`
+                       usersubname=$user.F90
+                      fi
                       case $user in
                          \/*)
                            ;;
                          *)
                           user=`pwd`/$user
+                          usersubname=`pwd`/$usersubname
                            ;;
                       esac
-					  usernoext=$user
+                      if test ! -f $usersubname
-					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
+                      then
-					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
+                       if test -f $usersubname.f 
-					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
+                       then
-					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                        usersubname=$usersubname.f 
+                       elif test -f $usersubname.F 
+                       then
+                        usersubname=$usersubname.F
+                       elif test -f $usersubname.f90
+                       then
+                        usersubname=$usersubname.f90
+                       elif test -f $usersubname.F90
+                       then
+                        usersubname=$usersubname.F90
+                       fi
+                      fi
                     ;;
                   esac
 		fi
@@ -1890,6 +1943,12 @@ Program name ($prog)? $ECHOTXT"
           set ntsprint=0
         fi
         nts=$ntsprint
+#       Update print variable for -nsolver option
+        nsolverprint=$nsolver
+        if test $nsolver -eq 0
+        then
+          nsolverprint=
+        fi
 		$ECHO "GPGPU id option ($gpuids)? $ECHOTXT"
 		read value
 		if test "$value"
@@ -2193,12 +2252,11 @@ fi
 #
 # user subroutine used
 #
-# add DAMASK options for linking
-  DAMASK="-lstdc++"
 
   if test "$user"
   then
-    program=$usernoext.marc
+#    program=$user.marc
+    program=$DIRJOB/`$BASENAME $user .f`.marc
     case $program in
       \/* | \.\/*)
         bd=
@@ -2311,7 +2369,7 @@ fi
     fi
     if test "$user"
     then
-     execpath=$usernoext.marc
+     execpath=$DIRJOB/`$BASENAME $user .f`.marc
      usersub=1
     fi
     export execpath      
@@ -3199,27 +3257,44 @@ then
     echo
     if test "$user"
     then
-        userobj=$usermoext.o
+        userobj=$DIRJOB/`$BASENAME $user .f`.o
+        basefile=`$BASENAME $usersubname`
+        if test ${basefile##*.} = f 
+        then
+         usersub=$DIRJOB/`$BASENAME $user .f`.F
+         ln -sf "$user.f" "$usersub"
+        else
+         usersub=$usersubname
+        fi
+
     fi
     cat > $jid.runmarcscript << END4
     if test "$user"
     then
+        if test ${basefile##*.} = f 
+        then
+         ln -sf "$user.f" "$usersub"
+        fi
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTLOW $user || \
+            $FORTRAN $usersub || \
                 {
-                echo "$0: compile failed for $user"
+                echo "$0: compile failed for $user.f"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTLOW $user -o $userobj || \
+            $FORTRAN $usersub -o $userobj || \
                 {
-                echo "$0: compile failed for $user"
+                echo "$0: compile failed for $user.f"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         fi
+         if test ${basefile##*.} = f 
+         then
+          /bin/rm -f "$usersub"
+         fi
     fi
 
 
@@ -3239,7 +3314,7 @@ then
     $TKLIBS  \
     $MRCLIBS     \
     $METISLIBS \
-    $DAMASK   \
+    $OPENSSL_LIB \
     $SYSLIBS  \
     $SFLIB  \
     $SECLIBS      || \
@@ -3252,7 +3327,6 @@ else
 	prgsav=yes
 fi
 /bin/rm $userobj 2>/dev/null
-/bin/rm $DIRJOB/*.mod 2>/dev/null
 
 #
 # run marc
@@ -3299,7 +3373,7 @@ if test $dllrun -eq 0; then
   fi
 else
   if test $cpdll = yes; then
-     filename=$usernoext
+     filename=`basename $usersubname .f`
      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
   fi
   if test $rmdll = yes
@@ -3465,7 +3539,7 @@ then
               # first copy over the user sub if local directories
               if test ${dirstatus[$counter]} = "local"
               then
-               $RCP $user $i:$DIR1/
+               $RCP $user.f $i:$DIR1/
               fi
               # do the compilation on the other machine
               if test ${dirstatus[$counter]} = "shared"
@@ -3478,21 +3552,21 @@ then
               remoteuser=$DIR1/`$BASENAME $user`
               $RSH $i /bin/rm $remoteprog 2> /dev/null
               echo
-              $RSH $i $DIR2/tools/comp_damask_l $DIR2 $DIR1 $remoteuser $remoteprog
+              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
               # check if successful, the new executable should be there
               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
               if test "$line"
               then
                 echo compilation and linking successful on host $i
               else
-                echo "$0: compile failed for $user on host $i"
+                echo "$0: compile failed for $user.f on host $i"
                 echo "         $PRODUCT Exit number 3"
                 exit 1
               fi
               # remove the user subroutine on remote machine
               if test ${dirstatus[$counter]} = "local"
               then
-               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
               fi
             fi
           fi
@@ -3502,27 +3576,39 @@ then
     if test "$userhost"
     then
       echo
-      echo "Compiling and linking user subroutine $user on host `hostname`"
+      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+    fi
+    userobj=$DIRJOB/`$BASENAME $user .f`.o
+    basefile=`$BASENAME $usersubname`
+    if test ${basefile##*.} = f 
+    then
+     usersub=$DIRJOB/`$BASENAME $user .f`.F
+     ln -sf "$user.f" "$usersub"
+    else
+     usersub=$usersubname
     fi
-    userobj=$usernoext.o
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTLOW $user || \
+            $FORTRAN $usersub || \
                 {
-                echo "$0: compile failed for $user"
+                echo "$0: compile failed for $user.f"
                 echo "         $PRODUCT Exit number 3"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTLOW $user -o $userobj || \
+            $FORTRAN $usersub -o $userobj || \
                 {
-                echo "$0: compile failed for $user"
+                echo "$0: compile failed for $user.f"
                 echo "         $PRODUCT Exit number 3"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         fi
+    if test ${basefile##*.} = f 
+    then
+     /bin/rm -f "$usersub"
+    fi
   fi # if test $user
 
 
@@ -3542,7 +3628,7 @@ then
   $TKLIBS  \
   $MRCLIBS     \
   $METISLIBS \
-  $DAMASK \
+  $OPENSSL_LIB \
   $SYSLIBS  \
   $SFLIB  \
   $SECLIBS    || \
@@ -3583,7 +3669,6 @@ else # if test $link
 	prgsav=yes
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
-/bin/rm $DIRJOB/*.mod 2>/dev/null
 
 #
 # run marc
@@ -3672,12 +3757,12 @@ then
         done
       fi
     fi
-fi
+  fi
 fi
 else
 #dllrun >0
   if test $cpdll = yes; then
-     filename=$usernoext
+     filename=`basename $usersubname .f`
      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
   fi
   if test $rmdll = yes;then
@@ -3802,7 +3887,7 @@ then
               # first copy over the user sub if local directories
               if test ${dirstatus[$counter]} = "local"
               then
-               $RCP $user $i:$DIR1/
+               $RCP $user.f $i:$DIR1/
               fi
               # do the compilation on the other machine
               if test ${dirstatus[$counter]} = "shared"
@@ -3815,20 +3900,20 @@ then
               remoteuser=$DIR1/`$BASENAME $user`
               $RSH $i /bin/rm $remoteprog 2> /dev/null
               echo
-              $RSH $i $DIR2/tools/comp_damask_l $DIR2 $DIR1 $remoteuser $remoteprog
+              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
               # check if successful, the new executable should be there
               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
               if test "$line"
               then
                 echo compilation and linking successful on host $i
               else
-                echo "$0: compile failed for $user on host $i"
+                echo "$0: compile failed for $user.f on host $i"
                 exit 1
               fi
               # remove the user subroutine on remote machine
               if test ${dirstatus[$counter]} = "local"
               then
-               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
               fi
             fi
           fi
@@ -3838,25 +3923,37 @@ then
     if test "$userhost"
     then
       echo
-      echo "Compiling and linking user subroutine $user on host `hostname`"
+      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+    fi
+    userobj=$DIRJOB/`$BASENAME $user .f`.o
+    basefile=`$BASENAME $usersubname`
+    if test ${basefile##*.} = f 
+    then
+     usersub=$DIRJOB/`$BASENAME $user .f`.F
+     ln -sf "$user.f" "$usersub"
+    else
+     usersub=$usersubname
     fi
-    userobj=$usernoext.o
         if test $MACHINENAME = "CRAY"
         then
-            $DFORTLOW $user || \
+            $FORTRAN $usersub || \
                 {
-                echo "$0: compile failed for $user"
+                echo "$0: compile failed for $user.f"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         else
-            $DFORTLOW $user -o $userobj || \
+            $FORTRAN $usersub -o $userobj || \
                 {
-                echo "$0: compile failed for $user"
+                echo "$0: compile failed for $user.f"
                 exit 1
                 }
             /bin/rm $program 2>/dev/null
         fi
+    if test ${basefile##*.} = f 
+    then
+     /bin/rm -f "$usersub"
+    fi
   fi # if test $user
 
 
@@ -3876,7 +3973,7 @@ then
   $TKLIBS  \
   $MRCLIBS     \
   $METISLIBS \
-  $DAMASK \
+  $OPENSSL_LIB \
   $SYSLIBS \
   $SFLIB \
   $SECLIBS         || \
@@ -3916,7 +4013,7 @@ else # if test $link
 	prgsav=yes
 fi   # if test $link
 /bin/rm $userobj 2>/dev/null
-/bin/rm $DIRJOB/*.mod 2>/dev/null
+
 # done if no job id given
 if test -z "$jid"
 then
@@ -3956,7 +4053,7 @@ if test $ddm_arc -gt 0; then
   RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
 fi
 
-    $RUN_JOB 
+$RUN_JOB 
 
 if test $nprocd -gt 1
 then
@@ -4030,12 +4127,12 @@ then
         done
       fi
     fi
-fi
+  fi
 fi
 else
 #dllrun >0
   if test $cpdll = yes; then
-     filename=$usernoext
+     filename=`basename $usersubname .f`
      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
   fi
   if test $rmdll = yes;then

installation/mods_MarcMentat/2018/Mentat_bin/edit_window

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

installation/mods_MarcMentat/2018/Mentat_bin/edit_window.original

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

installation/mods_MarcMentat/2018/Mentat_bin/submit1.original

@@ -4,7 +4,7 @@
 # Normal exit status is 0.
 #
 
-DIR=%INSTALLDIR%/marc%VERSION%
+DIR=/nethome/storage/raid3/f.roters/Software/MSC/Marc2018-RH7.1/marc2018
 if test $MARCDIR1
 then
  DIR=$MARCDIR1
@@ -84,7 +84,6 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
       srcfile="-u $srcfile -save y"
       ;;
     runsaved)
-      srcfile=${srcfile%.*}".marc"
       srcfile="-prog $srcfile"
       ;;
   esac
@@ -179,7 +178,7 @@ rm -f $job.log
 unset PYTHONHOME
 unset PYTHONPATH
 
-"${DIR}/tools/run_damask_h" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
+"${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

installation/mods_MarcMentat/2018/Mentat_bin/submit4

@@ -179,7 +179,7 @@ rm -f $job.log
 unset PYTHONHOME
 unset PYTHONPATH
 
-"${DIR}/tools/run_damask" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
+"${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

installation/mods_MarcMentat/2018/Mentat_bin/submit5

@@ -179,7 +179,7 @@ rm -f $job.log
 unset PYTHONHOME
 unset PYTHONPATH
 
-"${DIR}/tools/run_damask_h" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
+"${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

installation/mods_MarcMentat/2018/Mentat_bin/submit6

@@ -179,7 +179,7 @@ rm -f $job.log
 unset PYTHONHOME
 unset PYTHONPATH
 
-"${DIR}/tools/run_damask_l" $slv -j $job -v n -b y $nprocds $nprocd -autorst $autorst \
+"${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

installation/mods_MarcMentat/apply_DAMASK_modifications.sh

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

installation/mods_MarcMentat/installation.txt

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

installation/patch/python2to3.sh

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

lib/damask/asciitable.py

@@ -1,14 +1,14 @@
 # -*- coding: UTF-8 no BOM -*-
 
-import os,sys
+import os, sys
 import numpy as np
 
 # ------------------------------------------------------------------
 # python 3 has no unicode object, this ensures that the code works on Python 2&3
 try:
-  test=isinstance('test', unicode)
+  test = isinstance('test', unicode)
-except(NameError):
+except NameError:
-  unicode=str
+  unicode = str
 
 # ------------------------------------------------------------------
 class ASCIItable():
@@ -63,16 +63,17 @@ class ASCIItable():
                             x):
     try:
       return float(x)
-    except:
+    except ValueError:
       return 0.0
 
 # ------------------------------------------------------------------
   def _removeCRLF(self,
                   string):
+    """Delete any carriage return and line feed from string"""
     try:
       return string.replace('\n','').replace('\r','')
-    except:
+    except AttributeError:
-      return string
+      return str(string)
 
 
 # ------------------------------------------------------------------
@@ -93,22 +94,22 @@ class ASCIItable():
 
 # ------------------------------------------------------------------
   def input_close(self):
-    try:
+#    try:
       if self.__IO__['in'] != sys.stdin: self.__IO__['in'].close()
-    except:
+#    except:
-      pass
+#      pass
 
 # ------------------------------------------------------------------
   def output_write(self,
                    what):
     """Aggregate a single row (string) or list of (possibly containing further lists of) rows into output"""
-    if not isinstance(what, (str, unicode)):
+    if isinstance(what, (str, unicode)):
+      self.__IO__['output'] += [what]
+    else:
       try:
         for item in what: self.output_write(item)
-      except:
+      except TypeError:
         self.__IO__['output'] += [str(what)]
-    else:
-      self.__IO__['output'] += [what]
 
     return self.__IO__['buffered'] or self.output_flush()
 
@@ -129,10 +130,10 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def output_close(self,
                    dismiss = False):
-    try:
+#    try:
     if self.__IO__['out'] != sys.stdout: self.__IO__['out'].close()
-    except:
+#    except:
-      pass
+#      pass
     if dismiss and os.path.isfile(self.__IO__['out'].name):
       os.remove(self.__IO__['out'].name)
     elif self.__IO__['inPlace']:
@@ -150,7 +151,7 @@ class ASCIItable():
 
     try:
       self.__IO__['in'].seek(0)
-    except:
+    except IOError:
       pass
 
     firstline = self.__IO__['in'].readline().strip()
@@ -170,7 +171,7 @@ class ASCIItable():
     else:                                                                                           # other table format
       try:
         self.__IO__['in'].seek(0)                                                                   # try to rewind
-      except:
+      except IOError:
         self.__IO__['readBuffer'] = [firstline]                                                     # or at least save data in buffer
 
       while self.data_read(advance = False, respectLabels = False):
@@ -197,7 +198,9 @@ class ASCIItable():
     """Write current header information (info + labels)"""
     head = ['{}\theader'.format(len(self.info)+self.__IO__['labeled'])] if header else []
     head.append(self.info)
-    if self.__IO__['labeled']: head.append('\t'.join(map(self._quote,self.tags)))
+    if self.__IO__['labeled']:
+      head.append('\t'.join(map(self._quote,self.tags)))
+      if len(self.tags) == 0: raise ValueError('no labels present.')
     
     return self.output_write(head)
 
@@ -257,13 +260,13 @@ class ASCIItable():
                     what,
                     reset = False):
     """Add item or list to existing set of labels (and switch on labeling)"""
-    if not isinstance(what, (str, unicode)):
+    if isinstance(what, (str, unicode)):
+      self.tags += [self._removeCRLF(what)]
+    else:
       try:
         for item in what: self.labels_append(item)
-      except:
+      except TypeError:
         self.tags += [self._removeCRLF(str(what))]
-    else:
-      self.tags += [self._removeCRLF(what)]
 
     self.__IO__['labeled'] = True                                                                  # switch on processing (in particular writing) of tags
     if reset: self.__IO__['tags'] = list(self.tags)                                                # subsequent data_read uses current tags as data size
@@ -410,13 +413,13 @@ class ASCIItable():
   def info_append(self,
                   what):
     """Add item or list to existing set of infos"""
-    if not isinstance(what, (str, unicode)):
+    if isinstance(what, (str, unicode)):
+      self.info += [self._removeCRLF(what)]
+    else:
       try:
         for item in what: self.info_append(item)
-      except:
+      except TypeError:
         self.info += [self._removeCRLF(str(what))]
-    else:
-      self.info += [self._removeCRLF(what)]
 
 # ------------------------------------------------------------------
   def info_clear(self):
@@ -468,10 +471,8 @@ class ASCIItable():
     """Read whole data of all (given) labels as numpy array"""
     from collections import Iterable
 
-    try:
+    try:      self.data_rewind()                                                                    # try to wind back to start of data
-      self.data_rewind()                                                                            # try to wind back to start of data
+    except:   pass                                                                                  # assume/hope we are at data start already...
-    except:
-      pass                                                                                          # assume/hope we are at data start already...
 
     if labels is None or labels == []:
       use = None                                                                                    # use all columns (and keep labels intact)
@@ -530,13 +531,13 @@ class ASCIItable():
 # ------------------------------------------------------------------
   def data_append(self,
                   what):
-    if not isinstance(what, (str, unicode)):
+    if isinstance(what, (str, unicode)):
+      self.data += [what]
+    else:
       try:
         for item in what: self.data_append(item)
-      except:
+      except TypeError:
         self.data += [str(what)]
-    else:
-      self.data += [what]
 
 # ------------------------------------------------------------------
   def data_set(self,

processing/pre/geom_fromOsteonGeometry.py

@@ -65,7 +65,7 @@ if np.any(np.array(options.size) <= 0.0):
 if filename == []: filename = [None]
 
 table = damask.ASCIItable(outname = filename[0],
-                          buffered = False)
+                          buffered = False, labeled=False)
 
 damask.util.report(scriptName,filename[0])
 

src/CMakeLists.txt

@@ -17,16 +17,24 @@ list(APPEND OBJECTFILES $<TARGET_OBJECTS:SYSTEM_ROUTINES>)
 add_library(PREC OBJECT "prec.f90")
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:PREC>)
 
+add_library(QUIT OBJECT "quit.f90")
+add_dependencies(QUIT PREC)
+list(APPEND OBJECTFILES $<TARGET_OBJECTS:QUIT>)
+
 add_library(DAMASK_INTERFACE OBJECT "DAMASK_interface.f90")
-add_dependencies(DAMASK_INTERFACE PREC SYSTEM_ROUTINES)
+add_dependencies(DAMASK_INTERFACE QUIT SYSTEM_ROUTINES)
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_INTERFACE>)
 
 add_library(IO OBJECT "IO.f90")
 add_dependencies(IO DAMASK_INTERFACE)
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:IO>)
 
+add_library(HDF5_UTILITIES OBJECT "HDF5_utilities.f90")
+add_dependencies(HDF5_UTILITIES IO)
+list(APPEND OBJECTFILES $<TARGET_OBJECTS:HDF5_UTILITIES>)
+
 add_library(NUMERICS OBJECT "numerics.f90")
-add_dependencies(NUMERICS IO)
+add_dependencies(NUMERICS HDF5_UTILITIES)
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:NUMERICS>)
 
 add_library(DEBUG OBJECT "debug.f90")

src/CPFEM.f90

@@ -98,7 +98,7 @@ subroutine CPFEM_initAll(el,ip)
      call config_init
      call math_init
      call FE_init
-     call mesh_init(ip, el)                                                                        ! pass on coordinates to alter calcMode of first ip
+     call mesh_init(ip, el)
      call lattice_init
      call material_init
      call constitutive_init
@@ -314,7 +314,7 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
    thermal_type, &
    THERMAL_conduction_ID, &
    phase_Nsources, &
-   material_homog
+   material_homogenizationAt
  use config, only: &
    material_Nhomogenization
  use crystallite, only: &
@@ -503,7 +503,7 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
  if (.not. parallelExecution) then
    chosenThermal1: select case (thermal_type(mesh_element(3,elCP)))
      case (THERMAL_conduction_ID) chosenThermal1
-       temperature(material_homog(ip,elCP))%p(thermalMapping(material_homog(ip,elCP))%p(ip,elCP)) = &
+       temperature(material_homogenizationAt(elCP))%p(thermalMapping(material_homogenizationAt(elCP))%p(ip,elCP)) = &
          temperature_inp
      end select chosenThermal1
    materialpoint_F0(1:3,1:3,ip,elCP) = ffn
@@ -516,7 +516,7 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
    CPFEM_dcsde(1:6,1:6,ip,elCP) = CPFEM_odd_jacobian * math_identity2nd(6)
    chosenThermal2: select case (thermal_type(mesh_element(3,elCP)))
      case (THERMAL_conduction_ID) chosenThermal2
-       temperature(material_homog(ip,elCP))%p(thermalMapping(material_homog(ip,elCP))%p(ip,elCP)) = &
+       temperature(material_homogenizationAt(elCP))%p(thermalMapping(material_homogenizationAt(elCP))%p(ip,elCP)) = &
          temperature_inp
      end select chosenThermal2
    materialpoint_F0(1:3,1:3,ip,elCP) = ffn

src/CPFEM2.f90

@@ -18,7 +18,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief call (thread safe) all module initializations
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_initAll(el,ip)
+subroutine CPFEM_initAll()
  use prec, only: &
    pInt
  use prec, only: &
@@ -55,8 +55,6 @@ subroutine CPFEM_initAll(el,ip)
 #endif
 
  implicit none
- integer(pInt), intent(in) ::                        el, &                                          !< FE el number
-                                                     ip                                             !< FE integration point number
 
  call DAMASK_interface_init                                                                         ! Spectral and FEM interface to commandline
  call prec_init
@@ -69,7 +67,7 @@ subroutine CPFEM_initAll(el,ip)
  call config_init
  call math_init
  call FE_init
- call mesh_init(ip, el)                                                                        ! pass on coordinates to alter calcMode of first ip
+ call mesh_init
  call lattice_init
  call material_init
  call constitutive_init

src/DAMASK_FEM.f90

@@ -7,8 +7,13 @@
 !> results
 !--------------------------------------------------------------------------------------------------
 program DAMASK_FEM 
- use, intrinsic :: &
+#if defined(__GFORTRAN__) || __INTEL_COMPILER >= 1800
-   iso_fortran_env                                                                                  ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
+#include <petsc/finclude/petscsys.h>
+ use PetscDM
  use prec, only: &
    pInt, &
    pReal, &
@@ -18,9 +23,7 @@ program DAMASK_FEM
    loadCaseFile, &
    getSolverJobName
  use IO, only: &
-   IO_read, &
    IO_isBlank, &
-   IO_open_file, &
    IO_stringPos, &
    IO_stringValue, &
    IO_floatValue, &
@@ -29,12 +32,7 @@ program DAMASK_FEM
    IO_lc, &
    IO_intOut, &
    IO_warning, &
-   IO_timeStamp, &
+   IO_timeStamp
-   IO_EOF
- use debug, only: &
-   debug_level, &
-   debug_spectral, &
-   debug_levelBasic
  use math                                                                                           ! need to include the whole module for FFTW
  use CPFEM2, only: &
    CPFEM_initAll
@@ -42,9 +40,9 @@ program DAMASK_FEM
    restartWrite, &
    restartInc
  use numerics, only: &
+   worldrank, &
    maxCutBack, &
-   stagItMax, &
+   stagItMax
-   worldrank
  use mesh, only: &
    mesh_Nboundaries, &
    mesh_boundaries, &   
@@ -57,37 +55,17 @@ program DAMASK_FEM
    maxFields, &
    nActiveFields, &
    FIELD_MECH_ID, &
-   FIELD_THERMAL_ID, &
-   FIELD_DAMAGE_ID, &
-   FIELD_SOLUTE_ID, &
-   FIELD_MGTWIN_ID, &
    COMPONENT_MECH_X_ID, &
    COMPONENT_MECH_Y_ID, &
    COMPONENT_MECH_Z_ID, &
-   COMPONENT_THERMAL_T_ID, &
+   FIELD_MECH_label
-   COMPONENT_DAMAGE_PHI_ID, &
-   COMPONENT_SOLUTE_CV_ID, &
-   COMPONENT_SOLUTE_CVPOT_ID, &
-   COMPONENT_SOLUTE_CH_ID, &
-   COMPONENT_SOLUTE_CHPOT_ID, &
-   COMPONENT_SOLUTE_CVaH_ID, &
-   COMPONENT_SOLUTE_CVaHPOT_ID, &
-   COMPONENT_MGTWIN_PHI_ID, &
-   FIELD_MECH_label, &
-   FIELD_THERMAL_label, &
-   FIELD_DAMAGE_label, &
-   FIELD_SOLUTE_label, &
-   FIELD_MGTWIN_label
  use FEM_mech
  
  implicit none
-#include <petsc/finclude/petsc.h>
 
 !--------------------------------------------------------------------------------------------------
 ! variables related to information from load case and geom file
- integer(pInt), parameter  :: FILEUNIT           = 234_pInt                                         !< file unit, DAMASK IO does not support newunit feature
  integer(pInt), allocatable, dimension(:) :: chunkPos                                               ! this is longer than needed for geometry parsing
- 
  integer(pInt) :: &
    N_def = 0_pInt                                                                                   !< # of rate of deformation specifiers found in load case file
  character(len=65536) :: &
@@ -95,7 +73,6 @@ program DAMASK_FEM
 
 !--------------------------------------------------------------------------------------------------
 ! loop variables, convergence etc.
-
  integer(pInt), parameter :: &
    subStepFactor = 2_pInt                                                                           !< for each substep, divide the last time increment by 2.0
  real(pReal) :: &
@@ -105,7 +82,8 @@ program DAMASK_FEM
    timeIncOld = 0.0_pReal, &                                                                        !< previous time interval
    remainingLoadCaseTime = 0.0_pReal                                                                !< remaining time of current load case
  logical :: &
-   guess                                                                                            !< guess along former trajectory
+   guess, &                                                                                         !< guess along former trajectory
+   stagIterate
  integer(pInt) :: &
    i, &
    errorID, &
@@ -115,18 +93,18 @@ program DAMASK_FEM
    currentLoadcase = 0_pInt, &                                                                      !< current load case
    currentFace = 0_pInt, &
    inc, &                                                                                           !< current increment in current load case
-   totalIncsCounter = 0_pInt, &                                                                     !< total No. of increments
+   totalIncsCounter = 0_pInt, &                                                                     !< total # of increments
-   convergedCounter = 0_pInt, &                                                                     !< No. of converged increments
+   convergedCounter = 0_pInt, &                                                                     !< # of converged increments
-   notConvergedCounter = 0_pInt, &                                                                  !< No. of non-converged increments
+   notConvergedCounter = 0_pInt, &                                                                  !< # of non-converged increments
+   fileUnit = 0_pInt, &                                                                             !< file unit for reading load case and writing results
+   myStat, &
    statUnit = 0_pInt, &                                                                             !< file unit for statistics output
-   lastRestartWritten = 0_pInt                                                                      !< total increment No. at which last restart information was written
+   lastRestartWritten = 0_pInt, &                                                                   !< total increment No. at which last restart information was written
- integer(pInt) :: &
    stagIter, &
    component  
- logical :: &
-   stagIterate  
  character(len=6)  :: loadcase_string
- character(len=1024)  :: incInfo                                                                    !< string parsed to solution with information about current load case
+ character(len=1024) :: &
+   incInfo
  type(tLoadCase), allocatable, dimension(:) :: loadCases                                            !< array of all load cases
  type(tSolutionState), allocatable, dimension(:) :: solres
  PetscInt :: faceSet, currentFaceSet
@@ -134,15 +112,11 @@ program DAMASK_FEM
  PetscErrorCode :: ierr
 
  external :: &
-   MPI_abort, &
-   DMGetDimension, &
-   DMGetLabelSize, &
-   DMGetLabelIdIS, &
-   ISDestroy, &
    quit
+
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
- call CPFEM_initAll(el = 1_pInt, ip = 1_pInt)
+ call CPFEM_initAll
  write(6,'(/,a)')   ' <<<+-  DAMASK_FEM init  -+>>>'
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
@@ -154,12 +128,13 @@ program DAMASK_FEM
 
 !--------------------------------------------------------------------------------------------------
 ! reading basic information from load case file and allocate data structure containing load cases
- call IO_open_file(FILEUNIT,trim(loadCaseFile))
+ open(newunit=fileunit,iostat=myStat,file=trim(loadCaseFile),action='read')
- rewind(FILEUNIT)
+ if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=trim(loadCaseFile))
  do
-   line = IO_read(FILEUNIT)
+   read(fileUnit, '(A)', iostat=myStat) line
-   if (trim(line) == IO_EOF) exit
+   if ( myStat /= 0_pInt) exit
    if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
+
    chunkPos = IO_stringPos(line)
    do i = 1_pInt, chunkPos(1)                                                                      ! reading compulsory parameters for loadcase
      select case (IO_lc(IO_stringValue(line,chunkPos,i)))
@@ -183,6 +158,16 @@ program DAMASK_FEM
        case(FIELD_MECH_ID)
          loadCases(i)%fieldBC(field)%nComponents = dimPlex                                        !< X, Y (, Z) displacements
          allocate(loadCases(i)%fieldBC(field)%componentBC(loadCases(i)%fieldBC(field)%nComponents))
+         do component = 1, loadCases(i)%fieldBC(field)%nComponents
+           select case (component)
+             case (1)
+               loadCases(i)%fieldBC(field)%componentBC(component)%ID = COMPONENT_MECH_X_ID
+             case (2)
+               loadCases(i)%fieldBC(field)%componentBC(component)%ID = COMPONENT_MECH_Y_ID
+             case (3)
+               loadCases(i)%fieldBC(field)%componentBC(component)%ID = COMPONENT_MECH_Z_ID
+           end select
+         enddo  
      end select
      do component = 1, loadCases(i)%fieldBC(field)%nComponents
        allocate(loadCases(i)%fieldBC(field)%componentBC(component)%Value(mesh_Nboundaries), source = 0.0_pReal)
@@ -193,11 +178,12 @@ program DAMASK_FEM
 
 !--------------------------------------------------------------------------------------------------
 ! reading the load case and assign values to the allocated data structure
- rewind(FILEUNIT)
+ rewind(fileUnit)
  do
-   line = IO_read(FILEUNIT)
+   read(fileUnit, '(A)', iostat=myStat) line
-   if (trim(line) == IO_EOF) exit
+   if ( myStat /= 0_pInt) exit
    if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
+
    chunkPos = IO_stringPos(line)
    do i = 1_pInt, chunkPos(1)
      select case (IO_lc(IO_stringValue(line,chunkPos,i)))
@@ -268,133 +254,14 @@ program DAMASK_FEM
              enddo
            endif
          enddo  
-       case('temp','temperature')                                                                   ! thermal field                                                                      
-         do field = 1, nActiveFields
-           if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_THERMAL_ID) then
-             do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents
-               if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_THERMAL_T_ID) then
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = &
-                     .true.
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = &
-                     IO_floatValue(line,chunkPos,i+1_pInt)
-               endif
-             enddo
-           endif
-         enddo  
-       case('mgtwin')                                                                               ! mgtwin field                                                                      
-         do field = 1, nActiveFields
-           if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_MGTWIN_ID) then
-             do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents
-               if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_MGTWIN_PHI_ID) then
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = &
-                     .true.
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = &
-                     IO_floatValue(line,chunkPos,i+1_pInt)
-               endif
-             enddo
-           endif
-         enddo 
-       case('damage')                                                                             
-         do field = 1, nActiveFields
-           if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_DAMAGE_ID) then
-             do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents
-               if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_DAMAGE_PHI_ID) then
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = &
-                     .true.
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = &
-                     IO_floatValue(line,chunkPos,i+1_pInt)
-               endif
-             enddo
-           endif
-         enddo  
-       case('cv')                                                                             
-         do field = 1, nActiveFields
-           if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then
-             do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents
-               if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CV_ID) then
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = &
-                     .true.
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = &
-                     IO_floatValue(line,chunkPos,i+1_pInt)
-               endif
-             enddo
-           endif
-         enddo  
-       case('cvpot')                                                                             
-         do field = 1, nActiveFields
-           if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then
-             do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents
-               if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CVPOT_ID) then
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = &
-                     .true.
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = &
-                     IO_floatValue(line,chunkPos,i+1_pInt)
-               endif
-             enddo
-           endif
-         enddo  
-       case('ch')                                                                             
-         do field = 1, nActiveFields
-           if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then
-             do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents
-               if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CH_ID) then
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = &
-                     .true.
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = &
-                     IO_floatValue(line,chunkPos,i+1_pInt)
-               endif
-             enddo
-           endif
-         enddo  
-       case('chpot')                                                                             
-         do field = 1, nActiveFields
-           if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then
-             do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents
-               if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CHPOT_ID) then
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = &
-                     .true.
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = &
-                     IO_floatValue(line,chunkPos,i+1_pInt)
-               endif
-             enddo
-           endif
-         enddo  
-       case('cvah')                                                                             
-         do field = 1, nActiveFields
-           if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then
-             do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents
-               if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CVaH_ID) then
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = &
-                     .true.
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = &
-                     IO_floatValue(line,chunkPos,i+1_pInt)
-               endif
-             enddo
-           endif
-         enddo  
-       case('cvahpot')                                                                             
-         do field = 1, nActiveFields
-           if (loadCases(currentLoadCase)%fieldBC(field)%ID == FIELD_SOLUTE_ID) then
-             do component = 1, loadcases(currentLoadCase)%fieldBC(field)%nComponents
-               if (loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%ID == COMPONENT_SOLUTE_CVaHPOT_ID) then
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Mask (currentFaceSet) = &
-                     .true.
-                 loadCases(currentLoadCase)%fieldBC(field)%componentBC(component)%Value(currentFaceSet) = &
-                     IO_floatValue(line,chunkPos,i+1_pInt)
-               endif
-             enddo
-           endif
-         enddo  
-
      end select
  enddo; enddo
- close(FILEUNIT)
+ close(fileUnit)
  
 !--------------------------------------------------------------------------------------------------
 ! consistency checks and output of load case
  loadCases(1)%followFormerTrajectory = .false.                                                      ! cannot guess along trajectory for first inc of first currentLoadCase
  errorID = 0_pInt
- if (worldrank == 0) then
  checkLoadcases: do currentLoadCase = 1_pInt, size(loadCases)
      write (loadcase_string, '(i6)' ) currentLoadCase
      write(6,'(1x,a,i6)') 'load case: ', currentLoadCase
@@ -405,18 +272,6 @@ program DAMASK_FEM
          case(FIELD_MECH_ID)
            write(6,'(2x,a)') 'Field '//trim(FIELD_MECH_label)
        
-         case(FIELD_THERMAL_ID)
-           write(6,'(2x,a)') 'Field '//trim(FIELD_THERMAL_label)
-              
-         case(FIELD_DAMAGE_ID)
-           write(6,'(2x,a)') 'Field '//trim(FIELD_DAMAGE_label)
-           
-         case(FIELD_MGTWIN_ID)
-           write(6,'(2x,a)') 'Field '//trim(FIELD_MGTWIN_label)  
-       
-         case(FIELD_SOLUTE_ID)
-           write(6,'(2x,a)') 'Field '//trim(FIELD_SOLUTE_label)
-       
        end select
        do faceSet = 1_pInt, mesh_Nboundaries
           do component = 1_pInt, loadCases(currentLoadCase)%fieldBC(field)%nComponents
@@ -438,10 +293,9 @@ program DAMASK_FEM
                 loadCases(currentLoadCase)%restartfrequency
      if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string)               ! exit with error message
  enddo checkLoadcases
- endif
 
 !--------------------------------------------------------------------------------------------------
-! doing initialization depending on selected solver 
+! doing initialization depending on active solvers
  call Utilities_init()
  do field = 1, nActiveFields
    select case (loadCases(1)%fieldBC(field)%ID)
@@ -450,56 +304,49 @@ program DAMASK_FEM
    end select
  enddo   
 
-!--------------------------------------------------------------------------------------------------
-! loopping over loadcases
- loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases)
-   time0 = time                                                                                     ! currentLoadCase start time                
-   if (loadCases(currentLoadCase)%followFormerTrajectory) then
-     guess = .true.
-   else
-     guess = .false.                                                                                ! change of load case, homogeneous guess for the first inc
-   endif
 
-!--------------------------------------------------------------------------------------------------
+ loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases)
-! loop oper incs defined in input file for current currentLoadCase
+   time0 = time                                                                                     ! load case start time
+   guess = loadCases(currentLoadCase)%followFormerTrajectory                                        ! change of load case? homogeneous guess for the first inc
+
    incLooping: do inc = 1_pInt, loadCases(currentLoadCase)%incs
      totalIncsCounter = totalIncsCounter + 1_pInt                                                 
 
 !--------------------------------------------------------------------------------------------------
 ! forwarding time
-     timeIncOld = timeinc
+     timeIncOld = timeinc                                                                           ! last timeinc that brought former inc to an end
      if (loadCases(currentLoadCase)%logscale == 0_pInt) then                                        ! linear scale
-       timeinc = loadCases(currentLoadCase)%time/loadCases(currentLoadCase)%incs                    ! only valid for given linear time scale. will be overwritten later in case loglinear scale is used
+       timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal)
      else
-       if (currentLoadCase == 1_pInt) then                                                          ! 1st currentLoadCase of logarithmic scale            
+       if (currentLoadCase == 1_pInt) then                                                          ! 1st load case of logarithmic scale
-         if (inc == 1_pInt) then                                                                    ! 1st inc of 1st currentLoadCase of logarithmic scale
+         if (inc == 1_pInt) then                                                                    ! 1st inc of 1st load case of logarithmic scale
            timeinc = loadCases(1)%time*(2.0_pReal**real(    1_pInt-loadCases(1)%incs ,pReal))       ! assume 1st inc is equal to 2nd 
-         else                                                                                       ! not-1st inc of 1st currentLoadCase of logarithmic scale
+         else                                                                                       ! not-1st inc of 1st load case of logarithmic scale
            timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1_pInt-loadCases(1)%incs ,pReal))
          endif
-       else                                                                                         ! not-1st currentLoadCase of logarithmic scale
+       else                                                                                         ! not-1st load case of logarithmic scale
          timeinc = time0 * &
               ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real(          inc,pReal)/&
                                                     real(loadCases(currentLoadCase)%incs ,pReal))&
-               -(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( (inc-1_pInt),pReal)/&
+               -(1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc-1_pInt  ,pReal)/&
                                                      real(loadCases(currentLoadCase)%incs ,pReal)))
        endif
      endif
-     timeinc = timeinc / 2.0_pReal**real(cutBackLevel,pReal)                                        ! depending on cut back level, decrease time step
+     timeinc = timeinc * real(subStepFactor,pReal)**real(-cutBackLevel,pReal)                       ! depending on cut back level, decrease time step
 
-     forwarding: if(totalIncsCounter >= restartInc) then
+     skipping: if (totalIncsCounter <= restartInc) then                                             ! not yet at restart inc?
-       stepFraction = 0_pInt
+       time = time + timeinc                                                                        ! just advance time, skip already performed calculation
+       guess = .true.                                                                               ! QUESTION:why forced guessing instead of inheriting loadcase preference
+     else skipping
+       stepFraction = 0_pInt                                                                        ! fraction scaled by stepFactor**cutLevel
+
+       subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel)
+         remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time
+         time = time + timeinc                                                                      ! forward target time
+         stepFraction = stepFraction + 1_pInt                                                       ! count step
            
 !--------------------------------------------------------------------------------------------------
-! loop over sub incs 
+! report begin of new step
-       subIncLooping: do while (stepFraction/subStepFactor**cutBackLevel <1_pInt)
-         time = time + timeinc                                                                      ! forward time
-         stepFraction = stepFraction + 1_pInt 
-         remainingLoadCaseTime = time0 - time + loadCases(currentLoadCase)%time + timeInc
-           
-!--------------------------------------------------------------------------------------------------
-! report begin of new increment
-         if (worldrank == 0) then
            write(6,'(/,a)') ' ###########################################################################'
            write(6,'(1x,a,es12.5'//&
                    ',a,'//IO_intOut(inc)//',a,'//IO_intOut(loadCases(currentLoadCase)%incs)//&
@@ -509,12 +356,14 @@ program DAMASK_FEM
                    's: Increment ', inc, '/', loadCases(currentLoadCase)%incs,&
                    '-', stepFraction, '/', subStepFactor**cutBackLevel,&
                    ' of load case ', currentLoadCase,'/',size(loadCases)
-           flush(6)
+         write(incInfo,&
-           write(incInfo,'(a,'//IO_intOut(totalIncsCounter)//',a,'//IO_intOut(sum(loadCases%incs))//&
+                 '(a,'//IO_intOut(totalIncsCounter)//&
-                 ',a,'//IO_intOut(stepFraction)//',a,'//IO_intOut(subStepFactor**cutBackLevel)//')') &
+                 ',a,'//IO_intOut(sum(loadCases%incs))//&
+                 ',a,'//IO_intOut(stepFraction)//&
+                 ',a,'//IO_intOut(subStepFactor**cutBackLevel)//')') &
                  'Increment ',totalIncsCounter,'/',sum(loadCases%incs),&
                  '-',stepFraction, '/', subStepFactor**cutBackLevel
-         endif
+         flush(6)
 
 !--------------------------------------------------------------------------------------------------
 ! forward fields
@@ -539,12 +388,14 @@ program DAMASK_FEM
                        incInfo,timeinc,timeIncOld,loadCases(currentLoadCase)%fieldBC(field))
 
              end select
+
              if(.not. solres(field)%converged) exit                                                ! no solution found
+
            enddo
            stagIter = stagIter + 1_pInt
-           stagIterate = stagIter < stagItMax .and. &
+           stagIterate =            stagIter < stagItMax &
-                         all(solres(:)%converged) .and. &
+                        .and.       all(solres(:)%converged) &
-                         .not. all(solres(:)%stagConverged)
+                        .and. .not. all(solres(:)%stagConverged)                                    ! stationary with respect to staggered iteration
          enddo     
            
 ! check solution 
@@ -570,85 +421,49 @@ program DAMASK_FEM
            if (worldrank == 0)  write(statUnit,*) totalIncsCounter, time, cutBackLevel, &
                              solres%converged, solres%iterationsNeeded                              ! write statistics about accepted solution
          endif
-       enddo subIncLooping
+       enddo subStepLooping
+
        cutBackLevel = max(0_pInt, cutBackLevel - 1_pInt)                                            ! try half number of subincs next inc
-       if(all(solres(:)%converged)) then                                                                    ! report converged inc
+
+       if (all(solres(:)%converged)) then
          convergedCounter = convergedCounter + 1_pInt
-         if (worldrank == 0) then
+         write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') &                                     ! report converged inc
-         write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') &
                                    ' increment ', totalIncsCounter, ' converged'
-         endif
        else
-         if (worldrank == 0) then
+         notConvergedCounter = notConvergedCounter + 1_pInt
          write(6,'(/,a,'//IO_intOut(totalIncsCounter)//',a)') &                                     ! report non-converged inc
                                    ' increment ', totalIncsCounter, ' NOT converged'
-         endif
-         notConvergedCounter = notConvergedCounter + 1_pInt
        endif; flush(6)
+
        if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then                      ! at output frequency
-         if (worldrank == 0) then
+         write(6,'(1/,a)') ' ToDo: ... writing results to file ......................................'
-         write(6,'(1/,a)') ' ... writing results to file ......................................'
        endif
+       if (              loadCases(currentLoadCase)%restartFrequency > 0_pInt &                     ! writing of restart info requested ...
+           .and. mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0_pInt) then               ! ... and at frequency of writing restart information
+         restartWrite = .true.                                                                      ! set restart parameter for FEsolving
+         lastRestartWritten = inc                                                                   ! QUESTION: first call to CPFEM_general will write?
        endif
-       if( loadCases(currentLoadCase)%restartFrequency > 0_pInt .and. &                             ! at frequency of writing restart information set restart parameter for FEsolving 
+
-                      mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0_pInt) then          ! ToDo first call to CPFEM_general will write? 
+     endif skipping
-         restartWrite = .true.
-         lastRestartWritten = inc
-       endif 
-     else forwarding
-       time = time + timeinc
-       guess = .true.
-     endif forwarding
 
     enddo incLooping
+
  enddo loadCaseLooping
  
+ 
 !--------------------------------------------------------------------------------------------------
 ! report summary of whole calculation
- if (worldrank == 0) then
  write(6,'(/,a)') ' ###########################################################################'
- write(6,'(1x,i6.6,a,i6.6,a,f5.1,a)') convergedCounter, ' out of ', &
+ write(6,'(1x,'//IO_intOut(convergedCounter)//',a,'//IO_intOut(notConvergedCounter + convergedCounter)//',a,f5.1,a)') &
+   convergedCounter, ' out of ', &
    notConvergedCounter + convergedCounter, ' (', &
    real(convergedCounter, pReal)/&
-                                   real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, &
+   real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, ' %) increments converged!'
-                                   ' %) increments converged!'
+ flush(6)
- endif
+ call MPI_file_close(fileUnit,ierr)
- if (notConvergedCounter > 0_pInt) call quit(3_pInt)                                                ! error if some are not converged
+ close(statUnit)
+
+ if (notConvergedCounter > 0_pInt) call quit(2_pInt)                                                ! error if some are not converged
  call quit(0_pInt)                                                                        ! no complains ;)
 
 end program DAMASK_FEM
-
-
-!--------------------------------------------------------------------------------------------------
-!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief quit subroutine to mimic behavior of FEM solvers
-!> @details exits the Spectral solver and reports time and duration. Exit code 0 signals
-!> everything went fine. Exit code 1 signals an error, message according to IO_error. Exit code 
-!> 2 signals request for regridding, increment of last saved restart information is written to
-!> stderr. Exit code 3 signals no severe problems, but some increments did not converge
-!--------------------------------------------------------------------------------------------------
-subroutine quit(stop_id)
- use prec, only: &
-   pInt
-   
- implicit none
- integer(pInt), intent(in) :: stop_id
- integer, dimension(8) :: dateAndTime                                                               ! type default integer
-
- call date_and_time(values = dateAndTime)
- write(6,'(/,a)') 'DAMASK terminated on:'
- write(6,'(a,2(i2.2,a),i4.4)') 'Date:               ',dateAndTime(3),'/',&
-                                                      dateAndTime(2),'/',&
-                                                      dateAndTime(1) 
- write(6,'(a,2(i2.2,a),i2.2)') 'Time:               ',dateAndTime(5),':',&
-                                                      dateAndTime(6),':',&
-                                                      dateAndTime(7)  
- if (stop_id == 0_pInt) stop 0                                                                      ! normal termination
- if (stop_id <  0_pInt) then                                                                        ! trigger regridding
-   write(0,'(a,i6)') 'restart information available at ', stop_id*(-1_pInt)
-   stop 2
- endif
- if (stop_id == 3_pInt) stop 3                                                                      ! not all incs converged
- stop 1                                                                                             ! error (message from IO_error)
-
-end subroutine quit

src/DAMASK_interface.f90

@@ -43,24 +43,23 @@ subroutine DAMASK_interface_init()
  use, intrinsic :: &
    iso_fortran_env
 #include <petsc/finclude/petscsys.h>
-#if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR!=9
+#if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR!=10
 ===================================================================================================
-  3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x
+ 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x
 ===================================================================================================
-=======   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ===========================================
+=======   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   ==========================================
-==========   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ========================================
+==========   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   =======================================
-=============   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   =====================================
+=============   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   ====================================
-================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ==================================
+================   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   =================================
-===================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ===============================
+===================   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   ==============================
-======================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ============================
+======================   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   ===========================
-=========================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ========================= 
+=========================   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   ========================
-============================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ======================
+============================   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   =====================
-===============================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ===================
+===============================   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   ==================
-==================================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ================
+==================================   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   ===============
-=====================================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   =============
+=====================================   THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x   ============
-========================================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ==========
 ===================================================================================================
-  3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x 3.9.x
+ 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x
 ===================================================================================================
 #endif
  use PETScSys
@@ -88,9 +87,7 @@ subroutine DAMASK_interface_init()
    dateAndTime                                                                                      ! type default integer
  PetscErrorCode :: ierr
  external :: &
-   quit,&
+   quit
-   PETScErrorF, &                                                                                   ! is called in the CHKERRQ macro
-   PETScInitialize
 
  open(6, encoding='UTF-8')                                                                          ! for special characters in output
 
@@ -230,8 +227,8 @@ subroutine setWorkingDirectory(workingDirectoryArg)
  implicit none
  character(len=*),  intent(in) :: workingDirectoryArg                                               !< working directory argument
  character(len=1024)           :: workingDirectory                                                  !< working directory argument
- external                      :: quit
  logical                       :: error
+ external                      :: quit
 
  absolutePath: if (workingDirectoryArg(1:1) == '/') then
    workingDirectory = workingDirectoryArg
@@ -284,11 +281,18 @@ character(len=1024) function getGeometryFile(geometryParameter)
 
  implicit none
  character(len=1024), intent(in) :: geometryParameter
+ logical                         :: file_exists
+ external                        :: quit
 
  getGeometryFile = trim(geometryParameter)
  if (scan(getGeometryFile,'/') /= 1) getGeometryFile = trim(getCWD())//'/'//trim(getGeometryFile)
  getGeometryFile = makeRelativePath(trim(getCWD()), getGeometryFile)
 
+ inquire(file=trim(getGeometryFile), exist=file_exists)
+ if (.not. file_exists) then
+   write(6,'(a)') ' Geometry file does not exists ('//trim(getGeometryFile)//')'
+   call quit(1_pInt)
+ endif
 
 end function getGeometryFile
 
@@ -302,11 +306,19 @@ character(len=1024) function getLoadCaseFile(loadCaseParameter)
 
  implicit none
  character(len=1024), intent(in) :: loadCaseParameter
+ logical                         :: file_exists
+ external                        :: quit
 
  getLoadCaseFile = trim(loadCaseParameter)
  if (scan(getLoadCaseFile,'/') /= 1) getLoadCaseFile = trim(getCWD())//'/'//trim(getLoadCaseFile)
  getLoadCaseFile = makeRelativePath(trim(getCWD()), getLoadCaseFile)
 
+ inquire(file=trim(getLoadCaseFile), exist=file_exists)
+ if (.not. file_exists) then
+   write(6,'(a)') ' Geometry file does not exists ('//trim(getLoadCaseFile)//')'
+   call quit(1_pInt)
+ endif
+
 end function getLoadCaseFile
 
 

src/DAMASK_spectral.f90

@@ -27,9 +27,7 @@ program DAMASK_spectral
    getSolverJobName, &
    interface_restartInc
  use IO, only: &
-   IO_read, &
    IO_isBlank, &
-   IO_open_file, &
    IO_stringPos, &
    IO_stringValue, &
    IO_floatValue, &
@@ -38,8 +36,7 @@ program DAMASK_spectral
    IO_lc, &
    IO_intOut, &
    IO_warning, &
-   IO_timeStamp, &
+   IO_timeStamp
-   IO_EOF
  use debug, only: &
    debug_level, &
    debug_spectral, &
@@ -90,9 +87,7 @@ program DAMASK_spectral
 ! variables related to information from load case and geom file
  real(pReal), dimension(9) :: temp_valueVector = 0.0_pReal                                          !< temporarily from loadcase file when reading in tensors (initialize to 0.0)
  logical,     dimension(9) :: temp_maskVector  = .false.                                            !< temporarily from loadcase file when reading in tensors
- integer(pInt), parameter  :: FILEUNIT         = 234_pInt                                           !< file unit, DAMASK IO does not support newunit feature
  integer(pInt), allocatable, dimension(:) :: chunkPos
-
  integer(pInt) :: &
    N_t   = 0_pInt, &                                                                                !< # of time indicators found in load case file
    N_n   = 0_pInt, &                                                                                !< # of increment specifiers found in load case file
@@ -118,7 +113,7 @@ program DAMASK_spectral
    stagIterate
  integer(pInt) :: &
    i, j, k, l, field, &
-   errorID, &
+   errorID = 0_pInt, &
    cutBackLevel = 0_pInt, &                                                                         !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$
    stepFraction = 0_pInt                                                                            !< fraction of current time interval
  integer(pInt) :: &
@@ -127,30 +122,36 @@ program DAMASK_spectral
    totalIncsCounter = 0_pInt, &                                                                     !< total # of increments
    convergedCounter = 0_pInt, &                                                                     !< # of converged increments
    notConvergedCounter = 0_pInt, &                                                                  !< # of non-converged increments
-   resUnit = 0_pInt, &                                                                              !< file unit for results writing
+   fileUnit = 0_pInt, &                                                                             !< file unit for reading load case and writing results
+   myStat, &
    statUnit = 0_pInt, &                                                                             !< file unit for statistics output
    lastRestartWritten = 0_pInt, &                                                                   !< total increment # at which last restart information was written
    stagIter
  character(len=6)  :: loadcase_string
  character(len=1024) :: &
-   incInfo, &                                                                                       !< string parsed to solution with information about current load case
+   incInfo
-   workingDir
  type(tLoadCase), allocatable, dimension(:) :: loadCases                                            !< array of all load cases
+ type(tLoadCase) :: newLoadCase
  type(tSolutionState), allocatable, dimension(:) :: solres
  integer(MPI_OFFSET_KIND) :: fileOffset
  integer(MPI_OFFSET_KIND), dimension(:), allocatable :: outputSize
  integer(pInt), parameter :: maxByteOut = 2147483647-4096                                           !< limit of one file output write https://trac.mpich.org/projects/mpich/ticket/1742
  integer(pInt), parameter :: maxRealOut = maxByteOut/pReal
  integer(pLongInt), dimension(2) :: outputIndex
- integer :: ierr
+ PetscErrorCode :: ierr
+ procedure(basic_init), pointer :: &
+   mech_init
+ procedure(basic_forward), pointer :: &
+   mech_forward
+ procedure(basic_solution), pointer :: &
+   mech_solution
 
  external :: &
    quit
 
-
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
- call CPFEM_initAll(el = 1_pInt, ip = 1_pInt)
+ call CPFEM_initAll
  write(6,'(/,a)')   ' <<<+-  DAMASK_spectral init  -+>>>'
  write(6,'(/,a,/)') ' Roters et al., Computational Materials Science, 2018'
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
@@ -162,15 +163,40 @@ program DAMASK_spectral
  if (any(thermal_type  == THERMAL_conduction_ID  )) nActiveFields = nActiveFields + 1
  if (any(damage_type   == DAMAGE_nonlocal_ID     )) nActiveFields = nActiveFields + 1
  allocate(solres(nActiveFields))
+ allocate(newLoadCase%ID(nActiveFields))
 
 !--------------------------------------------------------------------------------------------------
-! reading basic information from load case file and allocate data structure containing load cases
+! assign mechanics solver depending on selected type
- call IO_open_file(FILEUNIT,trim(loadCaseFile))
+ select case (spectral_solver)
- rewind(FILEUNIT)
+   case (DAMASK_spectral_SolverBasic_label)
+     mech_init     => basic_init
+     mech_forward  => basic_forward
+     mech_solution => basic_solution
+
+   case (DAMASK_spectral_SolverPolarisation_label)
+     if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
+       call IO_warning(42_pInt, ext_msg='debug Divergence')
+     mech_init     => polarisation_init
+     mech_forward  => polarisation_forward
+     mech_solution => polarisation_solution
+
+   case default
+     call IO_error(error_ID = 891_pInt, ext_msg = trim(spectral_solver))
+
+ end select
+
+!--------------------------------------------------------------------------------------------------
+! reading information from load case file and to sanity checks 
+ allocate (loadCases(0))                                                                            ! array of load cases
+ open(newunit=fileunit,iostat=myStat,file=trim(loadCaseFile),action='read')
+ if (myStat /= 0_pInt) call IO_error(100_pInt,el=myStat,ext_msg=trim(loadCaseFile))
  do
-   line = IO_read(FILEUNIT)
+   read(fileUnit, '(A)', iostat=myStat) line
-   if (trim(line) == IO_EOF) exit
+   if ( myStat /= 0_pInt) exit
    if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
+
+   currentLoadCase = currentLoadCase + 1_pInt
+
    chunkPos = IO_stringPos(line)
    do i = 1_pInt, chunkPos(1)                                                                       ! reading compulsory parameters for loadcase
      select case (IO_lc(IO_stringValue(line,chunkPos,i)))
@@ -181,83 +207,65 @@ program DAMASK_spectral
        case('n','incs','increments','steps','logincs','logincrements','logsteps')
          N_n = N_n + 1_pInt
      end select
-   enddo                                                                                            ! count all identifiers to allocate memory and do sanity check
    enddo
-
    if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1_pInt) &                                        ! sanity check
-   call IO_error(error_ID=837_pInt,ext_msg = trim(loadCaseFile))                                    ! error message for incomplete loadcase
+     call IO_error(error_ID=837_pInt,el=currentLoadCase,ext_msg = trim(loadCaseFile))               ! error message for incomplete loadcase
- allocate (loadCases(N_n))                                                                          ! array of load cases
- loadCases%stress%myType='stress'
 
-  do i = 1, size(loadCases)
+   newLoadCase%stress%myType='stress'
-   allocate(loadCases(i)%ID(nActiveFields))
    field = 1
-   loadCases(i)%ID(field) = FIELD_MECH_ID           ! mechanical active by default
+   newLoadCase%ID(field) = FIELD_MECH_ID                                                            ! mechanical active by default
    thermalActive: if (any(thermal_type  == THERMAL_conduction_ID)) then
      field = field + 1
-     loadCases(i)%ID(field) = FIELD_THERMAL_ID
+     newLoadCase%ID(field) = FIELD_THERMAL_ID
    endif thermalActive
    damageActive: if (any(damage_type   == DAMAGE_nonlocal_ID)) then
      field = field + 1
-     loadCases(i)%ID(field) = FIELD_DAMAGE_ID
+     newLoadCase%ID(field) = FIELD_DAMAGE_ID
    endif damageActive
- enddo
 
-!--------------------------------------------------------------------------------------------------
+   readIn: do i = 1_pInt, chunkPos(1)
-! reading the load case and assign values to the allocated data structure
- rewind(FILEUNIT)
- do
-   line = IO_read(FILEUNIT)
-   if (trim(line) == IO_EOF) exit
-   if (IO_isBlank(line)) cycle                                                                      ! skip empty lines
-   currentLoadCase = currentLoadCase + 1_pInt
-   chunkPos = IO_stringPos(line)
-   do i = 1_pInt, chunkPos(1)
      select case (IO_lc(IO_stringValue(line,chunkPos,i)))
        case('fdot','dotf','l','velocitygrad','velgrad','velocitygradient','f')                      ! assign values for the deformation BC matrix
          temp_valueVector = 0.0_pReal
          if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'fdot'.or. &                                 ! in case of Fdot, set type to fdot
              IO_lc(IO_stringValue(line,chunkPos,i)) == 'dotf') then
-           loadCases(currentLoadCase)%deformation%myType = 'fdot'
+           newLoadCase%deformation%myType = 'fdot'
          else if (IO_lc(IO_stringValue(line,chunkPos,i)) == 'f') then
-           loadCases(currentLoadCase)%deformation%myType = 'f'
+           newLoadCase%deformation%myType = 'f'
          else
-           loadCases(currentLoadCase)%deformation%myType = 'l'
+           newLoadCase%deformation%myType = 'l'
          endif
          do j = 1_pInt, 9_pInt
            temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*'                            ! true if not a *
            if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)           ! read value where applicable
          enddo
-         loadCases(currentLoadCase)%deformation%maskLogical = &                                     ! logical mask in 3x3 notation
+         newLoadCase%deformation%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))           ! logical mask in 3x3 notation
-               transpose(reshape(temp_maskVector,[ 3,3]))
+         newLoadCase%deformation%maskFloat   = merge(ones,zeros,newLoadCase%deformation%maskLogical)! float (1.0/0.0) mask in 3x3 notation
-         loadCases(currentLoadCase)%deformation%maskFloat   = &                                     ! float (1.0/0.0) mask in 3x3 notation
+         newLoadCase%deformation%values = math_plain9to33(temp_valueVector)                         ! values in 3x3 notation
-               merge(ones,zeros,loadCases(currentLoadCase)%deformation%maskLogical)
-         loadCases(currentLoadCase)%deformation%values = math_plain9to33(temp_valueVector)          ! values in 3x3 notation
        case('p','pk1','piolakirchhoff','stress', 's')
          temp_valueVector = 0.0_pReal
          do j = 1_pInt, 9_pInt
            temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*'                            ! true if not an asterisk
            if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)           ! read value where applicable
          enddo
-         loadCases(currentLoadCase)%stress%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
+         newLoadCase%stress%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
-         loadCases(currentLoadCase)%stress%maskFloat   = merge(ones,zeros,&
+         newLoadCase%stress%maskFloat   = merge(ones,zeros,newLoadCase%stress%maskLogical)
-                                                        loadCases(currentLoadCase)%stress%maskLogical)
+         newLoadCase%stress%values      = math_plain9to33(temp_valueVector)
-         loadCases(currentLoadCase)%stress%values      = math_plain9to33(temp_valueVector)
        case('t','time','delta')                                                                     ! increment time
-         loadCases(currentLoadCase)%time = IO_floatValue(line,chunkPos,i+1_pInt)
+         newLoadCase%time = IO_floatValue(line,chunkPos,i+1_pInt)
        case('n','incs','increments','steps')                                                        ! number of increments
-         loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1_pInt)
+         newLoadCase%incs = IO_intValue(line,chunkPos,i+1_pInt)
        case('logincs','logincrements','logsteps')                                                   ! number of increments (switch to log time scaling)
-         loadCases(currentLoadCase)%incs = IO_intValue(line,chunkPos,i+1_pInt)
+         newLoadCase%incs = IO_intValue(line,chunkPos,i+1_pInt)
-         loadCases(currentLoadCase)%logscale = 1_pInt
+         newLoadCase%logscale = 1_pInt
        case('freq','frequency','outputfreq')                                                        ! frequency of result writings
-         loadCases(currentLoadCase)%outputfrequency = IO_intValue(line,chunkPos,i+1_pInt)
+         newLoadCase%outputfrequency = IO_intValue(line,chunkPos,i+1_pInt)
        case('r','restart','restartwrite')                                                           ! frequency of writing restart information
-         loadCases(currentLoadCase)%restartfrequency = &
+         newLoadCase%restartfrequency = &
                max(0_pInt,IO_intValue(line,chunkPos,i+1_pInt))
        case('guessreset','dropguessing')
-         loadCases(currentLoadCase)%followFormerTrajectory = .false.                                ! do not continue to predict deformation along former trajectory
+         newLoadCase%followFormerTrajectory = .false.                                               ! do not continue to predict deformation along former trajectory
-       case('euler')                                                                                ! rotation of currentLoadCase given in euler angles
+       case('euler')                                                                                ! rotation of load case given in euler angles
          temp_valueVector = 0.0_pReal
          l = 1_pInt                                                                                 ! assuming values given in degrees
          k = 1_pInt                                                                                 ! assuming keyword indicating degree/radians present
@@ -272,108 +280,90 @@ program DAMASK_spectral
            temp_valueVector(j) = IO_floatValue(line,chunkPos,i+k+j)
          enddo
          if (l == 1_pInt) temp_valueVector(1:3) = temp_valueVector(1:3) * inRad                     ! convert to rad
-         loadCases(currentLoadCase)%rotation = math_EulerToR(temp_valueVector(1:3))                 ! convert rad Eulers to rotation matrix
+         newLoadCase%rotation = math_EulerToR(temp_valueVector(1:3))                                ! convert rad Eulers to rotation matrix
-       case('rotation','rot')                                                                       ! assign values for the rotation of currentLoadCase matrix
+       case('rotation','rot')                                                                       ! assign values for the rotation  matrix
          temp_valueVector = 0.0_pReal
          do j = 1_pInt, 9_pInt
            temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)
          enddo
-         loadCases(currentLoadCase)%rotation = math_plain9to33(temp_valueVector)
+         newLoadCase%rotation = math_plain9to33(temp_valueVector)
      end select
- enddo; enddo
+   enddo readIn
- close(FILEUNIT)
 
-!--------------------------------------------------------------------------------------------------
+   newLoadCase%followFormerTrajectory = merge(.true.,.false.,currentLoadCase > 1_pInt)              ! by default, guess from previous load case
-! consistency checks and output of load case
+
- loadCases(1)%followFormerTrajectory = .false.                                                      ! cannot guess along trajectory for first inc of first currentLoadCase
+   reportAndCheck: if (worldrank == 0) then
- errorID = 0_pInt
- if (worldrank == 0) then
-   checkLoadcases: do currentLoadCase = 1_pInt, size(loadCases)
      write (loadcase_string, '(i6)' ) currentLoadCase
      write(6,'(1x,a,i6)') 'load case: ', currentLoadCase
-     if (.not. loadCases(currentLoadCase)%followFormerTrajectory) &
+     if (.not. newLoadCase%followFormerTrajectory) write(6,'(2x,a)') 'drop guessing along trajectory'
-       write(6,'(2x,a)') 'drop guessing along trajectory'
+     if (newLoadCase%deformation%myType == 'l') then
-     if (loadCases(currentLoadCase)%deformation%myType == 'l') then
        do j = 1_pInt, 3_pInt
-         if (any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .true.) .and. &
+         if (any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .true.) .and. &
-             any(loadCases(currentLoadCase)%deformation%maskLogical(j,1:3) .eqv. .false.)) &
+             any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .false.)) errorID = 832_pInt      ! each row should be either fully or not at all defined
-                                                                    errorID = 832_pInt              ! each row should be either fully or not at all defined
        enddo
        write(6,'(2x,a)') 'velocity gradient:'
-     else if (loadCases(currentLoadCase)%deformation%myType == 'f') then
+     else if (newLoadCase%deformation%myType == 'f') then
        write(6,'(2x,a)') 'deformation gradient at end of load case:'
      else
        write(6,'(2x,a)') 'deformation gradient rate:'
      endif
      do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt
-       if(loadCases(currentLoadCase)%deformation%maskLogical(i,j)) then
+       if(newLoadCase%deformation%maskLogical(i,j)) then
-         write(6,'(2x,f12.7)',advance='no') loadCases(currentLoadCase)%deformation%values(i,j)
+         write(6,'(2x,f12.7)',advance='no') newLoadCase%deformation%values(i,j)
        else
          write(6,'(2x,12a)',advance='no') '     *      '
          endif
        enddo; write(6,'(/)',advance='no')
      enddo
-     if (any(loadCases(currentLoadCase)%stress%maskLogical .eqv. &
+     if (any(newLoadCase%stress%maskLogical .eqv. &
-             loadCases(currentLoadCase)%deformation%maskLogical)) errorID = 831_pInt                ! exclusive or masking only
+             newLoadCase%deformation%maskLogical)) errorID = 831_pInt                               ! exclusive or masking only
-     if (any(loadCases(currentLoadCase)%stress%maskLogical .and. &                                   
+     if (any(newLoadCase%stress%maskLogical .and. &
-             transpose(loadCases(currentLoadCase)%stress%maskLogical) .and. &
+             transpose(newLoadCase%stress%maskLogical) .and. &
              reshape([ .false.,.true.,.true.,.true.,.false.,.true.,.true.,.true.,.false.],[ 3,3]))) &
              errorID = 838_pInt                                                                     ! no rotation is allowed by stress BC
      write(6,'(2x,a)') 'stress / GPa:'
      do i = 1_pInt, 3_pInt; do j = 1_pInt, 3_pInt
-       if(loadCases(currentLoadCase)%stress%maskLogical(i,j)) then
+       if(newLoadCase%stress%maskLogical(i,j)) then
-         write(6,'(2x,f12.7)',advance='no') loadCases(currentLoadCase)%stress%values(i,j)*1e-9_pReal
+         write(6,'(2x,f12.7)',advance='no') newLoadCase%stress%values(i,j)*1e-9_pReal
        else
          write(6,'(2x,12a)',advance='no') '     *      '
        endif
        enddo; write(6,'(/)',advance='no')
      enddo
-    if (any(abs(math_mul33x33(loadCases(currentLoadCase)%rotation, &
+    if (any(abs(math_mul33x33(newLoadCase%rotation, &
-                math_transpose33(loadCases(currentLoadCase)%rotation))-math_I3) > &
+                transpose(newLoadCase%rotation))-math_I3) > &
                 reshape(spread(tol_math_check,1,9),[ 3,3]))&
-                .or. abs(math_det33(loadCases(currentLoadCase)%rotation)) > &
+                .or. abs(math_det33(newLoadCase%rotation)) > &
                 1.0_pReal + tol_math_check) errorID = 846_pInt                                      ! given rotation matrix contains strain
-     if (any(dNeq(loadCases(currentLoadCase)%rotation, math_I3))) &
+     if (any(dNeq(newLoadCase%rotation, math_I3))) &
        write(6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
-                math_transpose33(loadCases(currentLoadCase)%rotation)
+                transpose(newLoadCase%rotation)
-     if (loadCases(currentLoadCase)%time < 0.0_pReal)          errorID = 834_pInt                   ! negative time increment
+     if (newLoadCase%time < 0.0_pReal) errorID = 834_pInt                                           ! negative time increment
-     write(6,'(2x,a,f12.6)') 'time:       ', loadCases(currentLoadCase)%time
+     write(6,'(2x,a,f12.6)') 'time:       ', newLoadCase%time
-     if (loadCases(currentLoadCase)%incs < 1_pInt)             errorID = 835_pInt                   ! non-positive incs count
+     if (newLoadCase%incs < 1_pInt)    errorID = 835_pInt                                           ! non-positive incs count
-     write(6,'(2x,a,i5)')    'increments: ', loadCases(currentLoadCase)%incs
+     write(6,'(2x,a,i5)')    'increments: ', newLoadCase%incs
-     if (loadCases(currentLoadCase)%outputfrequency < 1_pInt)  errorID = 836_pInt                   ! non-positive result frequency
+     if (newLoadCase%outputfrequency < 1_pInt)  errorID = 836_pInt                                  ! non-positive result frequency
-     write(6,'(2x,a,i5)')    'output  frequency:  ', &
+     write(6,'(2x,a,i5)')    'output  frequency:  ', newLoadCase%outputfrequency
-                loadCases(currentLoadCase)%outputfrequency
+     write(6,'(2x,a,i5,/)')  'restart frequency:  ', newLoadCase%restartfrequency
-     write(6,'(2x,a,i5,/)')  'restart frequency:  ', &
-                loadCases(currentLoadCase)%restartfrequency
      if (errorID > 0_pInt) call IO_error(error_ID = errorID, ext_msg = loadcase_string)             ! exit with error message
-   enddo checkLoadcases
+   endif reportAndCheck
- endif
+   loadCases = [loadCases,newLoadCase]                                                              ! load case is ok, append it
+ enddo
+ close(fileUnit)
 
 !--------------------------------------------------------------------------------------------------
-! doing initialization depending on selected solver
+! doing initialization depending on active solvers
  call Utilities_init()
  do field = 1, nActiveFields
    select case (loadCases(1)%ID(field))
      case(FIELD_MECH_ID)
-       select case (spectral_solver)
+       call mech_init
-         case (DAMASK_spectral_SolverBasic_label)
-           call basic_init
-           
-         case (DAMASK_spectral_SolverPolarisation_label)
-           if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
-           call IO_warning(42_pInt, ext_msg='debug Divergence')
-           call Polarisation_init
-
-         case default
-           call IO_error(error_ID = 891_pInt, ext_msg = trim(spectral_solver))
-       
-       end select 
      
      case(FIELD_THERMAL_ID)
        call spectral_thermal_init
 
      case(FIELD_DAMAGE_ID)
-       call spectral_damage_init()
+       call spectral_damage_init
 
    end select
  enddo
@@ -382,22 +372,22 @@ program DAMASK_spectral
 ! write header of output file
  if (worldrank == 0) then
    writeHeader: if (interface_restartInc < 1_pInt) then
-     open(newunit=resUnit,file=trim(getSolverJobName())//&
+     open(newunit=fileUnit,file=trim(getSolverJobName())//&
                                  '.spectralOut',form='UNFORMATTED',status='REPLACE')
-     write(resUnit) 'load:',       trim(loadCaseFile)                                               ! ... and write header
+     write(fileUnit) 'load:',       trim(loadCaseFile)                                               ! ... and write header
-     write(resUnit) 'workingdir:', trim(workingDir)
+     write(fileUnit) 'workingdir:', 'n/a'
-     write(resUnit) 'geometry:',   trim(geometryFile)
+     write(fileUnit) 'geometry:',   trim(geometryFile)
-     write(resUnit) 'grid:',       grid
+     write(fileUnit) 'grid:',       grid
-     write(resUnit) 'size:',       geomSize
+     write(fileUnit) 'size:',       geomSize
-     write(resUnit) 'materialpoint_sizeResults:', materialpoint_sizeResults
+     write(fileUnit) 'materialpoint_sizeResults:', materialpoint_sizeResults
-     write(resUnit) 'loadcases:',  size(loadCases)
+     write(fileUnit) 'loadcases:',  size(loadCases)
-     write(resUnit) 'frequencies:', loadCases%outputfrequency                                       ! one entry per LoadCase
+     write(fileUnit) 'frequencies:', loadCases%outputfrequency                                       ! one entry per LoadCase
-     write(resUnit) 'times:',      loadCases%time                                                   ! one entry per LoadCase
+     write(fileUnit) 'times:',      loadCases%time                                                   ! one entry per LoadCase
-     write(resUnit) 'logscales:',  loadCases%logscale
+     write(fileUnit) 'logscales:',  loadCases%logscale
-     write(resUnit) 'increments:', loadCases%incs                                                   ! one entry per LoadCase
+     write(fileUnit) 'increments:', loadCases%incs                                                   ! one entry per LoadCase
-     write(resUnit) 'startingIncrement:', restartInc                                                ! start with writing out the previous inc
+     write(fileUnit) 'startingIncrement:', restartInc                                                ! start with writing out the previous inc
-     write(resUnit) 'eoh'
+     write(fileUnit) 'eoh'
-     close(resUnit)                                                                                 ! end of header
+     close(fileUnit)                                                                                 ! end of header
      open(newunit=statUnit,file=trim(getSolverJobName())//&
                                  '.sta',form='FORMATTED',status='REPLACE')
      write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded'                 ! statistics file
@@ -419,13 +409,13 @@ program DAMASK_spectral
  call MPI_file_open(PETSC_COMM_WORLD, trim(getSolverJobName())//'.spectralOut', &
                     MPI_MODE_WRONLY + MPI_MODE_APPEND, &
                     MPI_INFO_NULL, &
-                    resUnit, &
+                    fileUnit, &
                     ierr)
  if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_open')
- call MPI_file_get_position(resUnit,fileOffset,ierr)                                                ! get offset from header
+ call MPI_file_get_position(fileUnit,fileOffset,ierr)                                                ! get offset from header
  if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_get_position')
  fileOffset = fileOffset + sum(outputSize(1:worldrank))                                             ! offset of my process in file (header + processes before me)
- call MPI_file_seek (resUnit,fileOffset,MPI_SEEK_SET,ierr)
+ call MPI_file_seek (fileUnit,fileOffset,MPI_SEEK_SET,ierr)
  if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_seek')
 
  writeUndeformed: if (interface_restartInc < 1_pInt) then
@@ -433,7 +423,7 @@ program DAMASK_spectral
    do i = 1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1         ! slice the output of my process in chunks not exceeding the limit for one output
      outputIndex = int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &               ! QUESTION: why not starting i at 0 instead of murky 1?
                              min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
-     call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)), &
+     call MPI_file_write(fileUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)), &
                                  [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
                          int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)), &
                          MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
@@ -441,14 +431,12 @@ program DAMASK_spectral
    enddo
    fileOffset = fileOffset + sum(outputSize)                                                        ! forward to current file position
  endif writeUndeformed
-!--------------------------------------------------------------------------------------------------
+
-! looping over loadcases
+
  loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases)
-   time0 = time                                                                                     ! currentLoadCase start time
+   time0 = time                                                                                     ! load case start time
    guess = loadCases(currentLoadCase)%followFormerTrajectory                                        ! change of load case? homogeneous guess for the first inc
 
-!--------------------------------------------------------------------------------------------------
-! loop over incs defined in input file for current currentLoadCase
    incLooping: do inc = 1_pInt, loadCases(currentLoadCase)%incs
      totalIncsCounter = totalIncsCounter + 1_pInt
 
@@ -458,13 +446,13 @@ program DAMASK_spectral
      if (loadCases(currentLoadCase)%logscale == 0_pInt) then                                        ! linear scale
        timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal)
      else
-       if (currentLoadCase == 1_pInt) then                                                          ! 1st currentLoadCase of logarithmic scale
+       if (currentLoadCase == 1_pInt) then                                                          ! 1st load case of logarithmic scale
-         if (inc == 1_pInt) then                                                                    ! 1st inc of 1st currentLoadCase of logarithmic scale
+         if (inc == 1_pInt) then                                                                    ! 1st inc of 1st load case of logarithmic scale
            timeinc = loadCases(1)%time*(2.0_pReal**real(    1_pInt-loadCases(1)%incs ,pReal))       ! assume 1st inc is equal to 2nd
-         else                                                                                       ! not-1st inc of 1st currentLoadCase of logarithmic scale
+         else                                                                                       ! not-1st inc of 1st load case of logarithmic scale
            timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1_pInt-loadCases(1)%incs ,pReal))
          endif
-       else                                                                                         ! not-1st currentLoadCase of logarithmic scale
+       else                                                                                         ! not-1st load case of logarithmic scale
          timeinc = time0 * &
               ( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc         ,pReal)/&
                                                     real(loadCases(currentLoadCase)%incs ,pReal))&
@@ -480,8 +468,6 @@ program DAMASK_spectral
      else skipping
        stepFraction = 0_pInt                                                                        ! fraction scaled by stepFactor**cutLevel
 
-!--------------------------------------------------------------------------------------------------
-! loop over sub step
        subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel)
          remainingLoadCaseTime = loadCases(currentLoadCase)%time+time0 - time
          time = time + timeinc                                                                      ! forward target time
@@ -512,22 +498,12 @@ program DAMASK_spectral
          do field = 1, nActiveFields
            select case(loadCases(currentLoadCase)%ID(field))
              case(FIELD_MECH_ID)
-               select case (spectral_solver)
+               call mech_forward (&
-                 case (DAMASK_spectral_SolverBasic_label)
-                   call Basic_forward (&
                        guess,timeinc,timeIncOld,remainingLoadCaseTime, &
                        deformation_BC     = loadCases(currentLoadCase)%deformation, &
                        stress_BC          = loadCases(currentLoadCase)%stress, &
                        rotation_BC        = loadCases(currentLoadCase)%rotation)
 
-                 case (DAMASK_spectral_SolverPolarisation_label)
-                   call Polarisation_forward (&
-                       guess,timeinc,timeIncOld,remainingLoadCaseTime, &
-                       deformation_BC     = loadCases(currentLoadCase)%deformation, &
-                       stress_BC          = loadCases(currentLoadCase)%stress, &
-                       rotation_BC        = loadCases(currentLoadCase)%rotation)
-               end select
-
              case(FIELD_THERMAL_ID); call spectral_thermal_forward()
              case(FIELD_DAMAGE_ID);  call spectral_damage_forward()
            end select
@@ -541,21 +517,11 @@ program DAMASK_spectral
            do field = 1, nActiveFields
              select case(loadCases(currentLoadCase)%ID(field))
                case(FIELD_MECH_ID)
-                 select case (spectral_solver)
+                 solres(field) = mech_solution (&
-                   case (DAMASK_spectral_SolverBasic_label)
-                     solres(field) = Basic_solution (&
                                         incInfo,timeinc,timeIncOld, &
                                         stress_BC          = loadCases(currentLoadCase)%stress, &
                                         rotation_BC        = loadCases(currentLoadCase)%rotation)
 
-                   case (DAMASK_spectral_SolverPolarisation_label)
-                     solres(field) = Polarisation_solution (&
-                         incInfo,timeinc,timeIncOld, &
-                         stress_BC          = loadCases(currentLoadCase)%stress, &
-                         rotation_BC        = loadCases(currentLoadCase)%rotation)
-
-                 end select
-
                case(FIELD_THERMAL_ID)
                  solres(field) = spectral_thermal_solution(timeinc,timeIncOld,remainingLoadCaseTime)
 
@@ -595,7 +561,7 @@ program DAMASK_spectral
            write(6,'(/,a)') ' cutting back '
          else                                                                                       ! no more options to continue
            call IO_warning(850_pInt)
-           call MPI_file_close(resUnit,ierr)
+           call MPI_file_close(fileUnit,ierr)
            close(statUnit)
            call quit(-1_pInt*(lastRestartWritten+1_pInt))                                           ! quit and provide information about last restart inc written
          endif
@@ -618,12 +584,12 @@ program DAMASK_spectral
          write(6,'(1/,a)') ' ... writing results to file ......................................'
          flush(6)
          call materialpoint_postResults()
-         call MPI_file_seek (resUnit,fileOffset,MPI_SEEK_SET,ierr)
+         call MPI_file_seek (fileUnit,fileOffset,MPI_SEEK_SET,ierr)
          if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_seek')
          do i=1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1     ! slice the output of my process in chunks not exceeding the limit for one output
            outputIndex=int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &
                       min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
-           call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
+           call MPI_file_write(fileUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
                                        [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
                                int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)),&
                                MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
@@ -651,66 +617,12 @@ program DAMASK_spectral
    convergedCounter, ' out of ', &
    notConvergedCounter + convergedCounter, ' (', &
    real(convergedCounter, pReal)/&
-   real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, &
+   real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, ' %) increments converged!'
-   ' %) increments converged!'
  flush(6)
- call MPI_file_close(resUnit,ierr)
+ call MPI_file_close(fileUnit,ierr)
  close(statUnit)
 
- if (notConvergedCounter > 0_pInt) call quit(3_pInt)                                                ! error if some are not converged
+ if (notConvergedCounter > 0_pInt) call quit(2_pInt)                                                ! error if some are not converged
  call quit(0_pInt)                                                                                  ! no complains ;)
 
 end program DAMASK_spectral
-
-
-!--------------------------------------------------------------------------------------------------
-!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief quit subroutine to mimic behavior of FEM solvers
-!> @details exits the Spectral solver and reports time and duration. Exit code 0 signals
-!> everything went fine. Exit code 1 signals an error, message according to IO_error. Exit code
-!> 2 signals no converged solution and increment of last saved restart information is written to
-!> stderr. Exit code 3 signals no severe problems, but some increments did not converge
-!--------------------------------------------------------------------------------------------------
-subroutine quit(stop_id)
-#include <petsc/finclude/petscsys.h>
- use MPI
- use prec, only: &
-   pInt
- 
- implicit none
- integer(pInt), intent(in) :: stop_id
- integer, dimension(8) :: dateAndTime                                                               ! type default integer
- integer(pInt) :: error = 0_pInt
- PetscErrorCode :: ierr = 0
- logical :: ErrorInQuit
- 
- external :: &
-   PETScFinalize
-
- call PETScFinalize(ierr)
- if (ierr /= 0) write(6,'(a)') ' Error in PETScFinalize'
-#ifdef _OPENMP
- call MPI_finalize(error)
- if (error /= 0) write(6,'(a)') ' Error in MPI_finalize'
-#endif
- ErrorInQuit = (ierr /= 0 .or. error /= 0_pInt)
- 
- call date_and_time(values = dateAndTime)
- write(6,'(/,a)') 'DAMASK terminated on:'
- write(6,'(a,2(i2.2,a),i4.4)') 'Date:               ',dateAndTime(3),'/',&
-                                                      dateAndTime(2),'/',&
-                                                      dateAndTime(1)
- write(6,'(a,2(i2.2,a),i2.2)') 'Time:               ',dateAndTime(5),':',&
-                                                      dateAndTime(6),':',&
-                                                      dateAndTime(7)
-
- if (stop_id == 0_pInt .and. .not. ErrorInQuit) stop 0                                              ! normal termination
- if (stop_id <  0_pInt .and. .not. ErrorInQuit) then                                                ! terminally ill, restart might help
-   write(0,'(a,i6)') 'restart information available at ', stop_id*(-1_pInt)
-   stop 2
- endif
- if (stop_id == 3_pInt .and. .not. ErrorInQuit) stop 3                                              ! not all incs converged
- 
- stop 1                                                                                             ! error (message from IO_error)
-
-end subroutine quit

src/FEM_mech.f90

@@ -5,12 +5,14 @@
 !> @brief FEM PETSc solver
 !--------------------------------------------------------------------------------------------------
 module FEM_mech
+#include <petsc/finclude/petscdmplex.h>
+#include <petsc/finclude/petscdm.h>
 #include <petsc/finclude/petsc.h>
 
-use PETScdmda
+ use PETScsnes
-use PETScsnes
+ use PETScDM
-use PETScDM
+ use PETScDMplex
-use PETScDMplex
+ use PETScDT
  use prec, only: & 
    pInt, &
    pReal
@@ -20,9 +22,6 @@ use PETScDMplex
    tSolutionState, &
    tFieldBC, &
    tComponentBC
- use numerics, only: &
-   worldrank, &
-   worldsize  
  use mesh, only: &
    mesh_Nboundaries, &
    mesh_boundaries
@@ -45,7 +44,7 @@ use PETScDMplex
  SNES,                           private :: mech_snes
  Vec,                            private :: solution, solution_rate, solution_local
  PetscInt,                       private :: dimPlex, cellDof, nQuadrature, nBasis
- PetscReal, allocatable, target,dimension(:), private :: qPoints, qWeights
+ PetscReal, allocatable, target, private :: qPoints(:), qWeights(:)
  MatNullSpace,                   private :: matnull
 
 !--------------------------------------------------------------------------------------------------
@@ -61,27 +60,6 @@ use PETScDMplex
    FEM_mech_solution ,&
    FEM_mech_forward, &
    FEM_mech_destroy
-
- external :: &
-   MatZeroRowsColumnsLocalIS, &
-   PetscQuadratureCreate, &
-   PetscFECreateDefault, &
-   PetscFESetQuadrature, &
-   PetscFEGetDimension, &
-   PetscFEDestroy, &
-   PetscFEGetDualSpace, &
-   PetscQuadratureDestroy, &
-   PetscDSSetDiscretization, &
-   PetscDSGetTotalDimension, &
-   PetscDSGetDiscretization, &
-   PetscDualSpaceGetFunctional, &
-   DMGetLabelSize, &
-   DMSNESSetFunctionLocal, &
-   DMSNESSetJacobianLocal, &
-   SNESSetOptionsPrefix, &
-   SNESSetConvergenceTest, &
-   PetscObjectSetName
-   
 contains
 
 !--------------------------------------------------------------------------------------------------
@@ -97,7 +75,6 @@ subroutine FEM_mech_init(fieldBC)
  use mesh, only: &
    geomMesh
  use numerics, only: &
-   worldrank, &
    itmax, &
    integrationOrder
  use FEM_Zoo, only: &
@@ -115,14 +92,14 @@ subroutine FEM_mech_init(fieldBC)
  DMLabel                                :: BCLabel
  PetscInt,          allocatable, target :: numComp(:), numDoF(:), bcField(:)
  PetscInt,                      pointer :: pNumComp(:), pNumDof(:), pBcField(:), pBcPoint(:)
- PetscInt                               :: numBC, bcSize
+ PetscInt                               :: numBC, bcSize, nc
  IS                                     :: bcPoint
  IS,                allocatable, target :: bcComps(:), bcPoints(:)
  IS,                            pointer :: pBcComps(:), pBcPoints(:)
  PetscSection                           :: section
  PetscInt                               :: field, faceSet, topologDim, nNodalPoints
- PetscReal,                     pointer :: qPointsP(:), qWeightsP(:), &
+ PetscReal,      dimension(:)     ,  pointer :: qPointsP, qWeightsP, &
-                                           nodalPointsP(:), nodalWeightsP(:)
+                                           nodalPointsP, nodalWeightsP
  PetscReal,         allocatable, target :: nodalPoints(:), nodalWeights(:)
  PetscScalar,                   pointer :: px_scal(:)
  PetscScalar,       allocatable, target ::  x_scal(:)
@@ -144,20 +121,21 @@ subroutine FEM_mech_init(fieldBC)
 
 !--------------------------------------------------------------------------------------------------
 ! Setup FEM mech discretization
- allocate(qPoints(dimPlex*FEM_Zoo_nQuadrature(dimPlex,integrationOrder)))
- allocate(qWeights(FEM_Zoo_nQuadrature(dimPlex,integrationOrder)))
  qPoints = FEM_Zoo_QuadraturePoints(dimPlex,integrationOrder)%p
  qWeights = FEM_Zoo_QuadratureWeights(dimPlex,integrationOrder)%p
  nQuadrature = FEM_Zoo_nQuadrature(dimPlex,integrationOrder)
  qPointsP => qPoints
  qWeightsP => qWeights
  call PetscQuadratureCreate(PETSC_COMM_SELF,mechQuad,ierr); CHKERRQ(ierr)
- call PetscQuadratureSetData(mechQuad,dimPlex,nQuadrature,qPointsP,qWeightsP,ierr)
  CHKERRQ(ierr)
- call PetscFECreateDefault(mech_mesh,dimPlex,dimPlex,PETSC_TRUE,prefix, &
+ nc = dimPlex
+ call PetscQuadratureSetData(mechQuad,dimPlex,nc,nQuadrature,qPointsP,qWeightsP,ierr)
+ CHKERRQ(ierr)
+ call PetscFECreateDefault(PETSC_COMM_SELF,dimPlex,nc,PETSC_TRUE,prefix, &
                            integrationOrder,mechFE,ierr); CHKERRQ(ierr)
  call PetscFESetQuadrature(mechFE,mechQuad,ierr); CHKERRQ(ierr)
  call PetscFEGetDimension(mechFE,nBasis,ierr); CHKERRQ(ierr)
+ nBasis = nBasis/nc
  call DMGetDS(mech_mesh,mechDS,ierr); CHKERRQ(ierr)
  call PetscDSAddDiscretization(mechDS,mechFE,ierr); CHKERRQ(ierr)
  call PetscDSGetTotalDimension(mechDS,cellDof,ierr); CHKERRQ(ierr)
@@ -168,7 +146,7 @@ subroutine FEM_mech_init(fieldBC)
 ! Setup FEM mech boundary conditions
  call DMGetLabel(mech_mesh,'Face Sets',BCLabel,ierr); CHKERRQ(ierr)
  call DMPlexLabelComplete(mech_mesh,BCLabel,ierr); CHKERRQ(ierr)
- call DMGetDefaultSection(mech_mesh,section,ierr); CHKERRQ(ierr)
+ call DMGetSection(mech_mesh,section,ierr); CHKERRQ(ierr)
  allocate(numComp(1), source=dimPlex); pNumComp => numComp
  allocate(numDof(dimPlex+1), source = 0); pNumDof  => numDof
  do topologDim = 0, dimPlex
@@ -210,7 +188,7 @@ subroutine FEM_mech_init(fieldBC)
                           numBC,pBcField,pBcComps,pBcPoints,PETSC_NULL_IS, &
                           section,ierr)
  CHKERRQ(ierr)
- call DMSetDefaultSection(mech_mesh,section,ierr); CHKERRQ(ierr)
+ call DMSetSection(mech_mesh,section,ierr); CHKERRQ(ierr)
  do faceSet = 1, numBC
    call ISDestroy(bcPoints(faceSet),ierr); CHKERRQ(ierr)
  enddo
@@ -250,7 +228,7 @@ subroutine FEM_mech_init(fieldBC)
  pV0 => v0
  pCellJ => cellJ
  pInvcellJ => invcellJ
- call DMGetDefaultSection(mech_mesh,section,ierr); CHKERRQ(ierr)
+ call DMGetSection(mech_mesh,section,ierr); CHKERRQ(ierr)
  call DMGetDS(mech_mesh,mechDS,ierr); CHKERRQ(ierr)
  call PetscDSGetDiscretization(mechDS,0,mechFE,ierr)
  CHKERRQ(ierr)
@@ -262,12 +240,12 @@ subroutine FEM_mech_init(fieldBC)
    call  DMPlexComputeCellGeometryAffineFEM(mech_mesh,cell,pV0,pCellJ,pInvcellJ,detJ,ierr) 
    CHKERRQ(ierr)
    cellJMat = reshape(pCellJ,shape=[dimPlex,dimPlex])
-   do basis = 0, nBasis-1
+   do basis = 0, nBasis*dimPlex-1, dimPlex
      call PetscDualSpaceGetFunctional(mechDualSpace,basis,functional,ierr)
      CHKERRQ(ierr)
-     call PetscQuadratureGetData(functional,dimPlex,nNodalPoints,nodalPointsP,nodalWeightsP,ierr)
+     call PetscQuadratureGetData(functional,dimPlex,nc,nNodalPoints,nodalPointsP,nodalWeightsP,ierr)
      CHKERRQ(ierr)
-     x_scal(basis*dimPlex+1:(basis+1)*dimPlex) = pV0 + matmul(transpose(cellJMat),nodalPointsP + 1.0)
+     x_scal(basis+1:basis+dimPlex) = pV0 + matmul(transpose(cellJMat),nodalPointsP + 1.0)
    enddo
    px_scal => x_scal
    call DMPlexVecSetClosure(mech_mesh,section,solution_local,cell,px_scal,INSERT_ALL_VALUES,ierr)
@@ -371,7 +349,7 @@ subroutine FEM_mech_formResidual(dm_local,xx_local,f_local,dummy,ierr)
  pV0 => v0
  pCellJ => cellJ
  pInvcellJ => invcellJ
- call DMGetDefaultSection(dm_local,section,ierr); CHKERRQ(ierr)
+ call DMGetSection(dm_local,section,ierr); CHKERRQ(ierr)
  call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr)
  call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr)
  CHKERRQ(ierr)
@@ -405,8 +383,8 @@ subroutine FEM_mech_formResidual(dm_local,xx_local,f_local,dummy,ierr)
        do comp = 0, dimPlex-1
          cidx = basis*dimPlex+comp
          BMat(comp*dimPlex+1:(comp+1)*dimPlex,basis*dimPlex+comp+1) = &
-           matmul(IcellJMat,basisFieldDer((qPt*nBasis*dimPlex+cidx  )*dimPlex+1: &
+           matmul(IcellJMat,basisFieldDer((((qPt*nBasis + basis)*dimPlex + comp)*dimPlex+comp  )*dimPlex+1: &
-                                          (qPt*nBasis*dimPlex+cidx+1)*dimPlex   ))
+                                          (((qPt*nBasis + basis)*dimPlex + comp)*dimPlex+comp+1)*dimPlex))
        enddo
      enddo
      materialpoint_F(1:dimPlex,1:dimPlex,qPt+1,cell+1) = &
@@ -446,8 +424,8 @@ subroutine FEM_mech_formResidual(dm_local,xx_local,f_local,dummy,ierr)
        do comp = 0, dimPlex-1
          cidx = basis*dimPlex+comp
          BMat(comp*dimPlex+1:(comp+1)*dimPlex,basis*dimPlex+comp+1) = &
-           matmul(IcellJMat,basisFieldDer((qPt*nBasis*dimPlex+cidx  )*dimPlex+1: &
+           matmul(IcellJMat,basisFieldDer((((qPt*nBasis + basis)*dimPlex + comp)*dimPlex+comp  )*dimPlex+1: &
-                                          (qPt*nBasis*dimPlex+cidx+1)*dimPlex   ))
+                                          (((qPt*nBasis + basis)*dimPlex + comp)*dimPlex+comp+1)*dimPlex))
        enddo
      enddo
      f_scal = f_scal + &
@@ -520,8 +498,8 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
  call MatZeroEntries(Jac,ierr); CHKERRQ(ierr)
  call DMGetDS(dm_local,prob,ierr); CHKERRQ(ierr)
  call PetscDSGetTabulation(prob,0,basisField,basisFieldDer,ierr)
- call DMGetDefaultSection(dm_local,section,ierr); CHKERRQ(ierr)
+ call DMGetSection(dm_local,section,ierr); CHKERRQ(ierr)
- call DMGetDefaultGlobalSection(dm_local,gSection,ierr); CHKERRQ(ierr)
+ call DMGetGlobalSection(dm_local,gSection,ierr); CHKERRQ(ierr)
  
  call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
  call VecWAXPY(x_local,1.0,xx_local,solution_local,ierr); CHKERRQ(ierr)
@@ -555,8 +533,8 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
        do comp = 0, dimPlex-1
          cidx = basis*dimPlex+comp
          BMat(comp*dimPlex+1:(comp+1)*dimPlex,basis*dimPlex+comp+1) = &
-           matmul(IcellJMat,basisFieldDer((qPt*nBasis*dimPlex+cidx  )*dimPlex+1: &
+           matmul(IcellJMat,basisFieldDer((((qPt*nBasis + basis)*dimPlex + comp)*dimPlex+comp  )*dimPlex+1: &
-                                          (qPt*nBasis*dimPlex+cidx+1)*dimPlex   ))
+                                          (((qPt*nBasis + basis)*dimPlex + comp)*dimPlex+comp+1)*dimPlex))
        enddo
      enddo
      MatA = matmul(reshape(reshape(materialpoint_dPdF(1:dimPlex,1:dimPlex,1:dimPlex,1:dimPlex,qPt+1,cell+1), &
@@ -605,7 +583,7 @@ subroutine FEM_mech_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,ierr)
  
 !--------------------------------------------------------------------------------------------------
 ! apply boundary conditions 
- !call DMPlexCreateRigidBody(dm_local,matnull,ierr); CHKERRQ(ierr) MD: linker error
+ call DMPlexCreateRigidBody(dm_local,matnull,ierr); CHKERRQ(ierr)
  call MatSetNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
  call MatSetNearNullSpace(Jac,matnull,ierr); CHKERRQ(ierr)
  call MatNullSpaceDestroy(matnull,ierr); CHKERRQ(ierr)
@@ -646,7 +624,7 @@ subroutine FEM_mech_forward(guess,timeinc,timeinc_old,fieldBC)
    ForwardData = .True.
    materialpoint_F0 = materialpoint_F
    call SNESGetDM(mech_snes,dm_local,ierr); CHKERRQ(ierr)                                                 !< retrieve mesh info from mech_snes into dm_local
-   call DMGetDefaultSection(dm_local,section,ierr); CHKERRQ(ierr)
+   call DMGetSection(dm_local,section,ierr); CHKERRQ(ierr)
    call DMGetLocalVector(dm_local,x_local,ierr); CHKERRQ(ierr)
    call VecSet(x_local,0.0,ierr); CHKERRQ(ierr)
    call DMGlobalToLocalBegin(dm_local,solution,INSERT_VALUES,x_local,ierr)                       !< retrieve my partition of global solution vector
@@ -684,6 +662,7 @@ end subroutine FEM_mech_forward
 !--------------------------------------------------------------------------------------------------
 subroutine FEM_mech_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,dummy,ierr)
  use numerics, only: &
+   worldrank, &
    err_struct_tolAbs, &
    err_struct_tolRel
  use IO, only: &

src/FEM_utilities.f90

@@ -3,9 +3,12 @@
 !> @brief Utilities used by the FEM solver
 !--------------------------------------------------------------------------------------------------
 module FEM_utilities
-#include <petsc/finclude/petsc.h>
+#include <petsc/finclude/petscdmplex.h>
+#include <petsc/finclude/petscdmda.h>
+#include <petsc/finclude/petscis.h>
  use prec, only: pReal, pInt
 
+use PETScdmplex
 use PETScdmda
 use PETScis
 
@@ -21,24 +24,14 @@ use PETScis
 ! grid related information information
  real(pReal),   public                :: wgt                                                        !< weighting factor 1/Nelems
  real(pReal),   public                :: wgtDof                                                     !< weighting factor 1/Nelems
- real(pReal),   public                :: C_volAvg(3,3,3,3)
   
 !--------------------------------------------------------------------------------------------------
 ! output data
- PetscViewer,                    public :: resUnit
  Vec,                            public :: coordinatesVec
- Vec,               allocatable, public :: homogenizationResultsVec(:), &
-                                           crystalliteResultsVec(:,:), &
-                                           phaseResultsVec(:,:) 
-
 !--------------------------------------------------------------------------------------------------
 ! field labels information
  character(len=*),                         parameter,            public :: &
-   FIELD_MECH_label     = 'mechanical', &
+   FIELD_MECH_label     = 'mechanical'
-   FIELD_THERMAL_label  = 'thermal', &
-   FIELD_DAMAGE_label   = 'damage', &
-   FIELD_SOLUTE_label   = 'solute', &
-   FIELD_MGTWIN_label   = 'mgtwin'
 
  enum, bind(c)
    enumerator :: FIELD_UNDEFINED_ID, &
@@ -123,34 +116,10 @@ use PETScis
    utilities_indexActiveSet, &
    utilities_destroy, &
    FIELD_MECH_ID, &
-   FIELD_THERMAL_ID, &
-   FIELD_DAMAGE_ID, &
-   FIELD_SOLUTE_ID, &
-   FIELD_MGTWIN_ID, &
    COMPONENT_MECH_X_ID, &
    COMPONENT_MECH_Y_ID, &
    COMPONENT_MECH_Z_ID, &
-   COMPONENT_THERMAL_T_ID, &
+   COMPONENT_THERMAL_T_ID
-   COMPONENT_DAMAGE_PHI_ID, &
-   COMPONENT_SOLUTE_CV_ID, &
-   COMPONENT_SOLUTE_CVPOT_ID, &
-   COMPONENT_SOLUTE_CH_ID, &
-   COMPONENT_SOLUTE_CHPOT_ID, &
-   COMPONENT_SOLUTE_CVaH_ID, &
-   COMPONENT_SOLUTE_CVaHPOT_ID, &
-   COMPONENT_MGTWIN_PHI_ID
-
- external :: &
-   PetscOptionsInsertString, &
-   PetscObjectSetName, &
-   DMPlexGetHeightStratum, &
-   DMGetLabelIdIS, &
-   DMPlexGetChart, &
-   DMPlexLabelComplete, &
-   PetscViewerHDF5Open, &
-   PetscViewerHDF5PushGroup, &
-   PetscViewerHDF5PopGroup, &
-   PetscViewerDestroy
 
 contains 
 
@@ -167,6 +136,7 @@ subroutine utilities_init()
    IO_timeStamp, &
    IO_open_file
  use numerics, only: &                        
+   structOrder, &
    integrationOrder, &
    worldsize, & 
    worldrank, &
@@ -190,14 +160,11 @@ subroutine utilities_init()
 
  implicit none
 
- character(len=1024)                :: petsc_optionsPhysics, grainStr
+ character(len=1024)                :: petsc_optionsPhysics
  integer(pInt)                      :: dimPlex
  integer(pInt)                      :: headerID = 205_pInt
- PetscInt,    dimension(:), pointer :: points
+ PetscInt,    allocatable           :: nEntities(:), nOutputCells(:), nOutputNodes(:)
- PetscInt,    allocatable           :: nEntities(:), nOutputCells(:), nOutputNodes(:), mappingCells(:)
+ PetscInt                           :: dim
- PetscInt                           :: cellStart, cellEnd, cell, ip, dim, ctr, qPt
- PetscInt,              allocatable :: connectivity(:,:)
- Vec                                :: connectivityVec
  PetscErrorCode                     :: ierr
 
  write(6,'(/,a)')   ' <<<+-  DAMASK_FEM_utilities init  -+>>>'
@@ -221,15 +188,12 @@ subroutine utilities_init()
  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_defaultOptions),ierr)
  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr)
  CHKERRQ(ierr)
- !write(petsc_optionsPhysics,'(a,i0)') '-mechFE_petscspace_order '   , structOrder
+ write(petsc_optionsPhysics,'(a,i0)') '-mechFE_petscspace_degree '   , structOrder
  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_optionsPhysics),ierr)
  CHKERRQ(ierr)
  
  wgt = 1.0/real(mesh_maxNips*mesh_NcpElemsGlobal,pReal)
 
- call PetscViewerHDF5Open(PETSC_COMM_WORLD, trim(getSolverJobName())//'.h5', &
-                          FILE_MODE_WRITE, resUnit, ierr); CHKERRQ(ierr)
- call PetscViewerHDF5PushGroup(resUnit, '/', ierr); CHKERRQ(ierr)  
  call DMGetDimension(geomMesh,dimPlex,ierr); CHKERRQ(ierr) 
  allocate(nEntities(dimPlex+1), source=0)
  allocate(nOutputNodes(worldsize), source = 0)
@@ -257,178 +221,6 @@ subroutine utilities_init()
    write(headerID, '(a,i0)') 'number of cells : ', sum(nOutputCells)
  endif 
 
- allocate(connectivity(2**dimPlex,nOutputCells(worldrank+1)))
- call DMPlexGetHeightStratum(geomMesh,0,cellStart,cellEnd,ierr)
- CHKERRQ(ierr)
- ctr = 0
- select case (integrationOrder)
-   case(1_pInt)
-     do cell = cellStart, cellEnd-1                                                                     !< loop over all elements 
-       call DMPlexGetTransitiveClosure(geomMesh,cell,PETSC_TRUE,points,ierr)
-       CHKERRQ(ierr)
-       if (dimPlex == 2) then
-         connectivity(:,ctr+1) =  [points( 9), points(11), points(13), points(13)]  - nEntities(dimPlex+1)
-         ctr = ctr + 1
-       else
-         connectivity(:,ctr+1) =  [points(23), points(25), points(27), points(27), &
-                                   points(29), points(29), points(29), points(29)] - nEntities(dimPlex+1)
-         ctr = ctr + 1
-       endif 
-     enddo 
-   
-   case(2_pInt)  
-     do cell = cellStart, cellEnd-1                                                                     !< loop over all elements 
-       call DMPlexGetTransitiveClosure(geomMesh,cell,PETSC_TRUE,points,ierr)
-       CHKERRQ(ierr)
-       if (dimPlex == 2) then
-         connectivity(:,ctr+1) = [points(9 ), points(3), points(1), points(7)]
-         connectivity(:,ctr+2) = [points(11), points(5), points(1), points(3)]
-         connectivity(:,ctr+3) = [points(13), points(7), points(1), points(5)]
-         ctr = ctr + 3
-       else
-         connectivity(:,ctr+1) = [points(23), points(11), points(3), points(15), points(17), points(5), points(1), points(7)]
-         connectivity(:,ctr+2) = [points(25), points(13), points(3), points(11), points(19), points(9), points(1), points(5)]
-         connectivity(:,ctr+3) = [points(27), points(15), points(3), points(13), points(21), points(7), points(1), points(9)]
-         connectivity(:,ctr+4) = [points(29), points(17), points(7), points(21), points(19), points(5), points(1), points(9)]
-         ctr = ctr + 4_pInt
-       endif  
-     enddo 
-   
-   case default
-     do cell = cellStart, cellEnd-1; do ip = 0, mesh_maxNips-1
-       connectivity(:,ctr+1) = cell*mesh_maxNips + ip
-       ctr = ctr + 1
-     enddo; enddo        
-   
- end select 
- connectivity = connectivity + sum(nOutputNodes(1:worldrank))
-
- call VecCreateMPI(PETSC_COMM_WORLD,dimPlex*nOutputNodes(worldrank+1),dimPlex*sum(nOutputNodes), &
-                   coordinatesVec,ierr);CHKERRQ(ierr)
- call PetscObjectSetName(coordinatesVec, 'NodalCoordinates',ierr)
- call VecSetFromOptions(coordinatesVec, ierr); CHKERRQ(ierr)
- 
- !allocate(mappingCells(worldsize), source = 0)
- !do homog = 1, material_Nhomogenization
- !  mappingCells = 0_pInt; mappingCells(worldrank+1) = homogOutput(homog)%sizeIpCells
- !  call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)
- !  call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), &
- !                    homogenizationResultsVec(homog),ierr);CHKERRQ(ierr)
- !  if (sum(mappingCells) > 0) then
- !    call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, &
- !                      connectivityVec,ierr);CHKERRQ(ierr)
- !    call PetscObjectSetName(connectivityVec,'mapping_'//trim(homogenization_name(homog)),ierr)
- !    CHKERRQ(ierr)
- !    call VecGetArrayF90(connectivityVec,results,ierr); CHKERRQ(ierr) 
- !    results = 0.0_pReal; ctr = 1_pInt
- !    do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips
- !      if (material_homog(qPt,cell+1) == homog) then
- !        results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), &
- !                                                     shape=[2**dimPlex]))
- !        ctr = ctr + 2**dimPlex
- !      endif  
- !    enddo; enddo
- !    call VecRestoreArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr)
- !    call VecAssemblyBegin(connectivityVec, ierr); CHKERRQ(ierr)
- !    call VecAssemblyEnd  (connectivityVec, ierr); CHKERRQ(ierr)
- !    call VecView(connectivityVec, resUnit, ierr); CHKERRQ(ierr)
- !    call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr)
- !  endif
- !enddo  
- !do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains
- !  mappingCells              = 0_pInt
- !  mappingCells(worldrank+1) = crystalliteOutput(cryst,grain)%sizeIpCells
- !  call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)
- !  call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), &
- !                    crystalliteResultsVec(cryst,grain),ierr);CHKERRQ(ierr)
- !  if (sum(mappingCells) > 0) then
- !    call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, &
- !                      connectivityVec,ierr);CHKERRQ(ierr)
- !    write(grainStr,'(a,i0)') 'Grain',grain
- !    call PetscObjectSetName(connectivityVec,'mapping_'// &
- !                                            trim(crystallite_name(cryst))//'_'// &
- !                                            trim(grainStr),ierr)
- !    CHKERRQ(ierr)
- !    call VecGetArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr) 
- !    results = 0.0_pReal; ctr = 1_pInt
- !    do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips
- !      if (homogenization_Ngrains    (mesh_element(3,cell+1)) >= grain .and. &
- !          microstructure_crystallite(mesh_element(4,cell+1)) == cryst) then
- !        results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), &
- !                                                     shape=[2**dimPlex]))
- !        ctr = ctr + 2**dimPlex
- !      endif  
- !    enddo; enddo
- !    call VecRestoreArrayF90(connectivityVec, results, ierr); CHKERRQ(ierr)
- !    call VecAssemblyBegin(connectivityVec, ierr); CHKERRQ(ierr)
- !    call VecAssemblyEnd  (connectivityVec, ierr); CHKERRQ(ierr)
- !    call VecView(connectivityVec, resUnit, ierr); CHKERRQ(ierr)
- !    call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr)
- !  endif
- !enddo; enddo
- !do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains
- !  mappingCells              = 0_pInt
- !  mappingCells(worldrank+1) = phaseOutput(phase,grain)%sizeIpCells
- !  call MPI_Allreduce(MPI_IN_PLACE,mappingCells,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)
- !  call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1),sum(mappingCells), &
- !                    phaseResultsVec(phase,grain),ierr);CHKERRQ(ierr)
- !  if (sum(mappingCells) > 0) then
- !    call VecCreateMPI(PETSC_COMM_WORLD,mappingCells(worldrank+1)*2**dimPlex,sum(mappingCells)*2**dimPlex, &
- !                      connectivityVec,ierr);CHKERRQ(ierr)
- !    write(grainStr,'(a,i0)') 'Grain',grain
- !    call PetscObjectSetName(connectivityVec,&
- !                            'mapping_'//trim(phase_name(phase))//'_'// &
- !                            trim(grainStr),ierr)
- !    CHKERRQ(ierr)
- !    call VecGetArrayF90(connectivityVec, results, ierr)
- !    CHKERRQ(ierr) 
- !    results = 0.0_pReal; ctr = 1_pInt
- !    do cell = cellStart, cellEnd-1; do qPt = 1, mesh_maxNips
- !      if (material_phase(grain,qPt,cell+1) == phase) then
- !        results(ctr:ctr+2**dimPlex-1) = real(reshape(connectivity(1:2**dimPlex,mesh_maxNips*cell+qPt), &
- !                                                     shape=[2**dimPlex]))
- !        ctr = ctr + 2**dimPlex
- !      endif  
- !    enddo; enddo
- !    call VecRestoreArrayF90(connectivityVec, results, ierr)
- !    CHKERRQ(ierr)
- !    call VecAssemblyBegin(connectivityVec, ierr);CHKERRQ(ierr)
- !    call VecAssemblyEnd  (connectivityVec, ierr);CHKERRQ(ierr)
- !    call VecView(connectivityVec, resUnit, ierr);CHKERRQ(ierr)
- !    call VecDestroy(connectivityVec, ierr); CHKERRQ(ierr)
- !  endif
- !enddo; enddo  
- !if (worldrank == 0_pInt) then
- !  do homog = 1, material_Nhomogenization
- !    call VecGetSize(homogenizationResultsVec(homog),mappingCells(1),ierr)
- !    CHKERRQ(ierr)
- !    if (mappingCells(1) > 0) &
- !      write(headerID, '(a,i0)') 'number of homog_'// &
- !                                trim(homogenization_name(homog))//'_'// &
- !                                'cells : ', mappingCells(1)
- !  enddo
- !  do cryst = 1, material_Ncrystallite; do grain = 1, homogenization_maxNgrains
- !    call VecGetSize(crystalliteResultsVec(cryst,grain),mappingCells(1),ierr)
- !    CHKERRQ(ierr)
- !    write(grainStr,'(a,i0)') 'Grain',grain
- !    if (mappingCells(1) > 0) &
- !      write(headerID, '(a,i0)') 'number of cryst_'// &
- !                                trim(crystallite_name(cryst))//'_'// &
- !                                trim(grainStr)//'_'// &
- !                                'cells : ', mappingCells(1)
- !  enddo; enddo
- !  do phase = 1, material_Nphase; do grain = 1, homogenization_maxNgrains
- !    call VecGetSize(phaseResultsVec(phase,grain),mappingCells(1),ierr)
- !    CHKERRQ(ierr)
- !    write(grainStr,'(a,i0)') 'Grain',grain
- !    if (mappingCells(1) > 0) &
- !      write(headerID, '(a,i0)') 'number of phase_'// &
- !                                trim(phase_name(phase))//'_'//trim(grainStr)//'_'// &
- !                                'cells : ', mappingCells(1)
- !  enddo; enddo  
- !  close(headerID) 
- !endif 
-
 end subroutine utilities_init
 
 !--------------------------------------------------------------------------------------------------
@@ -438,8 +230,6 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
  use debug, only: &
    debug_reset, &
    debug_info
- use numerics, only: &
-   worldrank
  use math, only: &
    math_transpose33, &
    math_rotate_forward33, &
@@ -447,10 +237,8 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
  use FEsolving, only: &
    restartWrite
  use homogenization, only: &
-   materialpoint_F0, &
    materialpoint_F, &
    materialpoint_P, &
-   materialpoint_dPdF, &
    materialpoint_stressAndItsTangent
  use mesh, only: &
    mesh_NcpElems  
@@ -503,9 +291,7 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
  cutBack = .false.                                                                                  ! reset cutBack status
  
  P_av = sum(sum(materialpoint_P,dim=4),dim=3) * wgt                                                    ! average of P 
- C_volAvg = sum(sum(materialpoint_dPdF,dim=6),dim=5) * wgt
  call MPI_Allreduce(MPI_IN_PLACE,P_av,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
- call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD, ierr)
 
 end subroutine utilities_constitutiveResponse
 

src/IO.f90

@@ -208,7 +208,7 @@ recursive function IO_recursiveRead(fileName,cnt) result(fileContent)
 ! count lines to allocate string array
   myTotalLines = 0_pInt
   do l=1_pInt, len(rawData)
-    if (rawData(l:l) == new_line('')) myTotalLines = myTotalLines+1
+    if (rawData(l:l) == new_line('') .or. l==len(rawData)) myTotalLines = myTotalLines+1            ! end of line or end of file without new line
   enddo
   allocate(fileContent(myTotalLines))
 
@@ -222,6 +222,7 @@ recursive function IO_recursiveRead(fileName,cnt) result(fileContent)
   do while (startPos <= len(rawData))
     l = l + 1_pInt
     endPos = endPos + scan(rawData(startPos:),new_line(''))
+    if(endPos < startPos) endPos = len(rawData)                                                     ! end of file without end of line
     if(endPos - startPos >256) call IO_error(107_pInt,ext_msg=trim(fileName))
     line = rawData(startPos:endPos-1_pInt)
     startPos = endPos + 1_pInt
@@ -1458,6 +1459,10 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
    msg = 'empty list'
  case (143_pInt)
    msg = 'no value found for key'
+ case (144_pInt)
+   msg = 'negative number systems requested'
+ case (145_pInt)
+   msg = 'too many systems requested'
 
 !--------------------------------------------------------------------------------------------------
 ! material error messages and related messages in mesh
@@ -1487,6 +1492,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
    msg = 'no microstructure specified via State Variable 3'
  case (190_pInt)
    msg = 'unknown element type:'
+ case (191_pInt)
+   msg = 'mesh consists of more than one element type'
 
 !--------------------------------------------------------------------------------------------------
 ! plasticity error messages

src/MarcInclude/concom2018

@@ -0,0 +1,427 @@
+! common block definition file taken from respective MSC.Marc release and reformated to free format
+!***********************************************************************
+!
+!        File: concom.cmn
+!
+!        MSC.Marc include file
+!
+integer(pInt) &
+ iacous,     iasmbl,    iautth,     ibear,   icompl,     iconj,       icreep,    ideva,      idyn,    idynt,&
+ ielas,      ielcma,    ielect,     iform,   ifour,      iharm,       ihcps,     iheat,      iheatt,  ihresp,&
+ ijoule,     ilem,      ilnmom,     iloren,  inc,        incext,      incsub,    ipass,      iplres,  ipois,&
+ ipoist,     irpflo,    ismall,     ismalt,  isoil,      ispect,      ispnow,    istore,     iswep,   ithcrp,&
+ itherm,     iupblg,    iupdat,     jacflg,  jel,        jparks,      largst,    lfond,      loadup,  loaduq,&
+ lodcor,     lovl,      lsub,       magnet,  ncycle,     newtnt,      newton,    noshr,      linear,  ivscpl,&
+ icrpim,     iradrt,    ipshft,     itshr,   iangin,     iupmdr,      iconjf,    jincfl,     jpermg,  jhour,&
+ isolvr,     jritz,     jtable,     jshell,  jdoubl,     jform,       jcentr,    imini,      kautth,  iautof,&
+ ibukty,     iassum,    icnstd,     icnstt,  kmakmas,    imethvp,     iradrte,   iradrtp,    iupdate, iupdatp,&
+ ncycnt,     marmen ,   idynme,     ihavca,  ispf,       kmini,       imixex,    largtt,     kdoela,  iautofg,&
+ ipshftp,    idntrc,    ipore,      jtablm,  jtablc,     isnecma,     itrnspo,   imsdif,     jtrnspo, mcnear,&
+ imech,      imecht,    ielcmat,    ielectt, magnett,    imsdift,     noplas,    jtabls,     jactch,  jtablth,&
+ kgmsto ,    jpzo,      ifricsh,    iremkin, iremfor,    ishearp,     jspf,      machining,  jlshell, icompsol,&
+ iupblgfo,   jcondir,   nstcrp,     nactive, ipassref,   nstspnt,     ibeart,    icheckmpc,  noline,  icuring,&
+ ishrink,    ioffsflg,  isetoff,    ioffsetm,iharmt,     inc_incdat,  iautspc,   ibrake,     icbush,  istream_input,&
+ iprsinp,    ivlsinp,   ifirst_time,ipin_m,  jgnstr_glb, imarc_return,iqvcinp,   nqvceid,    istpnx,  imicro1,&
+ iaxisymm,   jbreakglue,iglstif,    jfastasm,iwear,      iwearcf,     imixmeth,  ielcmadyn,  idinout, igena_meth,&
+ magf_meth,  non_assumed, iredoboudry, ioffsz0,icomplt,  mesh_dual,   iactrp,    mgnewton,   iusedens,igsigd0,&
+ iaem,       icosim,    inodels,    nlharm,  iampini,    iphasetr,    inonlcl,   inonlct,    iforminp,ispecerror,&
+ icsprg
+dimension :: ideva(60)
+integer(pInt) num_concom
+parameter(num_concom=251)
+common/marc_concom/&
+ iacous,      iasmbl,    iautth,     ibear,   icompl,     iconj,       icreep,    ideva,      idyn,    idynt,&
+ ielas,       ielcma,    ielect,     iform,   ifour,      iharm,       ihcps,     iheat,      iheatt,  ihresp,&
+ ijoule,      ilem,      ilnmom,     iloren,  inc,        incext,      incsub,    ipass,      iplres,  ipois,&
+ ipoist,      irpflo,    ismall,     ismalt,  isoil,      ispect,      ispnow,    istore,     iswep,   ithcrp,&
+ itherm,      iupblg,    iupdat,     jacflg,  jel,        jparks,      largst,    lfond,      loadup,  loaduq,&
+ lodcor,      lovl,      lsub,       magnet,  ncycle,     newtnt,      newton,    noshr,      linear,  ivscpl,&
+ icrpim,      iradrt,    ipshft,     itshr,   iangin,     iupmdr,      iconjf,    jincfl,     jpermg,  jhour,&
+ isolvr,      jritz,     jtable,     jshell,  jdoubl,     jform,       jcentr,    imini,      kautth,  iautof,&
+ ibukty,      iassum,    icnstd,     icnstt,  kmakmas,    imethvp,     iradrte,   iradrtp,    iupdate, iupdatp,&
+ ncycnt,      marmen,    idynme,     ihavca,  ispf,       kmini,       imixex,    largtt,     kdoela,  iautofg,&
+ ipshftp,     idntrc,    ipore,      jtablm,  jtablc,     isnecma,     itrnspo,   imsdif,     jtrnspo, mcnear,&
+ imech,       imecht,    ielcmat,    ielectt, magnett,    imsdift,     noplas,    jtabls,     jactch,  jtablth,&
+ kgmsto ,     jpzo,      ifricsh,    iremkin, iremfor,    ishearp,     jspf,      machining,  jlshell, icompsol,&
+ iupblgfo,    jcondir,   nstcrp,     nactive, ipassref,   nstspnt,     ibeart,    icheckmpc,  noline,  icuring,&
+ ishrink,     ioffsflg,  isetoff,    ioffsetm,iharmt,     inc_incdat,  iautspc,   ibrake,     icbush,  istream_input,&
+ iprsinp,     ivlsinp,   ifirst_time,ipin_m,  jgnstr_glb, imarc_return,iqvcinp,   nqvceid,    istpnx,  imicro1,&
+ iaxisymm,    jbreakglue,iglstif,    jfastasm,iwear,      iwearcf,     imixmeth,  ielcmadyn,  idinout, igena_meth,&
+ magf_meth,   non_assumed, iredoboudry, ioffsz0,icomplt,  mesh_dual,   iactrp,    mgnewton,   iusedens,igsigd0,&
+ iaem,        icosim,    inodels,    nlharm,  iampini,    iphasetr,    inonlcl,   inonlct,    iforminp,ispecerror,&
+ icsprg
+!
+! comments of variables:
+!
+! iacous        Control flag for acoustic analysis. Input data.
+!               iacous=1 modal acoustic analysis.
+!               iacous=2 harmonic acoustic-structural analysis.
+! iasmbl        Control flag to indicate that operator matrix should be
+!               recalculated. 
+! iautth        Control flag for AUTO THERM option.
+! ibear         Control flag for bearing analysis. Input data.
+! icompl        Control variable to indicate that a complex analysis is
+!               being performed. Either a Harmonic analysis with damping,
+!               or a harmonic electro-magnetic analysis. Input data.
+! iconj         Flag for EBE conjugate gradient solver (=solver 1, retired)
+!               Also used for VKI iterative solver.
+! icreep        Control flag for creep analysis. Input data.
+! ideva(60) -   debug print out flag
+!       1       print element stiffness matrices, mass matrix
+!       2       output matrices used in tying
+!       3       force the solution of a nonpositive definite matrix
+!       4       print info of connections to each node
+!       5       info of gap convergence, internal heat generated, contact
+!               touching and separation 
+!       6       nodal value array during rezoning
+!       7       tying info in CONRAD GAP option, fluid element numbers in
+!               CHANNEL option
+!       8       output incremental displacements in local coord. system
+!       9       latent heat output
+!       10      stress-strain in local coord. system
+!       11      additional info on  interlaminar stress 
+!       12      output right hand side and solution vector
+!       13      info of CPU resources used and memory available on NT
+!       14      info of mesh adaption process, 2D outline information
+!               info of penetration checking for remeshing
+!               save .fem files after afmesh3d meshing
+!       15      surface energy balance flag  
+!       16      print info regarding pyrolysis   
+!       17      print info of "streamline topology"  
+!       18      print mesh data changes after remeshing
+!       19      print material flow stress data read in from *.mat file
+!               if unit flag is on, print out flow stress after conversion
+!       20      print information on table input
+!       21      print out information regarding kinematic boundary conditions
+!       22      print out information regarding dist loads, point loads, film 
+!               and foundations
+!       23      print out information about automatic domain decomposition
+!       24      print out iteration information in SuperForm status report file
+!       25      print out information for ablation
+!       26      print out information for films - Table input
+!       27      print out the tying forces
+!       28      print out for CASI solver, convection, 
+!       29      DDM single file debug printout
+!       30      print out cavity debug info
+!       31      print out welding related info
+!       32      prints categorized DDM memory usage
+!       33      print out the cutting info regarding machining feature
+!       34      print out the list of quantities which can be defined via a table
+!               and for each quantity the supported independent variables
+!       35      print out detailed coupling region info
+!       36      print out solver debug info level 1 (Least  Detailed)
+!       37      print out solver debug info level 1 (Medium Detailed)
+!       38      print out solver debug info level 1 (Very   Detailed)
+!       39      print detailed memory allocation info
+!       40      print out marc-adams debug info
+!       41      output rezone mapping post file for debugging
+!       42      output post file after calling oprofos() for debugging
+!       43      debug printout for vcct
+!       44      debug printout for progressive failure
+!       45      print out automatically generated midside node coordinates (arecrd)
+!       46      print out message about routine and location, where the ibort is raised (ibort_inc)
+!       47      print out summary message of element variables on a 
+!               group-basis after all the automatic changes have been 
+!               made (em_ellibp)
+!       48      Automatically generate check results based on max and min vals.
+!                These vals are stored in the checkr file, which is inserted 
+!                into the *dat file by the generate_check_results script from /marc/tools
+!       49      Automatically generate check results based on the real calculated values 
+!                at the sppecified check result locations.
+!                These vals are stored in the checkr file, which is inserted 
+!                into the *dat file by the update_check_results script from /marc/tools
+!       50      generate a file containing the resistance or capacity matrix;
+!               this file can be used to compare results with a reference file
+!       51      print out detailed information for segment-to-segment contact
+!       52      print out detailed relative displacement information 
+!               for uniaxial sliding contact
+!       53      print out detailed sliding direction information for 
+!               uniaxial sliding contact
+!       54      print out detailed information for edges attached to a curve
+!       55      print information related to viscoelasticity calculations
+!       56      print out detailed information for element coloring for multithreading
+!       57      print out extra overheads due to multi-threading.
+!               These overhead includes (i) time and (ii) memory.
+!               The memory report will be summed over all the children.
+!
+!
+!       58      debug output for ELSTO usage
+!
+! idyn          Control flag for dynamics. Input data.
+!               1 = eigenvalue extraction and / or modal superposition
+!               2 = Newmark Beta and Single Step Houbolt (ssh with idynme=1)
+!               3 = Houbolt
+!               4 = Central difference
+!               5 = Newer central difference
+! idynt         Copy of idyn at begining of increment
+! ielas         Control flag for ELASTIC analysis. Input data.
+!               Set by user or automatically turned on by Fourier option.
+!               Implies that each load case is treated separately.
+!               In Adaptive meshing analysis , forces re-analysis until
+!               convergence obtained.
+!               Also seriously misused to indicate no convergence.
+!               = 1  elastic option with fourier analysis
+!               = 2  elastic option without fourier analysis
+!               =-1  no convergence in recycles or max # increments reached
+!               Set to 1 if ELASTIC or SUBSTRUC parameter cards are used,
+!               or if fourier option is used.
+!               Then set to 2 if not fourier analysis.
+! ielcma        Control flag for electromagnetic analysis. Input data.
+!               ielcma = 1 Harmonic formulation
+!               ielcma = 2 Transient formulation
+! ielect        Control flag for electrostatic option. Input data.
+! iform         Control flag indicating that contact will be performed.
+! ifour         Control flag for Fourier analysis.
+!               0 = Odd and even terms.
+!               1 = symmetric (cosine) terms
+!               2 = antisymmetric (sine) terms.
+! iharm         Control flag to indicate that a harmonic analysis will
+!               be performed. May change between passes.
+! ihcps         Control flag for coupled thermal - stress analysis.
+! iheat         Control flag for heat transfer analysis. Input data.
+! iheatt        Permanent control flag for heat transfer analysis.
+!               Note in coupled analysis iheatt will remain as one,
+!               but iheat will be zero in stress pass.
+! ihresp        Control flag to indicate to perform a harmonic subincrement. 
+! ijoule        Control flag for Joule heating.
+! ilem          Control flag to determin which vector is to be transformed.
+!               Control flag to see where one is:
+!               ilem = 1 - elem.f
+!               ilem = 2 - initst.f
+!               ilem = 3 - pressr.f
+!               ilem = 3 - fstif.f
+!               ilem = 4 - jflux.f
+!               ilem = 4 - strass.f
+!               ilem = 5 - mass.f
+!               ilem = 5 - osolty.f
+! ilnmom        Control flag for soil - pore pressure calculation. Input data.
+!               ilnmom = 0 - perform only pore pressure calculation.
+!                      = 1 - couples pore pressure - displacement analysis
+! iloren        Control flag for DeLorenzi J-Integral evaluation. Input data.
+! inc           Increment number. 
+! incext        Control flag indicating that currently working on a
+!               subincrement. 
+!               Could be due to harmonics , damping component (bearing),
+!               stiffness component (bearing), auto therm creep or
+!               old viscoplaticity
+! incsub        Sub-increment number. 
+! ipass         Control flag for which part of coupled analysis.
+!               ipass = -1  - reset to base values
+!               ipass =  0  - do nothing
+!               ipass =  1  - stress part
+!               ipass =  2  - heat transfer part
+! iplres        Flag indicating that either second matrix is stored.
+!               dynamic analysis  - mass matrix
+!               heat transfer     - specific heat matrix
+!               buckle            - initial stress stiffness
+! ipois         Control flag indicating Poisson type analysis
+!               ipois = 1 for heat transfer
+!                     = 1 for heat transfer part of coupled
+!                     = 1 for bearing
+!                     = 1 for electrostatic
+!                     = 1 for magnetostatic
+! ipoist        Permanent copy of ipois. In coupled analysis , ipois = 0
+!               in stress portion, yet ipoist will still =1.
+! irpflo        global flag for rigid plastic flow analysis
+!               = 1 eularian formulation
+!               = 2 regular formulation; rigid material present in the analysis
+
+! ismall        control flag to indicate small displacement analysis. input data.
+!               ismall = 0 - large disp included.
+!               ismall = 1 - small displacement.
+!               the flag is changing between passes.
+! ismalt        permanent copy of ismall . in heat transfer portion of
+!               coupled analysis ismall =0 , but ismalt remains the same.
+! isoil         control flag indicating that soil / pore pressure
+!               calculation . input data. 
+! ispect        control flag for response spectrum calculation. input data. 
+! ispnow        control flag to indicate to perform a spectrum response
+!               calculation now. 
+! istore        store stresses flag. 
+!               istore = 0 in elem.f and if first pass of creep
+!                          convergence checking in ogetst.f
+!                          or harmonic analysis or thruc.f if not
+!                          converged.
+! iswep         control flag for eigenvalue analysis.
+!               iswep=1 - go do extraction process
+! ithcrp        control flag for auto therm creep option. input data.
+! itherm        control flag for either temperature dependent material
+!               properties and/or thermal loads.
+! iupblg        control flag for follower force option. input data.
+! iupdat        control flag for update lagrange option for current element. 
+! jacflg        control flag for lanczos iteration method. input data.
+! jel           control flag indicating that total load applied in 
+!               increment, ignore previous solution.
+!               jel = 1 in increment 0 
+!                   = 1 if elastic or fourier
+!                   = 1 in subincrements with elastic and adaptive
+! jparks        control flag for j integral by parks method. input data.
+! largst        control flag for finite strain plasticity. input data.
+! lfond         control variable that indicates if doing elastic 
+!               foundation or film calculation. influences whether
+!               this is volumetric or surface integration.
+! loadup        control flag that indicates that nonlinearity occurred
+!               during previous increment. 
+! loaduq        control flag that indicates that nonlinearity occurred.
+! lodcor        control flag for switching on the residual load correction.
+!               notice in input stage lodcor=0 means no loadcor, 
+!               after omarc lodcor=1 means no loadcor
+! lovl          control flag for determining which "overlay" is to 
+!               be called from ellib.
+!               lovl =  1 omarc
+!                    =  2 oaread
+!                    =  3 opress
+!                    =  4 oasemb
+!                    =  5 osolty
+!                    =  6 ogetst
+!                    =  7 oscinc
+!                    =  8 odynam
+!                    =  9 opmesh
+!                    = 10 omesh2
+!                    = 11 osetz
+!                    = 12 oass
+!                    = 13 oincdt
+!                    = 14 oasmas
+!                    = 15 ofluas
+!                    = 16 ofluso
+!                    = 17 oshtra
+!                    = 18 ocass
+!                    = 19 osoltc
+!                    = 20 orezon
+!                    = 21 otest
+!                    = 22 oeigen
+! lsub          control variable to determine which part of element
+!               assembly function is being done. 
+!               lsub = 1 - no longer used
+!                    = 2 - beta*
+!                    = 3 - cons*
+!                    = 4 - ldef*
+!                    = 5 - posw*
+!                    = 6 - theta*
+!                    = 7 - tmarx*
+!                    = 8 - geom* 
+! magnet        control flag for magnetostatic analysis. input data.
+! ncycle        cycle number. accumulated in osolty.f
+!               note first time through oasemb.f , ncycle = 0.
+! newtnt        control flag for permanent copy of newton.
+! newton        iteration type. input data.
+!               newton : = 1 full newton raphson
+!                          2 modified newton raphson
+!                          3 newton raphson with strain correct.
+!                          4 direct substitution
+!                          5 direct substitution followed by n.r.
+!                          6 direct substitution with line search
+!                          7 full newton raphson with secant initial stress
+!                          8 secant method
+!                          9 full newton raphson with line search
+! noshr         control flag for calculation interlaminar shears for
+!               elements 22,45, and 75. input data.
+!ees
+!
+! jactch        = 1 or 2 if elements are activated or deactivated
+!               = 3 if elements are adaptively remeshed or rezoned
+!               = 0 normally / reset to 0 when assembly is done
+! ifricsh       = 0 call to fricsh in otest not needed
+!               = 1 call to fricsh (nodal friction) in otest needed
+! iremkin       = 0  remove deactivated kinematic boundary conditions 
+!                    immediately - only in new input format (this is default)
+!               = 1  remove deactivated kinematic boundary conditions 
+!                    gradually - only in new input format 
+! iremfor       = 0  remove force boundary conditions immediately - 
+!                    only in new input format (this is default)
+!               = 1  remove force boundary conditions gradually - 
+!                    only in new input format (this is default)
+! ishearp       set to 1 if shear panel elements are present in the model
+!
+! jspf          = 0  not in spf loadcase
+!               > 0 in spf loadcase (jspf=1 during first increment)
+! machining     = 1  if the metal cutting feature is used, for memory allocation purpose
+!               = 0  (default) if no metal cutting feature required
+!
+! jlshell       = 1 if there is a shell element in the mesh
+! icompsol      = 1 if there is a composite solid element in the mesh
+! iupblgfo      = 1 if follower force for point loads 
+! jcondir       = 1 if contact priority option is used
+! nstcrp        = 0 (default) steady state creep flag (undocumented feature. 
+!                    if not 0, turns off special ncycle = 0 code in radial.f)
+! nactive       = number of active passes, if =1 then it's not a coupled analysis
+! ipassref      = reference ipass, if not in a multiphysics pass ipass=ipassref
+! icheckmpc     = value of mpc-check parameter option
+! noline        = set to 1 in osolty if no line seacrh should be done in ogetst
+! icuring       = set to 1 if the curing is included for the heat transfer analysis.
+! ishrink       = set to 1 if shrinkage strain is included for mechancial analysis.
+! ioffsflg      =  1 for small displacement beam/shell offsets
+!               =  2 for large displacement beam/shell offsets
+! isetoff       =  0 - do not apply beam/shell offsets
+!               =  1 -  apply beam/shell offsets
+! ioffsetm      = min. value of offset flag
+! iharmt        = 1 global flag if a coupled analysis contains an harmonic pass
+! inc_incdat    = flag to record increment number of a new loadcase in incdat.f
+! iautspc       = flag for AutoSPC option
+! ibrake        = brake squeal in this increment
+! icbush        = set to 1 if cbush elements present in model
+! istream_input = set to 1 for streaming input calling Marc as library
+! iprsinp       = set to 1 if pressure input, introduced so other variables 
+!                 such as h could be a function of pressure
+! ivlsinp       = set to 1 if velocity input, introduced so other variables 
+!                 such as h could be a function of velocity
+! ipin_m        = # of beam element with PIN flag
+! jgnstr_glb    = global control over pre or fast integrated composite shells
+! imarc_return  = Marc return flag for streaming input control
+! iqvcimp       = if non-zero, then the number of QVECT boundary conditions
+! nqvceid       = number of QVECT boundary conditions, where emisivity/absorbtion id entered
+! istpnx        = 1 if to stop at end of increment
+! imicro1       = 1 if micro1 interface is used
+! iaxisymm      = set to 1 if axisymmetric analysis
+! jbreakglue    = set to 1 if breaking glued option is used
+! iglstif       = 1 if ddm and global stiffness matrix formed (sgi solver 6 or solver9)
+! jfastasm      = 1 do fast assembly using SuperForm code
+! iwear         = set to 1 if wear model, set to 2 if wear model and coordinates updated
+! iwearcf       = set to 1 to store nodal coefficient of friction for wear calculation
+! imixmeth      = set=1 then use nonlinear mixture material - allocate memory
+! ielcmadyn     = flag for magnetodynamics
+!                 0 - electromagnetics using newmark beta
+!                 1 - transient magnetics using backward euler
+! idinout       = flag to control if inside out elements should be deactivated
+! igena_meth    = 0  - generalized alpha parameters depend on whether or not contact
+!                      is flagged (dynamic,7) 
+!                 10 - generalized alpha parameters are optimized for a contact
+!                      analysis (dynamic,8)
+!                 11 - generalized alpha parameters are optimized for an analysis
+!                      without contact (dynamic,8)
+! magf_meth     =    - Method to compute force in magnetostatic - structural
+!               = 1  - Virtual work method based on finite difference for the force computation
+!               = 2  - Maxwell stress tensor
+!               = 3  - Virtual work method based on local derivative for the force computation
+! non_assumed   = 1  no assumed strain formulation (forced)
+! iredoboudry   set to 1 if contact boundary needs to be recalculated
+! ioffsz0       = 1 if composite are used with reference position.ne.0
+! icomplt       = 1 global flag if a coupled analysis contains an complex pass
+! mesh_dual     = 1 two independent meshes are used in magnetodynamic/thermal/structural
+!                   one for magnetodynamic and the other for the remaining passes
+! iactrp        = 1 in an analysis with global remeshing, include inactive
+!                   rigid bodies on post file
+! mgnewton      = 1 Use full Newton Raphson iteration for magnetostatic pass
+!
+! iusedens      > 0 if mass density is used in the analysis (dynamics, mass dependent loading)
+! igsigd0       = 1 set varselem(igsigd) to zero in next oasemb
+! iaem          = 1 if marc is called from aem (0 - off - default)
+! icosim        = 1 if marc is used in co-simulation software (ADAMS-MARC)
+! inodels       = 1 nodal integration elements 239/240/241 present
+! nlharm        = 0 harmonic subincrements are    linear
+!               = 1 harmonic subincrements are nonlinear
+! iampini       = 0 amplitude of previous harmonic subinc is initial estimate (default)
+!               = 1 zero amplitude is initial estimate
+! iphasetr      = 1 phase transformation material model is used
+! iforminp      flag indicating that contact is switched on via the CONTACT
+!               option in the input file (as opposed to the case that contact
+!               is switched on internally due to cyclic symmetry or model
+!               section creation) 
+! ispecerror    = a+10*b  (only for spectrum response analysis with missing mass option)
+!                 a=0 or a=1 (modal shape with non-zero shift)
+!                 b=0 or b=1 (recover with new assembly of stiffness matrix)
+! icsprg        = set to 1 if spring elements present in model
+!
+!***********************************************************************
+!$omp threadprivate(/marc_concom/)
+!! 

src/MarcInclude/creeps2018

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

src/constitutive.f90

@@ -19,16 +19,16 @@ module constitutive
    constitutive_init, &
    constitutive_homogenizedC, &
    constitutive_microstructure, &
-   constitutive_LpAndItsTangent, &
+   constitutive_LpAndItsTangents, &
-   constitutive_LiAndItsTangent, &
+   constitutive_LiAndItsTangents, &
    constitutive_initialFi, &
-   constitutive_TandItsTangent, &
+   constitutive_SandItsTangents, &
    constitutive_collectDotState, &
    constitutive_collectDeltaState, &
    constitutive_postResults
 
  private :: &
-   constitutive_hooke_TandItsTangent
+   constitutive_hooke_SandItsTangents
 
 contains
 
@@ -346,6 +346,7 @@ end subroutine constitutive_init
 
 !--------------------------------------------------------------------------------------------------
 !> @brief returns the homogenize elasticity matrix
+!> ToDo: homogenizedC66 would be more consistent
 !--------------------------------------------------------------------------------------------------
 function constitutive_homogenizedC(ipc,ip,el)
  use prec, only: &
@@ -385,7 +386,7 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
  use material, only: &
    phase_plasticity, &
    material_phase, &
-   material_homog, &
+   material_homogenizationAt, &
    temperature, &
    thermalMapping, &
    PLASTICITY_dislotwin_ID, &
@@ -412,7 +413,7 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
  real(pReal),   intent(in), dimension(:,:,:,:) :: &
    orientations                                                                                     !< crystal orientations as quaternions
 
- ho = material_homog(ip,el)
+ ho = material_homogenizationAt(el)
  tme = thermalMapping(ho)%p(ip,el)
 
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
@@ -430,7 +431,7 @@ end subroutine constitutive_microstructure
 !--------------------------------------------------------------------------------------------------
 !> @brief  contains the constitutive equation for calculating the velocity gradient
 !--------------------------------------------------------------------------------------------------
-subroutine constitutive_LpAndItsTangent(Lp, dLp_dTstar3333, dLp_dFi3333, Tstar_v, Fi, ipc, ip, el)
+subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, S6, Fi, ipc, ip, el)
  use prec, only: &
    pReal
  use math, only: &
@@ -439,9 +440,11 @@ subroutine constitutive_LpAndItsTangent(Lp, dLp_dTstar3333, dLp_dFi3333, Tstar_v
    math_Mandel33to6, &
    math_Plain99to3333
  use material, only: &
+   phasememberAt, &
    phase_plasticity, &
+   phase_plasticityInstance, &
    material_phase, &
-   material_homog, &
+   material_homogenizationAt, &
    temperature, &
    thermalMapping, &
    PLASTICITY_NONE_ID, &
@@ -470,70 +473,90 @@ subroutine constitutive_LpAndItsTangent(Lp, dLp_dTstar3333, dLp_dFi3333, Tstar_v
    ip, &                                                                                            !< integration point
    el                                                                                               !< element
  real(pReal),   intent(in),  dimension(6) :: &
-   Tstar_v                                                                                          !< 2nd Piola-Kirchhoff stress
+   S6                                                                                               !< 2nd Piola-Kirchhoff stress (vector notation)
  real(pReal),   intent(in),  dimension(3,3) :: &
    Fi                                                                                               !< intermediate deformation gradient
  real(pReal),   intent(out), dimension(3,3) :: &
    Lp                                                                                               !< plastic velocity gradient
  real(pReal),   intent(out), dimension(3,3,3,3) :: &
-   dLp_dTstar3333, &                                                                                !< derivative of Lp with respect to Tstar (4th-order tensor)
+   dLp_dS, &
-   dLp_dFi3333                                                                                      !< derivative of Lp with respect to Fi (4th-order tensor)
+   dLp_dFi                                                                                          !< derivative of Lp with respect to Fi
- real(pReal), dimension(6) :: &
+ real(pReal), dimension(3,3,3,3) :: &
-   Mstar_v                                                                                          !< Mandel stress work conjugate with Lp
+   dLp_dMp                                                                                          !< derivative of Lp with respect to Mandel stress
  real(pReal), dimension(9,9) :: &
-   dLp_dMstar                                                                                       !< derivative of Lp with respect to Mstar (4th-order tensor)
+   dLp_dMp99                                                                                        !< derivative of Lp with respect to Mstar (matrix notation)
  real(pReal), dimension(3,3) :: &
-   temp_33
+   Mp, &                                                                                            !< Mandel stress work conjugate with Lp
+   S                                                                                                !< 2nd Piola-Kirchhoff stress
  integer(pInt) :: &
    ho, &                                                                                            !< homogenization
    tme                                                                                              !< thermal member position
  integer(pInt) :: &
-   i, j
+   i, j, instance, of
 
- ho = material_homog(ip,el)
+ ho = material_homogenizationAt(el)
  tme = thermalMapping(ho)%p(ip,el)
 
- Mstar_v = math_Mandel33to6(math_mul33x33(math_mul33x33(transpose(Fi),Fi),math_Mandel6to33(Tstar_v)))
+ S  = math_Mandel6to33(S6)
+ Mp  = math_mul33x33(math_mul33x33(transpose(Fi),Fi),S)
 
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
+
    case (PLASTICITY_NONE_ID) plasticityType
      Lp = 0.0_pReal
-     dLp_dMstar = 0.0_pReal
+     dLp_dMp = 0.0_pReal
+
    case (PLASTICITY_ISOTROPIC_ID) plasticityType
-     call plastic_isotropic_LpAndItsTangent       (Lp,dLp_dMstar,Mstar_v,ipc,ip,el)
+     call plastic_isotropic_LpAndItsTangent       (Lp,dLp_dMp99, math_Mandel33to6(Mp),ipc,ip,el)
+     dLp_dMp = math_Plain99to3333(dLp_dMp99)                                                        ! ToDo: We revert here the last statement in plastic_xx_LpAndItsTanget
+
    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
-     call plastic_phenopowerlaw_LpAndItsTangent   (Lp,dLp_dMstar,Mstar_v,ipc,ip,el)
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
+     call plastic_phenopowerlaw_LpAndItsTangent   (Lp,dLp_dMp, Mp,instance,of)
+
    case (PLASTICITY_KINEHARDENING_ID) plasticityType
-     call plastic_kinehardening_LpAndItsTangent   (Lp,dLp_dMstar,Mstar_v,ipc,ip,el)  
+     call plastic_kinehardening_LpAndItsTangent   (Lp,dLp_dMp99, math_Mandel33to6(Mp),ipc,ip,el)
+     dLp_dMp = math_Plain99to3333(dLp_dMp99)                                                        ! ToDo: We revert here the last statement in plastic_xx_LpAndItsTanget
+
    case (PLASTICITY_NONLOCAL_ID) plasticityType
-     call plastic_nonlocal_LpAndItsTangent        (Lp,dLp_dMstar,Mstar_v, &
+     call plastic_nonlocal_LpAndItsTangent        (Lp,dLp_dMp99, math_Mandel33to6(Mp), &
                                                    temperature(ho)%p(tme),ip,el)
+     dLp_dMp = math_Plain99to3333(dLp_dMp99)                                                        ! ToDo: We revert here the last statement in plastic_xx_LpAndItsTanget
+
    case (PLASTICITY_DISLOTWIN_ID) plasticityType
-     call plastic_dislotwin_LpAndItsTangent       (Lp,dLp_dMstar,Mstar_v, &
+     call plastic_dislotwin_LpAndItsTangent       (Lp,dLp_dMp99, math_Mandel33to6(Mp), &
                                                    temperature(ho)%p(tme),ipc,ip,el)
+     dLp_dMp = math_Plain99to3333(dLp_dMp99)                                                        ! ToDo: We revert here the last statement in plastic_xx_LpAndItsTanget
+
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
-     call plastic_disloucla_LpAndItsTangent       (Lp,dLp_dMstar,Mstar_v, &
+     call plastic_disloucla_LpAndItsTangent       (Lp,dLp_dMp99, math_Mandel33to6(Mp), &
                                                    temperature(ho)%p(tme), ipc,ip,el)
+     dLp_dMp = math_Plain99to3333(dLp_dMp99)                                                        ! ToDo: We revert here the last statement in plastic_xx_LpAndItsTanget
+
  end select plasticityType
 
- dLp_dTstar3333 = math_Plain99to3333(dLp_dMstar)
+#ifdef __INTEL_COMPILER
- temp_33 = math_mul33x33(Fi,math_Mandel6to33(Tstar_v))
+ forall(i = 1_pInt:3_pInt, j = 1_pInt:3_pInt)
- forall(i = 1_pInt:3_pInt, j = 1_pInt:3_pInt) &
+#else
-   dLp_dFi3333(i,j,1:3,1:3) = math_mul33x33(temp_33,transpose(dLp_dTstar3333(i,j,1:3,1:3))) + &
+ do concurrent(i = 1_pInt:3_pInt, j = 1_pInt:3_pInt)
-                              math_mul33x33(math_mul33x33(Fi,dLp_dTstar3333(i,j,1:3,1:3)),math_Mandel6to33(Tstar_v))
+#endif
+   dLp_dFi(i,j,1:3,1:3) = math_mul33x33(math_mul33x33(Fi,S),transpose(dLp_dMp(i,j,1:3,1:3))) + &
+                          math_mul33x33(math_mul33x33(Fi,dLp_dMp(i,j,1:3,1:3)),S)
+   dLp_dS(i,j,1:3,1:3)  = math_mul33x33(math_mul33x33(transpose(Fi),Fi),dLp_dMp(i,j,1:3,1:3))       ! ToDo: @PS: why not:   dLp_dMp:(FiT Fi)
+#ifdef __INTEL_COMPILER
+ end forall
+#else
+ enddo
+#endif
 
- temp_33 = math_mul33x33(transpose(Fi),Fi)
+end subroutine constitutive_LpAndItsTangents
-
- forall(i = 1_pInt:3_pInt, j = 1_pInt:3_pInt) &
-   dLp_dTstar3333(i,j,1:3,1:3) = math_mul33x33(temp_33,dLp_dTstar3333(i,j,1:3,1:3))
-
-end subroutine constitutive_LpAndItsTangent
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief  contains the constitutive equation for calculating the velocity gradient
 !--------------------------------------------------------------------------------------------------
-subroutine constitutive_LiAndItsTangent(Li, dLi_dTstar3333, dLi_dFi3333, Tstar_v, Fi, ipc, ip, el)
+subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, S6, Fi, ipc, ip, el)
  use prec, only: &
    pReal
  use math, only: &
@@ -571,18 +594,18 @@ subroutine constitutive_LiAndItsTangent(Li, dLi_dTstar3333, dLi_dFi3333, Tstar_v
    ip, &                                                                                            !< integration point
    el                                                                                               !< element
  real(pReal),   intent(in),  dimension(6) :: &
-   Tstar_v                                                                                          !< 2nd Piola-Kirchhoff stress
+   S6                                                                                               !< 2nd Piola-Kirchhoff stress (vector notation)
  real(pReal),   intent(in),  dimension(3,3) :: &
    Fi                                                                                               !< intermediate deformation gradient
  real(pReal),   intent(out), dimension(3,3) :: &
    Li                                                                                               !< intermediate velocity gradient
  real(pReal),   intent(out), dimension(3,3,3,3) :: &
-   dLi_dTstar3333, &                                                                                !< derivative of Li with respect to Tstar (4th-order tensor)
+   dLi_dS, &                                                                                        !< derivative of Li with respect to S
-   dLi_dFi3333
+   dLi_dFi
  real(pReal), dimension(3,3) :: &
    my_Li                                                                                            !< intermediate velocity gradient
  real(pReal), dimension(3,3,3,3) :: &
-   my_dLi_dTstar
+   my_dLi_dS
  real(pReal), dimension(3,3) :: &
    FiInv, &
    temp_33
@@ -594,51 +617,52 @@ subroutine constitutive_LiAndItsTangent(Li, dLi_dTstar3333, dLi_dFi3333, Tstar_v
    i, j
 
  Li = 0.0_pReal
- dLi_dTstar3333  = 0.0_pReal
+ dLi_dS  = 0.0_pReal
- dLi_dFi3333     = 0.0_pReal
+ dLi_dFi = 0.0_pReal
 
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
    case (PLASTICITY_isotropic_ID) plasticityType
-     call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dTstar, Tstar_v, ipc, ip, el)
+     call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dS, S6, ipc, ip, el)
    case default plasticityType
      my_Li = 0.0_pReal
-     my_dLi_dTstar = 0.0_pReal
+     my_dLi_dS = 0.0_pReal
  end select plasticityType
 
  Li = Li + my_Li
- dLi_dTstar3333 = dLi_dTstar3333 + my_dLi_dTstar
+ dLi_dS = dLi_dS + my_dLi_dS
 
  KinematicsLoop: do k = 1_pInt, phase_Nkinematics(material_phase(ipc,ip,el))
    kinematicsType: select case (phase_kinematics(k,material_phase(ipc,ip,el)))
      case (KINEMATICS_cleavage_opening_ID) kinematicsType
-       call kinematics_cleavage_opening_LiAndItsTangent(my_Li, my_dLi_dTstar, Tstar_v, ipc, ip, el)
+       call kinematics_cleavage_opening_LiAndItsTangent(my_Li, my_dLi_dS, S6, ipc, ip, el)
      case (KINEMATICS_slipplane_opening_ID) kinematicsType
-       call kinematics_slipplane_opening_LiAndItsTangent(my_Li, my_dLi_dTstar, Tstar_v, ipc, ip, el)
+       call kinematics_slipplane_opening_LiAndItsTangent(my_Li, my_dLi_dS, S6, ipc, ip, el)
      case (KINEMATICS_thermal_expansion_ID) kinematicsType
-       call kinematics_thermal_expansion_LiAndItsTangent(my_Li, my_dLi_dTstar, ipc, ip, el)
+       call kinematics_thermal_expansion_LiAndItsTangent(my_Li, my_dLi_dS, ipc, ip, el)
      case (KINEMATICS_vacancy_strain_ID) kinematicsType
-       call kinematics_vacancy_strain_LiAndItsTangent(my_Li, my_dLi_dTstar, ipc, ip, el)
+       call kinematics_vacancy_strain_LiAndItsTangent(my_Li, my_dLi_dS, ipc, ip, el)
      case (KINEMATICS_hydrogen_strain_ID) kinematicsType
-       call kinematics_hydrogen_strain_LiAndItsTangent(my_Li, my_dLi_dTstar, ipc, ip, el)
+       call kinematics_hydrogen_strain_LiAndItsTangent(my_Li, my_dLi_dS, ipc, ip, el)
      case default kinematicsType
        my_Li = 0.0_pReal
-       my_dLi_dTstar = 0.0_pReal
+       my_dLi_dS = 0.0_pReal
    end select kinematicsType
    Li = Li + my_Li
-   dLi_dTstar3333 = dLi_dTstar3333 + my_dLi_dTstar
+   dLi_dS = dLi_dS + my_dLi_dS
  enddo KinematicsLoop
 
  FiInv = math_inv33(Fi)
  detFi = math_det33(Fi)
  Li = math_mul33x33(math_mul33x33(Fi,Li),FiInv)*detFi                                               !< push forward to intermediate configuration
  temp_33 = math_mul33x33(FiInv,Li)
- forall(i = 1_pInt:3_pInt, j = 1_pInt:3_pInt)
-   dLi_dTstar3333(1:3,1:3,i,j) = math_mul33x33(math_mul33x33(Fi,dLi_dTstar3333(1:3,1:3,i,j)),FiInv)*detFi
-   dLi_dFi3333   (1:3,1:3,i,j) = dLi_dFi3333(1:3,1:3,i,j) + Li*FiInv(j,i)
-   dLi_dFi3333   (1:3,i,1:3,j) = dLi_dFi3333(1:3,i,1:3,j) + math_I3*temp_33(j,i) + Li*FiInv(j,i)
- end forall
 
-end subroutine constitutive_LiAndItsTangent
+ do i = 1_pInt,3_pInt; do j = 1_pInt,3_pInt
+   dLi_dS(1:3,1:3,i,j)  = math_mul33x33(math_mul33x33(Fi,dLi_dS(1:3,1:3,i,j)),FiInv)*detFi
+   dLi_dFi(1:3,1:3,i,j) = dLi_dFi(1:3,1:3,i,j) + Li*FiInv(j,i)
+   dLi_dFi(1:3,i,1:3,j) = dLi_dFi(1:3,i,1:3,j) + math_I3*temp_33(j,i) + Li*FiInv(j,i)
+ end do; end do
+
+end subroutine constitutive_LiAndItsTangents
 
 
 !--------------------------------------------------------------------------------------------------
@@ -696,10 +720,10 @@ end function constitutive_initialFi
 
 !--------------------------------------------------------------------------------------------------
 !> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
-!> the elastic deformation gradient depending on the selected elastic law (so far no case switch
+!> the elastic/intermediate deformation gradients depending on the selected elastic law 
-!! because only Hooke is implemented
+!! (so far no case switch because only Hooke is implemented)
 !--------------------------------------------------------------------------------------------------
-subroutine constitutive_TandItsTangent(T, dT_dFe, dT_dFi, Fe, Fi, ipc, ip, el)
+subroutine constitutive_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip, el)
  use prec, only: &
    pReal
 
@@ -712,34 +736,32 @@ subroutine constitutive_TandItsTangent(T, dT_dFe, dT_dFi, Fe, Fi, ipc, ip, el)
    Fe, &                                                                                            !< elastic deformation gradient
    Fi                                                                                               !< intermediate deformation gradient
  real(pReal),   intent(out), dimension(3,3) :: &
-   T                                                                                                !< 2nd Piola-Kirchhoff stress tensor
+   S                                                                                                !< 2nd Piola-Kirchhoff stress tensor
  real(pReal),   intent(out), dimension(3,3,3,3) :: &
-   dT_dFe, &                                                                                        !< derivative of 2nd P-K stress with respect to elastic deformation gradient
+   dS_dFe, &                                                                                        !< derivative of 2nd P-K stress with respect to elastic deformation gradient
-   dT_dFi                                                                                           !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
+   dS_dFi                                                                                           !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
 
- call constitutive_hooke_TandItsTangent(T, dT_dFe, dT_dFi, Fe, Fi, ipc, ip, el)
+ call constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip, el)
 
 
-end subroutine constitutive_TandItsTangent
+end subroutine constitutive_SandItsTangents
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
-!> the elastic deformation gradient using hookes law
+!> the elastic and intermeidate deformation gradients using Hookes law
 !--------------------------------------------------------------------------------------------------
-subroutine constitutive_hooke_TandItsTangent(T, dT_dFe, dT_dFi, Fe, Fi, ipc, ip, el)
+subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip, el)
  use prec, only: &
    pReal
  use math, only : &
-   math_mul3x3, &
    math_mul33x33, &
    math_mul3333xx33, &
    math_Mandel66to3333, &
-   math_trace33, &
    math_I3
  use material, only: &
    material_phase, &
-   material_homog, &
+   material_homogenizationAt, &
    phase_NstiffnessDegradations, &
    phase_stiffnessDegradation, &
    damage, &
@@ -758,10 +780,10 @@ subroutine constitutive_hooke_TandItsTangent(T, dT_dFe, dT_dFi, Fe, Fi, ipc, ip,
    Fe, &                                                                                            !< elastic deformation gradient
    Fi                                                                                               !< intermediate deformation gradient
  real(pReal),   intent(out), dimension(3,3) :: &
-   T                                                                                                !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
+   S                                                                                                !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
  real(pReal),   intent(out), dimension(3,3,3,3) :: &
-   dT_dFe, &                                                                                        !< derivative of 2nd P-K stress with respect to elastic deformation gradient
+   dS_dFe, &                                                                                        !< derivative of 2nd P-K stress with respect to elastic deformation gradient
-   dT_dFi                                                                                           !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
+   dS_dFi                                                                                           !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
  real(pReal), dimension(3,3) :: E
  real(pReal), dimension(3,3,3,3) :: C
  integer(pInt) :: &
@@ -770,8 +792,7 @@ subroutine constitutive_hooke_TandItsTangent(T, dT_dFe, dT_dFi, Fe, Fi, ipc, ip,
  integer(pInt) :: &
    i, j
 
- ho = material_homog(ip,el)
+ ho = material_homogenizationAt(el)
-
  C = math_Mandel66to3333(constitutive_homogenizedC(ipc,ip,el))
 
  DegradationLoop: do d = 1_pInt, phase_NstiffnessDegradations(material_phase(ipc,ip,el))
@@ -784,22 +805,22 @@ subroutine constitutive_hooke_TandItsTangent(T, dT_dFe, dT_dFi, Fe, Fi, ipc, ip,
  enddo DegradationLoop
 
  E = 0.5_pReal*(math_mul33x33(transpose(Fe),Fe)-math_I3)                                            !< Green-Lagrange strain in unloaded configuration
- T = math_mul3333xx33(C,math_mul33x33(math_mul33x33(transpose(Fi),E),Fi))                           !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
+ S = math_mul3333xx33(C,math_mul33x33(math_mul33x33(transpose(Fi),E),Fi))                           !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
 
- dT_dFe = 0.0_pReal
+ dS_dFe = 0.0_pReal
  forall (i=1_pInt:3_pInt, j=1_pInt:3_pInt)
-   dT_dFe(i,j,1:3,1:3) = &
+   dS_dFe(i,j,1:3,1:3) = &
-     math_mul33x33(Fe,math_mul33x33(math_mul33x33(Fi,C(i,j,1:3,1:3)),transpose(Fi)))                !< dT_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
+     math_mul33x33(Fe,math_mul33x33(math_mul33x33(Fi,C(i,j,1:3,1:3)),transpose(Fi)))                !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
-   dT_dFi(i,j,1:3,1:3) = 2.0_pReal*math_mul33x33(math_mul33x33(E,Fi),C(i,j,1:3,1:3))                !< dT_ij/dFi_kl = C_ijln * E_km * Fe_mn
+   dS_dFi(i,j,1:3,1:3) = 2.0_pReal*math_mul33x33(math_mul33x33(E,Fi),C(i,j,1:3,1:3))                !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
  end forall
 
-end subroutine constitutive_hooke_TandItsTangent
+end subroutine constitutive_hooke_SandItsTangents
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief contains the constitutive equation for calculating the rate of change of microstructure
 !--------------------------------------------------------------------------------------------------
-subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfracArray,ipc, ip, el)
+subroutine constitutive_collectDotState(S6, FeArray, Fi, FpArray, subdt, subfracArray,ipc, ip, el)
  use prec, only: &
    pReal, &
    pLongInt
@@ -807,15 +828,22 @@ subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfra
    debug_level, &
    debug_constitutive, &
    debug_levelBasic
+ use math, only: &
+   math_mul33x33, &
+   math_Mandel6to33, &
+   math_Mandel33to6, &
+   math_mul33x33
  use mesh, only: &
    mesh_NcpElems, &
    mesh_maxNips
  use material, only: &
+   phasememberAt, &
+   phase_plasticityInstance, &
    phase_plasticity, &
    phase_source, &
    phase_Nsources, &
    material_phase, &
-   material_homog, &
+   material_homogenizationAt, &
    temperature, &
    thermalMapping, &
    homogenization_maxNgrains, &
@@ -863,45 +891,67 @@ subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfra
  real(pReal),  intent(in), dimension(3,3,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: &
    FeArray, &                                                                                       !< elastic deformation gradient
    FpArray                                                                                          !< plastic deformation gradient
+ real(pReal),  intent(in), dimension(3,3) :: &
+   Fi                                                                                               !< intermediate deformation gradient
  real(pReal),  intent(in), dimension(6) :: &
-   Tstar_v                                                                                          !< 2nd Piola Kirchhoff stress tensor (Mandel)
+   S6                                                                                               !< 2nd Piola Kirchhoff stress (vector notation)
+ real(pReal),              dimension(3,3) :: &
+   Mp
  integer(pInt) :: &
    ho, &                                                                                            !< homogenization
    tme, &                                                                                           !< thermal member position
-   s                                                                                                !< counter in source loop
+   s, &                                                                                                !< counter in source loop
+   instance, of
 
- ho  = material_homog(    ip,el)
+ ho = material_homogenizationAt(el)
  tme = thermalMapping(ho)%p(ip,el)
 
+ Mp  = math_mul33x33(math_mul33x33(transpose(Fi),Fi),math_Mandel6to33(S6))
+
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
+
    case (PLASTICITY_ISOTROPIC_ID) plasticityType
-     call plastic_isotropic_dotState    (Tstar_v,ipc,ip,el)
+     call plastic_isotropic_dotState    (math_Mandel33to6(Mp),ipc,ip,el)
+
    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
-     call plastic_phenopowerlaw_dotState(Tstar_v,ipc,ip,el)
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
+     call plastic_phenopowerlaw_dotState(Mp,instance,of)
+
    case (PLASTICITY_KINEHARDENING_ID) plasticityType
-     call plastic_kinehardening_dotState(Tstar_v,ipc,ip,el)
+     call plastic_kinehardening_dotState(math_Mandel33to6(Mp),ipc,ip,el)
+
    case (PLASTICITY_DISLOTWIN_ID) plasticityType
-     call plastic_dislotwin_dotState    (Tstar_v,temperature(ho)%p(tme), &
+     call plastic_dislotwin_dotState    (math_Mandel33to6(Mp),temperature(ho)%p(tme), &
                                          ipc,ip,el)
+
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
-     call plastic_disloucla_dotState    (Tstar_v,temperature(ho)%p(tme), &
+     call plastic_disloucla_dotState    (math_Mandel33to6(Mp),temperature(ho)%p(tme), &
                                          ipc,ip,el)
+
    case (PLASTICITY_NONLOCAL_ID) plasticityType
-     call plastic_nonlocal_dotState     (Tstar_v,FeArray,FpArray,temperature(ho)%p(tme), &
+     call plastic_nonlocal_dotState     (math_Mandel33to6(Mp),FeArray,FpArray,temperature(ho)%p(tme), &
                                          subdt,subfracArray,ip,el)
  end select plasticityType
 
  SourceLoop: do s = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
+
    sourceType: select case (phase_source(s,material_phase(ipc,ip,el)))
+
      case (SOURCE_damage_anisoBrittle_ID) sourceType
-       call source_damage_anisoBrittle_dotState (Tstar_v, ipc, ip, el)
+       call source_damage_anisoBrittle_dotState (S6, ipc, ip, el) !< correct stress?
+
      case (SOURCE_damage_isoDuctile_ID) sourceType
        call source_damage_isoDuctile_dotState   (         ipc, ip, el)
+
      case (SOURCE_damage_anisoDuctile_ID) sourceType
        call source_damage_anisoDuctile_dotState (         ipc, ip, el)
+
      case (SOURCE_thermal_externalheat_ID) sourceType
        call source_thermal_externalheat_dotState(         ipc, ip, el)
+
    end select sourceType
+
  enddo SourceLoop
 
 end subroutine constitutive_collectDotState
@@ -910,7 +960,7 @@ end subroutine constitutive_collectDotState
 !> @brief for constitutive models having an instantaneous change of state
 !> will return false if delta state is not needed/supported by the constitutive model
 !--------------------------------------------------------------------------------------------------
-subroutine constitutive_collectDeltaState(Tstar_v, Fe, ipc, ip, el)
+subroutine constitutive_collectDeltaState(S6, Fe, Fi, ipc, ip, el)
  use prec, only: &
    pReal, &
    pLongInt
@@ -918,6 +968,10 @@ subroutine constitutive_collectDeltaState(Tstar_v, Fe, ipc, ip, el)
    debug_level, &
    debug_constitutive, &
    debug_levelBasic
+ use math, only: &
+   math_Mandel6to33, &
+   math_Mandel33to6, &
+   math_mul33x33
  use material, only: &
    phase_plasticity, &
    phase_source, &
@@ -945,29 +999,43 @@ subroutine constitutive_collectDeltaState(Tstar_v, Fe, ipc, ip, el)
    ip, &                                                                                            !< integration point
    el                                                                                               !< element
  real(pReal),   intent(in),  dimension(6) :: &
-   Tstar_v                                                                                          !< 2nd Piola-Kirchhoff stress
+   S6                                                                                               !< 2nd Piola Kirchhoff stress (vector notation)
  real(pReal),   intent(in), dimension(3,3) :: &
-   Fe                                                                                               !< elastic deformation gradient
+   Fe, &                                                                                            !< elastic deformation gradient
+   Fi                                                                                               !< intermediate deformation gradient
+ real(pReal),               dimension(3,3) :: &
+   Mstar
  integer(pInt) :: &
    s                                                                                                !< counter in source loop
 
+ Mstar  = math_mul33x33(math_mul33x33(transpose(Fi),Fi),math_Mandel6to33(S6))
+
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
+
    case (PLASTICITY_KINEHARDENING_ID) plasticityType
-     call plastic_kinehardening_deltaState(Tstar_v,ipc,ip,el)
+     call plastic_kinehardening_deltaState(math_Mandel33to6(Mstar),ipc,ip,el)
+
    case (PLASTICITY_NONLOCAL_ID) plasticityType
-     call plastic_nonlocal_deltaState(Tstar_v,ip,el)
+     call plastic_nonlocal_deltaState(math_Mandel33to6(Mstar),ip,el)
+
  end select plasticityType
 
- SourceLoop: do s = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
+ sourceLoop: do s = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))
+
     sourceType: select case (phase_source(s,material_phase(ipc,ip,el)))
+
      case (SOURCE_damage_isoBrittle_ID) sourceType
        call source_damage_isoBrittle_deltaState  (constitutive_homogenizedC(ipc,ip,el), Fe, &
                                                   ipc, ip, el)
+
      case (SOURCE_vacancy_irradiation_ID) sourceType
        call source_vacancy_irradiation_deltaState(ipc, ip, el)
+
      case (SOURCE_vacancy_thermalfluc_ID) sourceType
        call source_vacancy_thermalfluc_deltaState(ipc, ip, el)
+
    end select sourceType
+
  enddo SourceLoop
 
 end subroutine constitutive_collectDeltaState
@@ -976,20 +1044,25 @@ end subroutine constitutive_collectDeltaState
 !--------------------------------------------------------------------------------------------------
 !> @brief returns array of constitutive results
 !--------------------------------------------------------------------------------------------------
-function constitutive_postResults(Tstar_v, FeArray, ipc, ip, el)
+function constitutive_postResults(S6, Fi, FeArray, ipc, ip, el)
  use prec, only: &
    pReal
+ use math, only: &
+  math_Mandel6to33, &
+  math_mul33x33
  use mesh, only: &
    mesh_NcpElems, &
    mesh_maxNips
  use material, only: &
+   phasememberAt, &
+   phase_plasticityInstance, &
    plasticState, &
    sourceState, &
    phase_plasticity, &
    phase_source, &
    phase_Nsources, &
    material_phase, &
-   material_homog, &
+   material_homogenizationAt, &
    temperature, &
    thermalMapping, &
    homogenization_maxNgrains, &
@@ -1033,20 +1106,26 @@ function constitutive_postResults(Tstar_v, FeArray, ipc, ip, el)
  real(pReal), dimension(plasticState(material_phase(ipc,ip,el))%sizePostResults + &
                         sum(sourceState(material_phase(ipc,ip,el))%p(:)%sizePostResults)) :: &
    constitutive_postResults
+ real(pReal),  intent(in), dimension(3,3) :: &
+   Fi                                                                                               !< intermediate deformation gradient
  real(pReal),  intent(in), dimension(3,3,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems) :: &
    FeArray                                                                                          !< elastic deformation gradient
  real(pReal),  intent(in), dimension(6) :: &
-   Tstar_v                                                                                          !< 2nd Piola Kirchhoff stress tensor (Mandel)
+   S6                                                                                               !< 2nd Piola Kirchhoff stress (vector notation)
+ real(pReal), dimension(3,3) :: &
+   Mp                                                                                               !< Mandel stress
  integer(pInt) :: &
    startPos, endPos
  integer(pInt) :: &
    ho, &                                                                                            !< homogenization
    tme, &                                                                                           !< thermal member position
-   s                                                                                                !< counter in source loop
+   s, of, instance                                                                                  !< counter in source loop
 
  constitutive_postResults = 0.0_pReal
 
- ho = material_homog(    ip,el)
+ Mp  = math_mul33x33(math_mul33x33(transpose(Fi),Fi),math_Mandel6to33(S6))
+
+ ho = material_homogenizationAt(el)
  tme = thermalMapping(ho)%p(ip,el)
 
  startPos = 1_pInt
@@ -1054,22 +1133,25 @@ function constitutive_postResults(Tstar_v, FeArray, ipc, ip, el)
 
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
    case (PLASTICITY_ISOTROPIC_ID) plasticityType
-     constitutive_postResults(startPos:endPos) = plastic_isotropic_postResults(Tstar_v,ipc,ip,el)
-   case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
      constitutive_postResults(startPos:endPos) = &
-       plastic_phenopowerlaw_postResults(Tstar_v,ipc,ip,el)
+       plastic_isotropic_postResults(S6,ipc,ip,el)
+   case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
+     of = phasememberAt(ipc,ip,el)
+     instance = phase_plasticityInstance(material_phase(ipc,ip,el))
+     constitutive_postResults(startPos:endPos) = &
+       plastic_phenopowerlaw_postResults(Mp,instance,of)
    case (PLASTICITY_KINEHARDENING_ID) plasticityType
      constitutive_postResults(startPos:endPos) = &
-       plastic_kinehardening_postResults(Tstar_v,ipc,ip,el)    
+       plastic_kinehardening_postResults(S6,ipc,ip,el)
    case (PLASTICITY_DISLOTWIN_ID) plasticityType
      constitutive_postResults(startPos:endPos) = &
-       plastic_dislotwin_postResults(Tstar_v,temperature(ho)%p(tme),ipc,ip,el)
+       plastic_dislotwin_postResults(S6,temperature(ho)%p(tme),ipc,ip,el)
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
      constitutive_postResults(startPos:endPos) = &
-       plastic_disloucla_postResults(Tstar_v,temperature(ho)%p(tme),ipc,ip,el)
+       plastic_disloucla_postResults(S6,temperature(ho)%p(tme),ipc,ip,el)
    case (PLASTICITY_NONLOCAL_ID) plasticityType
      constitutive_postResults(startPos:endPos) = &
-       plastic_nonlocal_postResults (Tstar_v,FeArray,ip,el)
+       plastic_nonlocal_postResults (S6,FeArray,ip,el)
  end select plasticityType
 
  SourceLoop: do s = 1_pInt, phase_Nsources(material_phase(ipc,ip,el))

src/debug.f90

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

src/homogenization.f90

@@ -449,8 +449,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
    subStepSizeHomog, &
    stepIncreaseHomog, &
    nMPstate
- use math, only: &
-   math_transpose33
  use FEsolving, only: &
    FEsolving_execElem, &
    FEsolving_execIP, &
@@ -497,6 +495,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
    crystallite_converged, &
    crystallite_stressAndItsTangent, &
    crystallite_orientations
+#ifdef DEBUG
  use debug, only: &
    debug_level, &
    debug_homogenization, &
@@ -505,6 +504,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
    debug_levelSelective, &
    debug_e, &
    debug_i
+#endif
 
  implicit none
  real(pReal), intent(in) :: dt                                                                      !< time increment
@@ -518,18 +518,16 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
    mySource, &
    myNgrains
 
-!--------------------------------------------------------------------------------------------------
+#ifdef DEBUG
-! initialize to starting condition
  if (iand(debug_level(debug_homogenization), debug_levelBasic) /= 0_pInt) then
-   !$OMP CRITICAL (write2out)
      write(6,'(/a,i5,1x,i2)') '<< HOMOG >> Material Point start at el ip ', debug_e, debug_i
 
      write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< HOMOG >> F0', &
-                                     math_transpose33(materialpoint_F0(1:3,1:3,debug_i,debug_e))
+                                     transpose(materialpoint_F0(1:3,1:3,debug_i,debug_e))
      write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< HOMOG >> F', &
-                                     math_transpose33(materialpoint_F(1:3,1:3,debug_i,debug_e))
+                                     transpose(materialpoint_F(1:3,1:3,debug_i,debug_e))
-   !$OMP END CRITICAL (write2out)
  endif
+#endif
 
 !--------------------------------------------------------------------------------------------------
 ! initialize restoration points of ...
@@ -609,10 +607,8 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
 !---------------------------------------------------------------------------------------------------
 ! calculate new subStep and new subFrac
          materialpoint_subFrac(i,e) = materialpoint_subFrac(i,e) + materialpoint_subStep(i,e)
-         !$OMP FLUSH(materialpoint_subFrac)
          materialpoint_subStep(i,e) = min(1.0_pReal-materialpoint_subFrac(i,e), &
                                           stepIncreaseHomog*materialpoint_subStep(i,e))             ! introduce flexibility for step increase/acceleration
-         !$OMP FLUSH(materialpoint_subStep)
 
          steppingNeeded: if (materialpoint_subStep(i,e) > subStepMinHomog) then
 
@@ -672,7 +668,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
                hydrogenfluxState(mappingHomogenization(2,i,e))%subState0(:,mappingHomogenization(1,i,e)) = &
                hydrogenfluxState(mappingHomogenization(2,i,e))%State(    :,mappingHomogenization(1,i,e))! ...internal hydrogen transport state
            materialpoint_subF0(1:3,1:3,i,e) = materialpoint_subF(1:3,1:3,i,e)                       ! ...def grad
-           !$OMP FLUSH(materialpoint_subF0)
          endif steppingNeeded
 
        else converged
@@ -690,7 +685,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
            !$OMP END CRITICAL (setTerminallyIll)
          else                                                                                       ! cutback makes sense
            materialpoint_subStep(i,e) = subStepSizeHomog * materialpoint_subStep(i,e)               ! crystallite had severe trouble, so do a significant cutback
-           !$OMP FLUSH(materialpoint_subStep)
 
 #ifdef DEBUG
            if (iand(debug_level(debug_homogenization), debug_levelExtensive) /= 0_pInt &
@@ -753,8 +747,9 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
 
        if (materialpoint_subStep(i,e) > subStepMinHomog) then
          materialpoint_requested(i,e) = .true.
-         materialpoint_subF(1:3,1:3,i,e) = materialpoint_subF0(1:3,1:3,i,e) + &
+         materialpoint_subF(1:3,1:3,i,e) = materialpoint_subF0(1:3,1:3,i,e) &
-                                         materialpoint_subStep(i,e) * (materialpoint_F(1:3,1:3,i,e) - materialpoint_F0(1:3,1:3,i,e))
+                                         + materialpoint_subStep(i,e) * (materialpoint_F(1:3,1:3,i,e) &
+                                         - materialpoint_F0(1:3,1:3,i,e))
          materialpoint_subdt(i,e) = materialpoint_subStep(i,e) * dt
          materialpoint_doneAndHappy(1:2,i,e) = [.false.,.true.]
        endif
@@ -811,13 +806,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
              materialpoint_doneAndHappy(1:2,i,e) = homogenization_updateState(i,e)
              materialpoint_converged(i,e) = all(materialpoint_doneAndHappy(1:2,i,e))                  ! converged if done and happy
            endif
-           !$OMP FLUSH(materialpoint_converged)
-           if (materialpoint_converged(i,e)) then
-             if (iand(debug_level(debug_homogenization), debug_levelBasic) /= 0_pInt) then
-               !$OMP CRITICAL (distributionMPState)
-               !$OMP END CRITICAL (distributionMPState)
-             endif
-           endif
          endif
        enddo IpLooping3
      enddo elementLooping3
@@ -839,9 +827,7 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
    enddo elementLooping4
    !$OMP END PARALLEL DO
  else
-   !$OMP CRITICAL (write2out)
    write(6,'(/,a,/)') '<< HOMOG >> Material Point terminally ill'
-   !$OMP END CRITICAL (write2out)
  endif
 
 end subroutine materialpoint_stressAndItsTangent

src/material.f90

@@ -169,6 +169,7 @@ module material
    homogenization_maxNgrains                                                                        !< max number of grains in any USED homogenization
 
  integer(pInt), dimension(:), allocatable, public, protected :: &
+   material_homogenizationAt, &                                                                     !< homogenization ID of each element (copy of mesh_homogenizationAt)
    phase_Nsources, &                                                                                !< number of source mechanisms active in each phase
    phase_Nkinematics, &                                                                             !< number of kinematic mechanisms active in each phase
    phase_NstiffnessDegradations, &                                                                  !< number of stiffness degradation mechanisms active in each phase
@@ -199,8 +200,10 @@ module material
 
  integer(pInt), dimension(:,:,:), allocatable, public :: &
    material_phase                                                                                   !< phase (index) of each grain,IP,element
+! BEGIN DEPRECATED: use material_homogenizationAt
  integer(pInt), dimension(:,:), allocatable, public :: &
    material_homog                                                                                   !< homogenization (index) of each IP,element
+! END DEPRECATED
  type(tPlasticState), allocatable, dimension(:), public :: &
    plasticState
  type(tSourceState),  allocatable, dimension(:), public :: &
@@ -362,10 +365,10 @@ subroutine material_init()
    phase_name, &
    texture_name
  use mesh, only: &
+   mesh_homogenizationAt, &
+   mesh_NipsPerElem, &
    mesh_maxNips, &
    mesh_NcpElems, &
-   mesh_element, &
-   FE_Nips, &
    FE_geomtype
 
  implicit none
@@ -480,11 +483,11 @@ subroutine material_init()
  allocate(CrystallitePosition   (size(config_phase)),         source=0_pInt)
 
  ElemLoop:do e = 1_pInt,mesh_NcpElems
- myHomog = mesh_element(3,e)
+ myHomog = mesh_homogenizationAt(e)
-   IPloop:do i = 1_pInt,FE_Nips(FE_geomtype(mesh_element(2,e)))
+   IPloop:do i = 1_pInt, mesh_NipsPerElem
      HomogenizationPosition(myHomog) = HomogenizationPosition(myHomog) + 1_pInt
      mappingHomogenization(1:2,i,e) = [HomogenizationPosition(myHomog),myHomog]
-     GrainLoop:do g = 1_pInt,homogenization_Ngrains(mesh_element(3,e))
+     GrainLoop:do g = 1_pInt,homogenization_Ngrains(myHomog)
        phase = material_phase(g,i,e)
        ConstitutivePosition(phase) = ConstitutivePosition(phase)+1_pInt                             ! not distinguishing between instances of same phase
        phaseAt(g,i,e)              = phase
@@ -519,10 +522,10 @@ end subroutine material_init
 subroutine material_parseHomogenization
  use config, only : &
    config_homogenization
+ use mesh, only: &
+   mesh_homogenizationAt
  use IO, only: &
    IO_error
- use mesh, only: &
-   mesh_element
 
  implicit none
  integer(pInt)        :: h
@@ -549,7 +552,8 @@ subroutine material_parseHomogenization
  allocate(porosity_initialPhi(size(config_homogenization)),           source=1.0_pReal)
  allocate(hydrogenflux_initialCh(size(config_homogenization)),        source=0.0_pReal)
 
- forall (h = 1_pInt:size(config_homogenization)) homogenization_active(h) = any(mesh_element(3,:) == h)
+ forall (h = 1_pInt:size(config_homogenization)) &
+   homogenization_active(h) = any(mesh_homogenizationAt == h)
 
 
  do h=1_pInt, size(config_homogenization)
@@ -685,7 +689,7 @@ subroutine material_parseMicrostructure
    config_microstructure, &
    microstructure_name
  use mesh, only: &
-   mesh_element, &
+   mesh_microstructureAt, &
    mesh_NcpElems
 
  implicit none
@@ -701,10 +705,11 @@ subroutine material_parseMicrostructure
  allocate(microstructure_active(size(config_microstructure)),               source=.false.)
  allocate(microstructure_elemhomo(size(config_microstructure)),             source=.false.)
 
- if(any(mesh_element(4,1:mesh_NcpElems) > size(config_microstructure))) &
+ if(any(mesh_microstructureAt > size(config_microstructure))) &
   call IO_error(155_pInt,ext_msg='More microstructures in geometry than sections in material.config')
 
- forall (e = 1_pInt:mesh_NcpElems) microstructure_active(mesh_element(4,e)) = .true.                ! current microstructure used in model? Elementwise view, maximum N operations for N elements
+ forall (e = 1_pInt:mesh_NcpElems) &
+   microstructure_active(mesh_microstructureAt(e)) = .true.                                         ! current microstructure used in model? Elementwise view, maximum N operations for N elements
 
  do m=1_pInt, size(config_microstructure)
    microstructure_Nconstituents(m) =  config_microstructure(m)%countKeys('(constituent)')
@@ -1082,11 +1087,13 @@ subroutine material_populateGrains
    math_sampleFiberOri, &
    math_symmetricEulers
  use mesh, only: &
-   mesh_element, &
+   mesh_NipsPerElem, &
+   mesh_elemType, &
+   mesh_homogenizationAt, &
+   mesh_microstructureAt, &
    mesh_maxNips, &
    mesh_NcpElems, &
    mesh_ipVolume, &
-   FE_Nips, &
    FE_geomtype
  use config, only: &
    config_homogenization, &
@@ -1127,6 +1134,7 @@ subroutine material_populateGrains
  allocate(material_volume(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),       source=0.0_pReal)
  allocate(material_phase(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),        source=0_pInt)
  allocate(material_homog(mesh_maxNips,mesh_NcpElems),                                  source=0_pInt)
+ allocate(material_homogenizationAt,source=mesh_homogenizationAt)
  allocate(material_texture(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),      source=0_pInt)
  allocate(material_EulerAngles(3,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0.0_pReal)
 
@@ -1136,14 +1144,14 @@ subroutine material_populateGrains
 ! populating homogenization schemes in each
 !--------------------------------------------------------------------------------------------------
  do e = 1_pInt, mesh_NcpElems
-   material_homog(1_pInt:FE_Nips(FE_geomtype(mesh_element(2,e))),e) = mesh_element(3,e)
+   material_homog(1_pInt:mesh_NipsPerElem,e) = mesh_homogenizationAt(e)
  enddo
 
 !--------------------------------------------------------------------------------------------------
 ! precounting of elements for each homog/micro pair
  do e = 1_pInt, mesh_NcpElems
-   homog = mesh_element(3,e)
+   homog = mesh_homogenizationAt(e)
-   micro = mesh_element(4,e)
+   micro = mesh_microstructureAt(e)
    Nelems(homog,micro) = Nelems(homog,micro) + 1_pInt
  enddo
  allocate(elemsOfHomogMicro(size(config_homogenization),size(config_microstructure)))
@@ -1160,9 +1168,9 @@ subroutine material_populateGrains
 ! identify maximum grain count per IP (from element) and find grains per homog/micro pair
  Nelems = 0_pInt                                                                                    ! reuse as counter
  elementLooping: do e = 1_pInt,mesh_NcpElems
-   t    = FE_geomtype(mesh_element(2,e))
+   t     = mesh_elemType
-   homog = mesh_element(3,e)
+   homog = mesh_homogenizationAt(e)
-   micro = mesh_element(4,e)
+   micro = mesh_microstructureAt(e)
    if (homog < 1_pInt .or. homog > size(config_homogenization)) &                                      ! out of bounds
      call IO_error(154_pInt,e,0_pInt,0_pInt)
    if (micro < 1_pInt .or. micro > size(config_microstructure)) &                                      ! out of bounds
@@ -1170,7 +1178,7 @@ subroutine material_populateGrains
    if (microstructure_elemhomo(micro)) then                                                         ! how many grains are needed at this element?
      dGrains = homogenization_Ngrains(homog)                                                        ! only one set of Ngrains (other IPs are plain copies)
    else
-     dGrains = homogenization_Ngrains(homog) * FE_Nips(t)                                           ! each IP has Ngrains
+     dGrains = homogenization_Ngrains(homog) * mesh_NipsPerElem                                     ! each IP has Ngrains
    endif
    Ngrains(homog,micro) = Ngrains(homog,micro) + dGrains                                            ! total grain count
    Nelems(homog,micro)  = Nelems(homog,micro) + 1_pInt                                              ! total element count
@@ -1204,16 +1212,16 @@ subroutine material_populateGrains
 
        do hme = 1_pInt, Nelems(homog,micro)
          e = elemsOfHomogMicro(homog,micro)%p(hme)                                                  ! my combination of homog and micro, only perform calculations for elements with homog, micro combinations which is indexed in cpElemsindex
-         t = FE_geomtype(mesh_element(2,e))
+         t = mesh_elemType
          if (microstructure_elemhomo(micro)) then                                                   ! homogeneous distribution of grains over each element's IPs
-           volumeOfGrain(grain+1_pInt:grain+dGrains) = sum(mesh_ipVolume(1:FE_Nips(t),e))/&
+           volumeOfGrain(grain+1_pInt:grain+dGrains) = sum(mesh_ipVolume(1:mesh_NipsPerElem,e))/&
                                                                          real(dGrains,pReal)        ! each grain combines size of all IPs in that element
            grain = grain + dGrains                                                                  ! wind forward by Ngrains@IP
          else
-           forall (i = 1_pInt:FE_Nips(t)) &                                                         ! loop over IPs
+           forall (i = 1_pInt:mesh_NipsPerElem) &                                                   ! loop over IPs
              volumeOfGrain(grain+(i-1)*dGrains+1_pInt:grain+i*dGrains) = &
                mesh_ipVolume(i,e)/real(dGrains,pReal)                                               ! assign IPvolume/Ngrains@IP to all grains of IP
-           grain = grain + FE_Nips(t) * dGrains                                                     ! wind forward by Nips*Ngrains@IP
+           grain = grain + mesh_NipsPerElem * dGrains                                               ! wind forward by Nips*Ngrains@IP
          endif
        enddo
 
@@ -1367,11 +1375,11 @@ subroutine material_populateGrains
 
        do hme = 1_pInt, Nelems(homog,micro)
          e = elemsOfHomogMicro(homog,micro)%p(hme)                                                  ! only perform calculations for elements with homog, micro combinations which is indexed in cpElemsindex
-         t = FE_geomtype(mesh_element(2,e))
+         t = mesh_elemType
          if (microstructure_elemhomo(micro)) then                                                   ! homogeneous distribution of grains over each element's IPs
            m = 1_pInt                                                                               ! process only first IP
          else
-           m = FE_Nips(t)                                                                           ! process all IPs
+           m = mesh_NipsPerElem
          endif
 
          do i = 1_pInt, m                                                                           ! loop over necessary IPs
@@ -1409,7 +1417,7 @@ subroutine material_populateGrains
 
          enddo
 
-         do i = i, FE_Nips(t)                                                                       ! loop over IPs to (possibly) distribute copies from first IP
+         do i = i, mesh_NipsPerElem                                                                 ! loop over IPs to (possibly) distribute copies from first IP
            material_volume (1_pInt:dGrains,i,e) = material_volume (1_pInt:dGrains,1,e)
            material_phase  (1_pInt:dGrains,i,e) = material_phase  (1_pInt:dGrains,1,e)
            material_texture(1_pInt:dGrains,i,e) = material_texture(1_pInt:dGrains,1,e)

src/mesh.f90

@@ -3,7 +3,6 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Christoph Koords, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @author Krishna Komerla, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief Sets up the mesh for the solvers MSC.Marc, Abaqus and the spectral solver
 !--------------------------------------------------------------------------------------------------
 module mesh
@@ -14,35 +13,27 @@ module mesh
  private
  integer(pInt), public, protected :: &
    mesh_NcpElems, &                                                                                 !< total number of CP elements in local mesh
-   mesh_NelemSets, &
+   mesh_elemType, &                                                                                 !< Element type of the mesh (only support homogeneous meshes)
-   mesh_maxNelemInSet, &
-   mesh_Nmaterials, &
    mesh_Nnodes, &                                                                                   !< total number of nodes in mesh
    mesh_Ncellnodes, &                                                                               !< total number of cell nodes in mesh (including duplicates)
    mesh_Ncells, &                                                                                   !< total number of cells in mesh
-   mesh_maxNnodes, &                                                                                !< max number of nodes in any CP element
+   mesh_NipsPerElem, &                                                                              !< number of IPs in per element
-   mesh_maxNips, &                                                                                  !< max number of IPs in any CP element
+   mesh_NcellnodesPerElem, &                                                                        !< number of cell nodes per  element
    mesh_maxNipNeighbors, &                                                                          !< max number of IP neighbors in any CP element
-   mesh_maxNsharedElems, &                                                                          !< max number of CP elements sharing a node
+   mesh_maxNsharedElems                                                                             !< max number of CP elements sharing a node
-   mesh_maxNcellnodes, &                                                                            !< max number of cell nodes in any CP element
+!!!! BEGIN DEPRECATED !!!!!
-   mesh_Nelems                                                                                      !< total number of elements in mesh
-
-#ifdef Spectral
- integer(pInt), dimension(3), public, protected :: &
-   grid                                                                                             !< (global) grid
  integer(pInt), public, protected :: &
-   mesh_NcpElemsGlobal, &                                                                           !< total number of CP elements in global mesh
+   mesh_maxNips, &                                                                                  !< max number of IPs in any CP element
-   grid3, &                                                                                         !< (local) grid in 3rd direction
+   mesh_maxNcellnodes                                                                               !< max number of cell nodes in any CP element
-   grid3Offset                                                                                      !< (local) grid offset in 3rd direction
+!!!! BEGIN DEPRECATED !!!!!
- real(pReal), dimension(3), public, protected :: &
+
-   geomSize
+ integer(pInt), dimension(:), allocatable, public, protected :: &
- real(pReal), public, protected :: &
+   mesh_homogenizationAt, &                                                                         !< homogenization ID of each element
-   size3, &                                                                                         !< (local) size in 3rd direction
+   mesh_microstructureAt                                                                            !< microstructure ID of each element
-   size3offset                                                                                      !< (local) size offset in 3rd direction
-#endif
 
  integer(pInt), dimension(:,:), allocatable, public, protected :: &
-   mesh_element, &                                                                                  !< FEid, type(internal representation), material, texture, node indices as CP IDs
+   mesh_CPnodeID, &                                                                                 !< nodes forming an element
+   mesh_element, & !DEPRECATED
    mesh_sharedElem, &                                                                               !< entryCount and list of elements containing node
    mesh_nodeTwins                                                                                   !< node twins are surface nodes that lie exactly on opposite sides of the mesh (surfaces nodes with equal coordinate values in two dimensions)
 
@@ -71,36 +62,18 @@ module mesh
 
  logical, dimension(3), public, protected :: mesh_periodicSurface                                   !< flag indicating periodic outer surfaces (used for fluxes)
 
-#ifdef Marc4DAMASK
+#if defined(Marc4DAMASK) || defined(Abaqus)
  integer(pInt), private :: &
-   MarcVersion, &                                                                                   !< Version of input file format (Marc only)
+   mesh_maxNelemInSet, &
-   hypoelasticTableStyle, &                                                                         !< Table style (Marc only)
+   mesh_Nmaterials
-   initialcondTableStyle                                                                            !< Table style (Marc only)
- integer(pInt), dimension(:), allocatable, private :: &
-   Marc_matNumber                                                                                   !< array of material numbers for hypoelastic material (Marc only)
 #endif
 
  integer(pInt), dimension(2), private :: &
    mesh_maxValStateVar = 0_pInt
 
-#ifndef Spectral
+integer(pInt), dimension(:,:), allocatable, private :: &
- character(len=64), dimension(:), allocatable, private :: &
-   mesh_nameElemSet, &                                                                              !< names of elementSet
-   mesh_nameMaterial, &                                                                             !< names of material in solid section
-   mesh_mapMaterial                                                                                 !< name of elementSet for material
-
- integer(pInt), dimension(:,:), allocatable, private :: &
-   mesh_mapElemSet                                                                                  !< list of elements in elementSet
-#endif
- integer(pInt), dimension(:,:), allocatable, private :: &
    mesh_cellnodeParent                                                                              !< cellnode's parent element ID, cellnode's intra-element ID
 
-#if defined(Marc4DAMASK) || defined(Abaqus)
- integer(pInt), dimension(:,:), allocatable, target, private :: &
-   mesh_mapFEtoCPelem, &                                                                            !< [sorted FEid, corresponding CPid]
-   mesh_mapFEtoCPnode                                                                               !< [sorted FEid, corresponding CPid]
-#endif
-
  integer(pInt),dimension(:,:,:), allocatable, private :: &
    mesh_cell                                                                                        !< cell connectivity for each element,ip/cell
 
@@ -116,10 +89,6 @@ module mesh
  integer(pInt), dimension(:,:,:,:), allocatable, private :: &
    FE_subNodeOnIPFace
 
-#ifdef Abaqus
- logical, private :: noPart                                                                         !< for cases where the ABAQUS input file does not use part/assembly information
-#endif
-
 ! These definitions should actually reside in the FE-solver specific part (different for MARC/ABAQUS)
 ! Hence, I suggest to prefix with "FE_"
 
@@ -375,60 +344,81 @@ module mesh
       4  & ! element  21 (3D 20node 27ip)
   ],pInt)
 
-
+#if defined(Spectral)
-!  integer(pInt), dimension(FE_Nelemtypes), parameter, private ::  MESH_VTKELEMTYPE = &
+ integer(pInt), dimension(3), public, protected :: &
-!  int([ &
+   grid                                                                                             !< (global) grid
-!       5, & ! element   6 (2D 3node 1ip)
+ integer(pInt), public, protected :: &
-!      22, & ! element 125 (2D 6node 3ip)
+   mesh_NcpElemsGlobal, &                                                                           !< total number of CP elements in global mesh
-!       9, & ! element  11 (2D 4node 4ip)
+   grid3, &                                                                                         !< (local) grid in 3rd direction
-!      23, & ! element  27 (2D 8node 9ip)
+   grid3Offset                                                                                      !< (local) grid offset in 3rd direction
-!      23, & ! element  54 (2D 8node 4ip)
+ real(pReal), dimension(3), public, protected :: &
-!      10, & ! element 134 (3D 4node 1ip)
+   geomSize
-!      10, & ! element 157 (3D 5node 4ip)
+ real(pReal), public, protected :: &
-!      24, & ! element 127 (3D 10node 4ip)
+   size3, &                                                                                         !< (local) size in 3rd direction
-!      13, & ! element 136 (3D 6node 6ip)
+   size3offset                                                                                      !< (local) size offset in 3rd direction
-!      12, & ! element 117 (3D 8node 1ip)
+#elif defined(Marc4DAMASK) || defined(Abaqus)
-!      12, & ! element   7 (3D 8node 8ip)
+ integer(pInt), private :: &
-!      25, & ! element  57 (3D 20node 8ip)
+   mesh_Nelems, &                                                                                   !< total number of elements in mesh (including non-DAMASK elements)
-!      25  & ! element  21 (3D 20node 27ip)
+   mesh_maxNnodes, &                                                                                !< max number of nodes in any CP element
-!   ],pInt)
+   mesh_NelemSets
-! 
+ character(len=64), dimension(:), allocatable, private :: &
-!  integer(pInt), dimension(FE_Ncelltypes), parameter, private ::  MESH_VTKCELLTYPE = &
+   mesh_nameElemSet, &                                                                              !< names of elementSet
-!  int([ &
+   mesh_nameMaterial, &                                                                             !< names of material in solid section
-!       5, & ! (2D 3node)
+   mesh_mapMaterial                                                                                 !< name of elementSet for material
-!       9, & ! (2D 4node)
+ integer(pInt), dimension(:,:), allocatable, private :: &
-!      10, & ! (3D 4node)
+   mesh_mapElemSet                                                                                  !< list of elements in elementSet
-!      12  & ! (3D 8node)
+ integer(pInt), dimension(:,:), allocatable, target, private :: &
-!   ],pInt)
+   mesh_mapFEtoCPelem, &                                                                            !< [sorted FEid, corresponding CPid]
-
+   mesh_mapFEtoCPnode                                                                               !< [sorted FEid, corresponding CPid]
+#endif
+#if defined(Marc4DAMASK)
+ integer(pInt), private :: &
+   MarcVersion, &                                                                                   !< Version of input file format (Marc only)
+   hypoelasticTableStyle, &                                                                         !< Table style (Marc only)
+   initialcondTableStyle                                                                            !< Table style (Marc only)
+ integer(pInt), dimension(:), allocatable, private :: &
+   Marc_matNumber                                                                                   !< array of material numbers for hypoelastic material (Marc only)
+#elif defined(Abaqus)
+ logical, private :: noPart                                                                         !< for cases where the ABAQUS input file does not use part/assembly information
+#endif
 
  public :: &
    mesh_init, &
-#if defined(Marc4DAMASK) || defined(Abaqus)
-   mesh_FEasCP, &
-#endif
    mesh_build_cellnodes, &
    mesh_build_ipVolumes, &
    mesh_build_ipCoordinates, &
    mesh_cellCenterCoordinates, &
    mesh_get_Ncellnodes, &
    mesh_get_unitlength, &
-   mesh_get_nodeAtIP
+   mesh_get_nodeAtIP, &
-#ifdef Spectral
+#if defined(Spectral)
- public :: &
    mesh_spectral_getGrid, &
    mesh_spectral_getSize
+#elif defined(Marc4DAMASK) || defined(Abaqus)
+   mesh_FEasCP
 #endif
 
  private :: &
-#ifdef Spectral
+   mesh_get_damaskOptions, &
+   mesh_build_cellconnectivity, &
+   mesh_build_ipAreas, &
+   mesh_tell_statistics, &
+   FE_mapElemtype, &
+   mesh_faceMatch, &
+   mesh_build_FEdata, &
+#if defined(Spectral)
    mesh_spectral_getHomogenization, &
    mesh_spectral_count, &
    mesh_spectral_count_cpSizes, &
    mesh_spectral_build_nodes, &
    mesh_spectral_build_elements, &
-   mesh_spectral_build_ipNeighborhood, &
+   mesh_spectral_build_ipNeighborhood
-#elif defined Marc4DAMASK
+#elif defined(Marc4DAMASK) || defined(Abaqus)
+   mesh_build_nodeTwins, &
+   mesh_build_sharedElems, &
+   mesh_build_ipNeighborhood, &
+#endif
+#if defined(Marc4DAMASK)
    mesh_marc_get_fileFormat, &
    mesh_marc_get_tableStyles, &
    mesh_marc_get_matNumber, &
@@ -440,8 +430,8 @@ module mesh
    mesh_marc_map_nodes, &
    mesh_marc_build_nodes, &
    mesh_marc_count_cpSizes, &
-   mesh_marc_build_elements, &
+   mesh_marc_build_elements
-#elif defined Abaqus
+#elif defined(Abaqus)
    mesh_abaqus_count_nodesAndElements, &
    mesh_abaqus_count_elementSets, &
    mesh_abaqus_count_materials, &
@@ -452,20 +442,8 @@ module mesh
    mesh_abaqus_map_nodes, &
    mesh_abaqus_build_nodes, &
    mesh_abaqus_count_cpSizes, &
-   mesh_abaqus_build_elements, &
+   mesh_abaqus_build_elements
 #endif
-#ifndef Spectral
-   mesh_build_nodeTwins, &
-   mesh_build_sharedElems, &
-   mesh_build_ipNeighborhood, &
-#endif
-   mesh_get_damaskOptions, &
-   mesh_build_cellconnectivity, &
-   mesh_build_ipAreas, &
-   mesh_tell_statistics, &
-   FE_mapElemtype, &
-   mesh_faceMatch, &
-   mesh_build_FEdata
 
 contains
 
@@ -509,12 +487,12 @@ subroutine mesh_init(ip,el)
    numerics_unitlength, &
    worldrank
  use FEsolving, only: &
-   FEsolving_execElem, &
 #ifndef Spectral
    modelName, &
+   calcMode, &
 #endif
-   FEsolving_execIP, &
+   FEsolving_execElem, &
-   calcMode
+   FEsolving_execIP
 
  implicit none
 #ifdef Spectral
@@ -523,7 +501,7 @@ subroutine mesh_init(ip,el)
  integer :: ierr, worldsize
 #endif
  integer(pInt), parameter :: FILEUNIT = 222_pInt
- integer(pInt), intent(in) :: el, ip
+ integer(pInt), intent(in), optional :: el, ip
  integer(pInt) :: j
  logical :: myDebug
 
@@ -546,8 +524,12 @@ subroutine mesh_init(ip,el)
  if(worldsize>grid(3)) call IO_error(894_pInt, ext_msg='number of processes exceeds grid(3)')
 
  geomSize = mesh_spectral_getSize(fileUnit)
- devNull = fftw_mpi_local_size_3d(int(grid(3),C_INTPTR_T),int(grid(2),C_INTPTR_T),&
+ devNull = fftw_mpi_local_size_3d(int(grid(3),C_INTPTR_T), &
-                                  int(grid(1),C_INTPTR_T)/2+1,PETSC_COMM_WORLD,local_K,local_K_offset)
+                                  int(grid(2),C_INTPTR_T), &
+                                  int(grid(1),C_INTPTR_T)/2+1, &
+                                  PETSC_COMM_WORLD, &
+                                  local_K, &                                                        ! domain grid size along z
+                                  local_K_offset)                                                   ! domain grid offset along z
  grid3       = int(local_K,pInt)
  grid3Offset = int(local_K_offset,pInt)
  size3       = geomSize(3)*real(grid3,pReal)      /real(grid(3),pReal)
@@ -647,25 +629,36 @@ subroutine mesh_init(ip,el)
    call mesh_tell_statistics
  endif
 
+#if defined(Marc4DAMASK) || defined(Abaqus)
  if (usePingPong .and. (mesh_Nelems /= mesh_NcpElems)) &
    call IO_error(600_pInt)                                                                          ! ping-pong must be disabled when having non-DAMASK elements
+#endif
  if (debug_e < 1 .or. debug_e > mesh_NcpElems) &
    call IO_error(602_pInt,ext_msg='element')                                                        ! selected element does not exist
  if (debug_i < 1 .or. debug_i > FE_Nips(FE_geomtype(mesh_element(2_pInt,debug_e)))) &
    call IO_error(602_pInt,ext_msg='IP')                                                             ! selected element does not have requested IP
 
  FEsolving_execElem = [ 1_pInt,mesh_NcpElems ]                                                      ! parallel loop bounds set to comprise all DAMASK elements
- allocate(FEsolving_execIP(2_pInt,mesh_NcpElems)); FEsolving_execIP = 1_pInt                        ! parallel loop bounds set to comprise from first IP...
+ allocate(FEsolving_execIP(2_pInt,mesh_NcpElems), source=1_pInt)                                    ! parallel loop bounds set to comprise from first IP...
  forall (j = 1_pInt:mesh_NcpElems) FEsolving_execIP(2,j) = FE_Nips(FE_geomtype(mesh_element(2,j)))  ! ...up to own IP count for each element
 
+#if defined(Marc4DAMASK) || defined(Abaqus)
  allocate(calcMode(mesh_maxNips,mesh_NcpElems))
  calcMode = .false.                                                                                 ! pretend to have collected what first call is asking (F = I)
-#if defined(Marc4DAMASK) || defined(Abaqus)
  calcMode(ip,mesh_FEasCP('elem',el)) = .true.                                                       ! first ip,el needs to be already pingponged to "calc"
-#else
- calcMode(ip,el) = .true.                                                                           ! first ip,el needs to be already pingponged to "calc"
 #endif
 
+!!!! COMPATIBILITY HACK !!!!
+! for a homogeneous mesh, all elements have the same number of IPs and and cell nodes.
+! hence, xxPerElem instead of maxXX
+ mesh_NipsPerElem       = mesh_maxNips
+ mesh_NcellnodesPerElem = mesh_maxNcellnodes
+! better name
+ mesh_homogenizationAt  = mesh_element(3,:)
+ mesh_microstructureAt  = mesh_element(4,:)
+ mesh_CPnodeID          = mesh_element(5:4+mesh_NipsPerElem,:)
+!!!!!!!!!!!!!!!!!!!!!!!!
+
 end subroutine mesh_init
 
 
@@ -1184,8 +1177,7 @@ subroutine mesh_spectral_count()
 
  implicit none
 
- mesh_Nelems  = product(grid(1:2))*grid3
+ mesh_NcpElems= product(grid(1:2))*grid3
- mesh_NcpElems= mesh_Nelems
  mesh_Nnodes  = product(grid(1:2) + 1_pInt)*(grid3 + 1_pInt)
 
  mesh_NcpElemsGlobal = product(grid)
@@ -1195,7 +1187,7 @@ end subroutine mesh_spectral_count
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Gets maximum count of nodes, IPs, IP neighbors, and subNodes among cpElements.
-!! Sets global values 'mesh_maxNnodes', 'mesh_maxNips', 'mesh_maxNipNeighbors',
+!! Sets global values 'mesh_maxNips', 'mesh_maxNipNeighbors',
 !! and 'mesh_maxNcellnodes'
 !--------------------------------------------------------------------------------------------------
 subroutine mesh_spectral_count_cpSizes
@@ -1207,7 +1199,6 @@ subroutine mesh_spectral_count_cpSizes
  g = FE_geomtype(t)
  c = FE_celltype(g)
 
- mesh_maxNnodes =       FE_Nnodes(t)
  mesh_maxNips =         FE_Nips(g)
  mesh_maxNipNeighbors = FE_NipNeighbors(c)
  mesh_maxNcellnodes =   FE_Ncellnodes(g)
@@ -1268,13 +1259,13 @@ subroutine mesh_spectral_build_elements(fileUnit)
  integer(pInt) :: &
    e, i, &
    headerLength = 0_pInt, &
-   maxIntCount, &
+   maxDataPerLine, &
    homog, &
    elemType, &
    elemOffset
  integer(pInt),     dimension(:), allocatable :: &
    microstructures, &
-   mesh_microGlobal
+   microGlobal
  integer(pInt),     dimension(1,1) :: &
    dummySet = 0_pInt
  character(len=65536) :: &
@@ -1304,16 +1295,16 @@ subroutine mesh_spectral_build_elements(fileUnit)
    read(fileUnit,'(a65536)') line
  enddo
 
- maxIntCount = 0_pInt
+ maxDataPerLine = 0_pInt
  i = 1_pInt
 
  do while (i > 0_pInt)
    i = IO_countContinuousIntValues(fileUnit)
-   maxIntCount = max(maxIntCount, i)
+   maxDataPerLine = max(maxDataPerLine, i)                                                          ! found a longer line?
  enddo
- allocate (mesh_element    (4_pInt+mesh_maxNnodes,mesh_NcpElems), source = 0_pInt)
+ allocate(mesh_element    (4_pInt+8_pInt,mesh_NcpElems), source = 0_pInt)
- allocate (microstructures (1_pInt+maxIntCount),  source = 1_pInt)
+ allocate(microstructures (1_pInt+maxDataPerLine),  source = 1_pInt)                                ! prepare to receive counter and max data size
- allocate (mesh_microGlobal(mesh_NcpElemsGlobal), source = 1_pInt)
+ allocate(microGlobal     (mesh_NcpElemsGlobal), source = 1_pInt)
 
 !--------------------------------------------------------------------------------------------------
 ! read in microstructures
@@ -1324,10 +1315,10 @@ subroutine mesh_spectral_build_elements(fileUnit)
 
  e = 0_pInt
  do while (e < mesh_NcpElemsGlobal .and. microstructures(1) > 0_pInt)                               ! fill expected number of elements, stop at end of data (or blank line!)
-   microstructures = IO_continuousIntValues(fileUnit,maxIntCount,dummyName,dummySet,0_pInt)         ! get affected elements
+   microstructures = IO_continuousIntValues(fileUnit,maxDataPerLine,dummyName,dummySet,0_pInt)      ! get affected elements
    do i = 1_pInt,microstructures(1_pInt)
      e = e+1_pInt                                                                                   ! valid element entry
-     mesh_microGlobal(e) = microstructures(1_pInt+i)
+     microGlobal(e) = microstructures(1_pInt+i)
    enddo
  enddo
 
@@ -1336,10 +1327,10 @@ subroutine mesh_spectral_build_elements(fileUnit)
  e = 0_pInt
  do while (e < mesh_NcpElems)                                                                       ! fill expected number of elements, stop at end of data (or blank line!)
    e = e+1_pInt                                                                                     ! valid element entry
-   mesh_element( 1,e) = e                                                                           ! FE id
+   mesh_element( 1,e) = -1_pInt                                                                     ! DEPRECATED
    mesh_element( 2,e) = elemType                                                                    ! elem type
    mesh_element( 3,e) = homog                                                                       ! homogenization
-   mesh_element( 4,e) = mesh_microGlobal(e+elemOffset)                                              ! microstructure
+   mesh_element( 4,e) = microGlobal(e+elemOffset)                                                   ! microstructure
    mesh_element( 5,e) = e + (e-1_pInt)/grid(1) + &
                                      ((e-1_pInt)/(grid(1)*grid(2)))*(grid(1)+1_pInt)                ! base node
    mesh_element( 6,e) = mesh_element(5,e) + 1_pInt
@@ -1715,8 +1706,8 @@ subroutine mesh_marc_map_elementSets(fileUnit)
  character(len=300) :: line
  integer(pInt) :: elemSet = 0_pInt
 
- allocate (mesh_nameElemSet(mesh_NelemSets))                     ; mesh_nameElemSet = ''
+ allocate (mesh_nameElemSet(mesh_NelemSets)); mesh_nameElemSet = ''
- allocate (mesh_mapElemSet(1_pInt+mesh_maxNelemInSet,mesh_NelemSets)) ; mesh_mapElemSet = 0_pInt
+ allocate (mesh_mapElemSet(1_pInt+mesh_maxNelemInSet,mesh_NelemSets), source=0_pInt)
 
 610 FORMAT(A300)
 
@@ -1813,7 +1804,7 @@ subroutine mesh_marc_map_elements(fileUnit)
  integer(pInt), dimension (1_pInt+mesh_NcpElems) :: contInts
  integer(pInt) :: i,cpElem = 0_pInt
 
- allocate (mesh_mapFEtoCPelem(2,mesh_NcpElems)) ; mesh_mapFEtoCPelem = 0_pInt
+ allocate (mesh_mapFEtoCPelem(2,mesh_NcpElems), source = 0_pInt)
 
 610 FORMAT(A300)
 
@@ -1883,7 +1874,7 @@ subroutine mesh_marc_map_nodes(fileUnit)
  integer(pInt), dimension (mesh_Nnodes) :: node_count
  integer(pInt) :: i
 
- allocate (mesh_mapFEtoCPnode(2_pInt,mesh_Nnodes)) ; mesh_mapFEtoCPnode = 0_pInt
+ allocate (mesh_mapFEtoCPnode(2_pInt,mesh_Nnodes),source=0_pInt)
 
 610 FORMAT(A300)
 
@@ -1930,8 +1921,8 @@ subroutine mesh_marc_build_nodes(fileUnit)
  character(len=300) :: line
  integer(pInt) :: i,j,m
 
- allocate ( mesh_node0 (3,mesh_Nnodes) ); mesh_node0 = 0.0_pReal
+ allocate ( mesh_node0 (3,mesh_Nnodes), source=0.0_pReal)
- allocate ( mesh_node  (3,mesh_Nnodes) ); mesh_node  = 0.0_pReal
+ allocate ( mesh_node  (3,mesh_Nnodes), source=0.0_pReal)
 
 610 FORMAT(A300)
 
@@ -2023,7 +2014,8 @@ subroutine mesh_marc_build_elements(fileUnit)
                  IO_skipChunks, &
                  IO_stringPos, &
                  IO_intValue, &
-                 IO_continuousIntValues
+                 IO_continuousIntValues, &
+                 IO_error
 
  implicit none
  integer(pInt), intent(in) :: fileUnit
@@ -2034,7 +2026,8 @@ subroutine mesh_marc_build_elements(fileUnit)
  integer(pInt), dimension(1_pInt+mesh_NcpElems) :: contInts
  integer(pInt) :: i,j,t,sv,myVal,e,nNodesAlreadyRead
 
- allocate (mesh_element(4_pInt+mesh_maxNnodes,mesh_NcpElems)) ; mesh_element = 0_pInt
+ allocate(mesh_element(4_pInt+mesh_maxNnodes,mesh_NcpElems), source=0_pInt)
+ mesh_elemType = -1_pInt
 
 610 FORMAT(A300)
 
@@ -2049,8 +2042,11 @@ subroutine mesh_marc_build_elements(fileUnit)
        chunkPos = IO_stringPos(line)
        e = mesh_FEasCP('elem',IO_intValue(line,chunkPos,1_pInt))
        if (e /= 0_pInt) then                                                                        ! disregard non CP elems
-         mesh_element(1,e) = IO_IntValue (line,chunkPos,1_pInt)                                        ! FE id
+         mesh_element(1,e) = -1_pInt                                                                ! DEPRECATED
          t = FE_mapElemtype(IO_StringValue(line,chunkPos,2_pInt))                                   ! elem type
+         if (mesh_elemType /= t .and. mesh_elemType /= -1_pInt) &
+           call IO_error(191,el=t,ip=mesh_elemType)
+         mesh_elemType = t
          mesh_element(2,e) = t
          nNodesAlreadyRead = 0_pInt
          do j = 1_pInt,chunkPos(1)-2_pInt
@@ -2280,8 +2276,8 @@ subroutine mesh_abaqus_map_elementSets(fileUnit)
  integer(pInt) :: elemSet = 0_pInt,i
  logical :: inPart = .false.
 
- allocate (mesh_nameElemSet(mesh_NelemSets))                          ; mesh_nameElemSet = ''
+ allocate (mesh_nameElemSet(mesh_NelemSets)); mesh_nameElemSet = ''
- allocate (mesh_mapElemSet(1_pInt+mesh_maxNelemInSet,mesh_NelemSets)) ; mesh_mapElemSet  = 0_pInt
+ allocate (mesh_mapElemSet(1_pInt+mesh_maxNelemInSet,mesh_NelemSets),source=0_pInt)
 
 610 FORMAT(A300)
 
@@ -2332,8 +2328,8 @@ subroutine mesh_abaqus_map_materials(fileUnit)
  logical :: inPart = .false.
  character(len=64) :: elemSetName,materialName
 
- allocate (mesh_nameMaterial(mesh_Nmaterials)) ; mesh_nameMaterial = ''
+ allocate (mesh_nameMaterial(mesh_Nmaterials)); mesh_nameMaterial = ''
- allocate (mesh_mapMaterial(mesh_Nmaterials)) ;  mesh_mapMaterial = ''
+ allocate (mesh_mapMaterial(mesh_Nmaterials));  mesh_mapMaterial = ''
 
 610 FORMAT(A300)
 
@@ -2450,7 +2446,7 @@ subroutine mesh_abaqus_map_elements(fileUnit)
  logical :: materialFound = .false.
  character (len=64) materialName,elemSetName                                                        ! why limited to 64? ABAQUS?
 
- allocate (mesh_mapFEtoCPelem(2,mesh_NcpElems)) ; mesh_mapFEtoCPelem = 0_pInt
+ allocate (mesh_mapFEtoCPelem(2,mesh_NcpElems), source = 0_pInt)
 
 610 FORMAT(A300)
 
@@ -2513,7 +2509,7 @@ subroutine mesh_abaqus_map_nodes(fileUnit)
  integer(pInt) :: i,c,cpNode = 0_pInt
  logical :: inPart = .false.
 
- allocate (mesh_mapFEtoCPnode(2_pInt,mesh_Nnodes)) ; mesh_mapFEtoCPnode = 0_pInt
+ allocate (mesh_mapFEtoCPnode(2_pInt,mesh_Nnodes), source=0_pInt)
 
 610 FORMAT(A300)
 
@@ -2575,8 +2571,8 @@ subroutine mesh_abaqus_build_nodes(fileUnit)
  integer(pInt) :: i,j,m,c
  logical :: inPart
 
- allocate ( mesh_node0 (3,mesh_Nnodes) ); mesh_node0 = 0.0_pReal
+ allocate ( mesh_node0 (3,mesh_Nnodes), source=0.0_pReal)
- allocate ( mesh_node  (3,mesh_Nnodes) ); mesh_node  = 0.0_pReal
+ allocate ( mesh_node  (3,mesh_Nnodes), source=0.0_pReal)
 
 610 FORMAT(A300)
 
@@ -2688,8 +2684,8 @@ subroutine mesh_abaqus_build_elements(fileUnit)
                  IO_intValue, &
                  IO_extractValue, &
                  IO_floatValue, &
-                 IO_error, &
+                 IO_countDataLines, &
-                 IO_countDataLines
+                 IO_error
 
  implicit none
  integer(pInt), intent(in) :: fileUnit
@@ -2701,7 +2697,8 @@ subroutine mesh_abaqus_build_elements(fileUnit)
  character (len=64) :: materialName,elemSetName
  character(len=300) :: line
 
- allocate (mesh_element (4_pInt+mesh_maxNnodes,mesh_NcpElems)) ; mesh_element = 0_pInt
+ allocate(mesh_element (4_pInt+mesh_maxNnodes,mesh_NcpElems), source=0_pInt)
+ mesh_elemType = -1_pInt
 
 610 FORMAT(A300)
 
@@ -2730,7 +2727,10 @@ subroutine mesh_abaqus_build_elements(fileUnit)
        chunkPos = IO_stringPos(line)                                                                ! limit to 64 nodes max
        e = mesh_FEasCP('elem',IO_intValue(line,chunkPos,1_pInt))
        if (e /= 0_pInt) then                                                                        ! disregard non CP elems
-         mesh_element(1,e) = IO_intValue(line,chunkPos,1_pInt)                                        ! FE id
+         mesh_element(1,e) = -1_pInt                                                                ! DEPRECATED
+         if (mesh_elemType /= t .and. mesh_elemType /= -1_pInt) &
+           call IO_error(191,el=t,ip=mesh_elemType)
+         mesh_elemType = t
          mesh_element(2,e) = t                                                                     ! elem type
          nNodesAlreadyRead = 0_pInt
          do j = 1_pInt,chunkPos(1)-1_pInt
@@ -3010,7 +3010,7 @@ subroutine mesh_build_sharedElems
                  myDim, &                                                                            ! dimension index
                  nodeTwin                                                                            ! node twin in the specified dimension
  integer(pInt), dimension (mesh_Nnodes) :: node_count
- integer(pInt), dimension (:), allocatable :: node_seen
+ integer(pInt), dimension(:), allocatable :: node_seen
 
  allocate(node_seen(maxval(FE_NmatchingNodes)))
 
@@ -3035,8 +3035,7 @@ subroutine mesh_build_sharedElems
 
  mesh_maxNsharedElems = int(maxval(node_count),pInt)                                                 ! most shared node
 
- allocate(mesh_sharedElem(1+mesh_maxNsharedElems,mesh_Nnodes))
+ allocate(mesh_sharedElem(1+mesh_maxNsharedElems,mesh_Nnodes),source=0_pInt)
- mesh_sharedElem = 0_pInt
 
  do e = 1_pInt,mesh_NcpElems
    g = FE_geomtype(mesh_element(2,e))                                                                ! get elemGeomType
@@ -3258,7 +3257,7 @@ subroutine mesh_tell_statistics
  if (mesh_maxValStateVar(1) < 1_pInt) call IO_error(error_ID=170_pInt)                              ! no homogenization specified
  if (mesh_maxValStateVar(2) < 1_pInt) call IO_error(error_ID=180_pInt)                              ! no microstructure specified
 
- allocate (mesh_HomogMicro(mesh_maxValStateVar(1),mesh_maxValStateVar(2))); mesh_HomogMicro = 0_pInt
+ allocate (mesh_HomogMicro(mesh_maxValStateVar(1),mesh_maxValStateVar(2)),source = 0_pInt)
  do e = 1_pInt,mesh_NcpElems
    if (mesh_element(3,e) < 1_pInt) call IO_error(error_ID=170_pInt,el=e)                             ! no homogenization specified
    if (mesh_element(4,e) < 1_pInt) call IO_error(error_ID=180_pInt,el=e)                             ! no microstructure specified
@@ -3268,13 +3267,8 @@ subroutine mesh_tell_statistics
 !$OMP CRITICAL (write2out)
   if (iand(myDebug,debug_levelBasic) /= 0_pInt) then
     write(6,'(/,a,/)') ' Input Parser: STATISTICS'
-    write(6,*) mesh_Nelems,           ' : total number of elements in mesh'
     write(6,*) mesh_NcpElems,         ' : total number of CP elements in mesh'
     write(6,*) mesh_Nnodes,           ' : total number of nodes in mesh'
-    write(6,*) mesh_maxNnodes,        ' : max number of nodes in any CP element'
-    write(6,*) mesh_maxNips,          ' : max number of IPs in any CP element'
-    write(6,*) mesh_maxNipNeighbors,  ' : max number of IP neighbors in any CP element'
-    write(6,*) mesh_maxNsharedElems,  ' : max number of CP elements sharing a node'
     write(6,'(/,a,/)') ' Input Parser: HOMOGENIZATION/MICROSTRUCTURE'
     write(6,*) mesh_maxValStateVar(1), ' : maximum homogenization index'
     write(6,*) mesh_maxValStateVar(2), ' : maximum microstructure index'
@@ -3527,11 +3521,11 @@ subroutine mesh_build_FEdata
 
  implicit none
  integer(pInt) :: me
- allocate(FE_nodesAtIP(FE_maxmaxNnodesAtIP,FE_maxNips,FE_Ngeomtypes)); FE_nodesAtIP = 0_pInt
+ allocate(FE_nodesAtIP(FE_maxmaxNnodesAtIP,FE_maxNips,FE_Ngeomtypes), source=0_pInt)
- allocate(FE_ipNeighbor(FE_maxNipNeighbors,FE_maxNips,FE_Ngeomtypes)); FE_ipNeighbor = 0_pInt
+ allocate(FE_ipNeighbor(FE_maxNipNeighbors,FE_maxNips,FE_Ngeomtypes), source=0_pInt)
- allocate(FE_cell(FE_maxNcellnodesPerCell,FE_maxNips,FE_Ngeomtypes)); FE_cell = 0_pInt
+ allocate(FE_cell(FE_maxNcellnodesPerCell,FE_maxNips,FE_Ngeomtypes),  source=0_pInt)
- allocate(FE_cellnodeParentnodeWeights(FE_maxNnodes,FE_maxNcellnodes,FE_Nelemtypes)); FE_cellnodeParentnodeWeights = 0.0_pReal
+ allocate(FE_cellnodeParentnodeWeights(FE_maxNnodes,FE_maxNcellnodes,FE_Nelemtypes), source=0.0_pReal)
- allocate(FE_cellface(FE_maxNcellnodesPerCellface,FE_maxNcellfaces,FE_Ncelltypes)); FE_cellface = 0_pInt
+ allocate(FE_cellface(FE_maxNcellnodesPerCellface,FE_maxNcellfaces,FE_Ncelltypes),  source=0_pInt)
 
 
  !*** fill FE_nodesAtIP with data ***

src/meshFEM.f90

@@ -8,30 +8,38 @@
 !> results
 !--------------------------------------------------------------------------------------------------
 module mesh     
+#include <petsc/finclude/petscdmplex.h>
 #include <petsc/finclude/petscis.h>
 #include <petsc/finclude/petscdmda.h>
  use prec, only: pReal, pInt
 
+use PETScdmplex
 use PETScdmda
 use PETScis
 
  implicit none
  private
+ integer(pInt), public, parameter :: &
+   mesh_ElemType=1_pInt                                                                             !< Element type of the mesh (only support homogeneous meshes)
 
  integer(pInt), public, protected :: &
    mesh_Nboundaries, &
    mesh_NcpElems, &                                                                                 !< total number of CP elements in mesh
    mesh_NcpElemsGlobal, &
    mesh_Nnodes, &                                                                                   !< total number of nodes in mesh
-   mesh_maxNnodes, &                                                                                !< max number of nodes in any CP element
+   mesh_NipsPerElem, &                                                                              !< number of IPs in per element
-   mesh_maxNips, &                                                                                  !< max number of IPs in any CP element
+   mesh_maxNipNeighbors
-   mesh_maxNipNeighbors, &
+!!!! BEGIN DEPRECATED !!!!!
-   mesh_Nelems                                                                                      !< total number of elements in mesh
+ integer(pInt), public, protected :: &
+   mesh_maxNips                                                                                     !< max number of IPs in any CP element
+!!!! BEGIN DEPRECATED !!!!!
 
- real(pReal), public, protected :: charLength
+ integer(pInt), dimension(:), allocatable, public, protected :: &
+   mesh_homogenizationAt, &                                                                         !< homogenization ID of each element
+   mesh_microstructureAt                                                                            !< microstructure ID of each element
  
  integer(pInt), dimension(:,:), allocatable, public, protected :: &
-   mesh_element                                                                                     !< FEid, type(internal representation), material, texture, node indices as CP IDs
+   mesh_element !DEPRECATED
 
  real(pReal), dimension(:,:), allocatable, public :: &
    mesh_node                                                                                        !< node x,y,z coordinates (after deformation! ONLY FOR MARC!!!)
@@ -56,30 +64,20 @@ use PETScis
 
  DM, public :: geomMesh
  
- integer(pInt), dimension(:), allocatable, public, protected :: &
+ PetscInt, dimension(:), allocatable, public, protected :: &
    mesh_boundaries
 
                       
- integer(pInt), parameter, public :: &
+ integer(pInt), dimension(1_pInt), parameter, public :: FE_geomtype = &                      !< geometry type of particular element type
-   FE_Nelemtypes =  1_pInt, &
-   FE_Ngeomtypes =  1_pInt, &
-   FE_Ncelltypes =  1_pInt, &
-   FE_maxNnodes  =  1_pInt, &
-   FE_maxNips    = 14_pInt
-                      
- integer(pInt), dimension(FE_Nelemtypes), parameter, public :: FE_geomtype = &                      !< geometry type of particular element type
  int([1],pInt)
 
- integer(pInt), dimension(FE_Ngeomtypes), parameter, public  :: FE_celltype = &                     !< cell type that is used by each geometry type
+ integer(pInt), dimension(1_pInt), parameter, public  :: FE_celltype = &                     !< cell type that is used by each geometry type
  int([1],pInt)
 
- integer(pInt), dimension(FE_Nelemtypes), parameter, public :: FE_Nnodes = &                        !< number of nodes that constitute a specific type of element
+ integer(pInt), dimension(1_pInt),            public :: FE_Nips = &                          !< number of IPs in a specific type of element
  int([0],pInt)
 
- integer(pInt), dimension(FE_Ngeomtypes),            public :: FE_Nips = &                          !< number of IPs in a specific type of element
+ integer(pInt), dimension(1_pInt), parameter, public :: FE_NipNeighbors = &                  !< number of ip neighbors / cell faces in a specific cell type
- int([0],pInt)
-
- integer(pInt), dimension(FE_Ncelltypes), parameter, public :: FE_NipNeighbors = &                  !< number of ip neighbors / cell faces in a specific cell type
  int([6],pInt)
 
 
@@ -89,15 +87,6 @@ use PETScis
    mesh_FEM_build_ipCoordinates, &
    mesh_cellCenterCoordinates
 
- external :: &
-   DMPlexCreateFromFile, &
-   DMPlexDistribute, &
-   DMPlexCopyCoordinates, &
-   DMGetStratumSize, &
-   DMPlexGetHeightStratum, &
-   DMPlexGetLabelValue, &
-   DMPlexSetLabelValue
-   
 contains
 
 
@@ -105,7 +94,7 @@ contains
 !> @brief initializes the mesh by calling all necessary private routines the mesh module
 !! Order and routines strongly depend on type of solver
 !--------------------------------------------------------------------------------------------------
-subroutine mesh_init(ip,el)
+subroutine mesh_init()
  use DAMASK_interface
  use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
  use IO, only: &
@@ -127,15 +116,13 @@ subroutine mesh_init(ip,el)
    worldsize
  use FEsolving, only: &
    FEsolving_execElem, &
-   FEsolving_execIP, &
+   FEsolving_execIP
-   calcMode
  use FEM_Zoo, only: &
    FEM_Zoo_nQuadrature, &
    FEM_Zoo_QuadraturePoints
  
  implicit none
  integer(pInt), parameter :: FILEUNIT = 222_pInt
- integer(pInt), intent(in) :: el, ip
  integer(pInt) :: j
  integer(pInt), allocatable, dimension(:) :: chunkPos
  integer :: dimPlex
@@ -154,14 +141,19 @@ subroutine mesh_init(ip,el)
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
 
+ ! read in file
  call DMPlexCreateFromFile(PETSC_COMM_WORLD,geometryFile,PETSC_TRUE,globalMesh,ierr)
  CHKERRQ(ierr)
+ ! get spatial dimension (2 or 3?)
  call DMGetDimension(globalMesh,dimPlex,ierr)
  CHKERRQ(ierr)
+ write(6,*) 'dimension',dimPlex;flush(6)
  call DMGetStratumSize(globalMesh,'depth',dimPlex,mesh_NcpElemsGlobal,ierr)
  CHKERRQ(ierr)
+ ! get number of IDs in face sets (for boundary conditions?)
  call DMGetLabelSize(globalMesh,'Face Sets',mesh_Nboundaries,ierr)
  CHKERRQ(ierr)
+ write(6,*) 'number of "Face Sets"',mesh_Nboundaries;flush(6)
  call MPI_Bcast(mesh_Nboundaries,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr)
  call MPI_Bcast(mesh_NcpElemsGlobal,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr)
  call MPI_Bcast(dimPlex,1,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr)
@@ -178,6 +170,8 @@ subroutine mesh_init(ip,el)
  if (nFaceSets > 0) call ISRestoreIndicesF90(faceSetIS,pFaceSets,ierr)
  call MPI_Bcast(mesh_boundaries,mesh_Nboundaries,MPI_INTEGER,0,PETSC_COMM_WORLD,ierr)
 
+ ! this read in function should ignore C and C++ style comments
+ ! it is used for BC only?
  if (worldrank == 0) then
    j = 0
    flag = .false.
@@ -186,7 +180,7 @@ subroutine mesh_init(ip,el)
      read(FILEUNIT,'(a512)') line
      if (trim(line) == IO_EOF) exit                                                                    ! skip empty lines
      if (trim(line) == '$Elements') then
-       read(FILEUNIT,'(a512)') line
+       read(FILEUNIT,'(a512)') line ! number of elements (ignore)
        read(FILEUNIT,'(a512)') line 
        flag = .true.  
      endif
@@ -212,29 +206,25 @@ subroutine mesh_init(ip,el)
  endif  
  call DMDestroy(globalMesh,ierr); CHKERRQ(ierr)
  
- call DMGetStratumSize(geomMesh,'depth',dimPlex,mesh_Nelems,ierr)
+ call DMGetStratumSize(geomMesh,'depth',dimPlex,mesh_NcpElems,ierr)
  CHKERRQ(ierr)
  call DMGetStratumSize(geomMesh,'depth',0,mesh_Nnodes,ierr)
  CHKERRQ(ierr)
- mesh_NcpElems = mesh_Nelems
 
  FE_Nips(FE_geomtype(1_pInt)) = FEM_Zoo_nQuadrature(dimPlex,integrationOrder)
- mesh_maxNnodes = FE_Nnodes(1_pInt)
  mesh_maxNips = FE_Nips(1_pInt)
  call mesh_FEM_build_ipCoordinates(dimPlex,FEM_Zoo_QuadraturePoints(dimPlex,integrationOrder)%p)
  call mesh_FEM_build_ipVolumes(dimPlex)
  
- allocate (mesh_element (4_pInt+mesh_maxNnodes,mesh_NcpElems)); mesh_element = 0_pInt
+ allocate (mesh_element (4_pInt,mesh_NcpElems)); mesh_element = 0_pInt
  do j = 1, mesh_NcpElems
-   mesh_element( 1,j) = j
+   mesh_element( 1,j) = -1_pInt                                                                     ! DEPRECATED
-   mesh_element( 2,j) = 1_pInt                                                                      ! elem type
+   mesh_element( 2,j) = mesh_elemType                                                               ! elem type
    mesh_element( 3,j) = 1_pInt                                                                      ! homogenization
    call DMGetLabelValue(geomMesh,'material',j-1,mesh_element(4,j),ierr)
    CHKERRQ(ierr)
  end do 
 
- if (usePingPong .and. (mesh_Nelems /= mesh_NcpElems)) &
-   call IO_error(600_pInt)                                                                          ! ping-pong must be disabled when having non-DAMASK elements
  if (debug_e < 1 .or. debug_e > mesh_NcpElems) &
    call IO_error(602_pInt,ext_msg='element')                                                        ! selected element does not exist
  if (debug_i < 1 .or. debug_i > FE_Nips(FE_geomtype(mesh_element(2_pInt,debug_e)))) &
@@ -245,10 +235,14 @@ subroutine mesh_init(ip,el)
  allocate(FEsolving_execIP(2_pInt,mesh_NcpElems)); FEsolving_execIP = 1_pInt                        ! parallel loop bounds set to comprise from first IP...
  forall (j = 1_pInt:mesh_NcpElems) FEsolving_execIP(2,j) = FE_Nips(FE_geomtype(mesh_element(2,j)))  ! ...up to own IP count for each element
  
- if (allocated(calcMode)) deallocate(calcMode)
+!!!! COMPATIBILITY HACK !!!!
- allocate(calcMode(mesh_maxNips,mesh_NcpElems))
+! for a homogeneous mesh, all elements have the same number of IPs and and cell nodes.
- calcMode = .false.                                                                                 ! pretend to have collected what first call is asking (F = I)
+! hence, xxPerElem instead of maxXX
- calcMode(ip,el) = .true.                                                                           ! first ip,el needs to be already pingponged to "calc"
+ mesh_NipsPerElem      = mesh_maxNips
+! better name
+ mesh_homogenizationAt = mesh_element(3,:)
+ mesh_microstructureAt = mesh_element(4,:)
+!!!!!!!!!!!!!!!!!!!!!!!!
 
 end subroutine mesh_init
 

src/numerics.f90

@@ -26,9 +26,8 @@ module numerics
    worldsize                  =  0_pInt                                                             !< MPI worldsize (/=0 for MPI simulations only)
  integer(4), protected, public :: &
    DAMASK_NumThreadsInt       =  0                                                                  !< value stored in environment variable DAMASK_NUM_THREADS, set to zero if no OpenMP directive
- integer(pInt), public :: &
+ !< ToDo: numerics_integrator is an array for historical reasons, only element 1 is used!
-   numerics_integrationMode   =  0_pInt                                                             !< integrationMode 1 = central solution; integrationMode 2 = perturbation, Default 0: undefined, is not read from file
+ integer(pInt), dimension(2), protected, public :: &
- integer(pInt), dimension(2) , protected, public :: &
    numerics_integrator        =  1_pInt                                                             !< method used for state integration (central & perturbed state), Default 1: fix-point iteration for both states
  real(pReal), protected, public :: &
    relevantStrain             =  1.0e-7_pReal, &                                                    !< strain increment considered significant (used by crystallite to determine whether strain inc is considered significant)
@@ -128,12 +127,7 @@ module numerics
 #ifdef FEM
  integer(pInt), protected, public :: &
    integrationOrder           =  2_pInt, &                                                          !< order of quadrature rule required
-   structOrder                =  2_pInt, &                                                          !< order of displacement shape functions
+   structOrder                =  2_pInt                                                             !< order of displacement shape functions
-   thermalOrder               =  2_pInt, &                                                          !< order of temperature field shape functions
-   damageOrder                =  2_pInt, &                                                          !< order of damage field shape functions
-   vacancyfluxOrder           =  2_pInt, &                                                          !< order of vacancy concentration and chemical potential field shape functions
-   porosityOrder              =  2_pInt, &                                                          !< order of porosity field shape functions
-   hydrogenfluxOrder          =  2_pInt                                                             !< order of hydrogen concentration and chemical potential field shape functions  
  logical, protected, public :: & 
    BBarStabilisation          = .false.                                                  
  character(len=4096), protected, public :: &
@@ -147,40 +141,7 @@ module numerics
                              &-mech_pc_type ml &
                              &-mech_mg_levels_ksp_type chebyshev &
                              &-mech_mg_levels_pc_type sor &
-                             &-mech_pc_ml_nullspace user &
+                             &-mech_pc_ml_nullspace user ',&
-                             &-damage_snes_type vinewtonrsls &
-                             &-damage_snes_atol 1e-8 &
-                             &-damage_ksp_type preonly &
-                             &-damage_ksp_max_it 25 &
-                             &-damage_pc_type cholesky &
-                             &-damage_pc_factor_mat_solver_package mumps &
-                             &-thermal_snes_type newtonls &
-                             &-thermal_snes_linesearch_type cp &
-                             &-thermal_ksp_type fgmres &
-                             &-thermal_ksp_max_it 25 &
-                             &-thermal_snes_atol 1e-3 &
-                             &-thermal_pc_type hypre &
-                             &-vacancy_snes_type newtonls &
-                             &-vacancy_snes_linesearch_type cp &
-                             &-vacancy_snes_atol 1e-9 &
-                             &-vacancy_ksp_type fgmres &
-                             &-vacancy_ksp_max_it 25 &
-                             &-vacancy_pc_type ml &
-                             &-vacancy_mg_levels_ksp_type chebyshev &
-                             &-vacancy_mg_levels_pc_type sor &
-                             &-porosity_snes_type newtonls &
-                             &-porosity_snes_atol 1e-8 &
-                             &-porosity_ksp_type fgmres &
-                             &-porosity_ksp_max_it 25 &
-                             &-porosity_pc_type hypre &
-                             &-hydrogen_snes_type newtonls &
-                             &-hydrogen_snes_linesearch_type cp &
-                             &-hydrogen_snes_atol 1e-9 &
-                             &-hydrogen_ksp_type fgmres &
-                             &-hydrogen_ksp_max_it 25 &
-                             &-hydrogen_pc_type ml &
-                             &-hydrogen_mg_levels_ksp_type chebyshev &
-                             &-hydrogen_mg_levels_pc_type sor ', &
    petsc_options           = ''
 #endif
 
@@ -231,8 +192,6 @@ subroutine numerics_init
    tag ,&
    line
 !$ character(len=6) DAMASK_NumThreadsString                                                         ! environment variable DAMASK_NUM_THREADS
- external :: &
-   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
 
 #ifdef PETSc
  call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr)
@@ -314,9 +273,7 @@ subroutine numerics_init
        case ('atol_crystallitestress')
          aTol_crystalliteStress = IO_floatValue(line,chunkPos,2_pInt)
        case ('integrator')
-         numerics_integrator(1) = IO_intValue(line,chunkPos,2_pInt)
+         numerics_integrator = IO_intValue(line,chunkPos,2_pInt)
-       case ('integratorstiffness')
-         numerics_integrator(2) = IO_intValue(line,chunkPos,2_pInt)
        case ('usepingpong')
          usepingpong = IO_intValue(line,chunkPos,2_pInt) > 0_pInt
        case ('timesyncing')
@@ -461,16 +418,6 @@ subroutine numerics_init
          integrationorder = IO_intValue(line,chunkPos,2_pInt)
        case ('structorder')
          structorder = IO_intValue(line,chunkPos,2_pInt)
-       case ('thermalorder')
-         thermalorder = IO_intValue(line,chunkPos,2_pInt)
-       case ('damageorder')
-         damageorder = IO_intValue(line,chunkPos,2_pInt)
-       case ('vacancyfluxorder')
-         vacancyfluxOrder = IO_intValue(line,chunkPos,2_pInt)
-       case ('porosityorder')
-         porosityOrder = IO_intValue(line,chunkPos,2_pInt)
-       case ('hydrogenfluxorder')
-         hydrogenfluxOrder = IO_intValue(line,chunkPos,2_pInt)
        case ('petsc_options')
          petsc_options = trim(line(chunkPos(4):))
        case ('bbarstabilisation')
@@ -482,7 +429,7 @@ subroutine numerics_init
 #endif
        case default                                                                                ! found unknown keyword
          call IO_error(300_pInt,ext_msg=tag)
-     endselect
+     end select
    enddo
    close(FILEUNIT)
 
@@ -555,7 +502,7 @@ subroutine numerics_init
 
 !--------------------------------------------------------------------------------------------------
 ! Random seeding parameter
- write(6,'(a24,1x,i16,/)')    ' random_seed:            ',randomSeed
+ write(6,'(a16,1x,i16,/)')    ' random_seed:    ',randomSeed
  if (randomSeed <= 0_pInt) &
    write(6,'(a,/)')           ' random seed will be generated!'
 
@@ -623,11 +570,6 @@ subroutine numerics_init
 #ifdef FEM
  write(6,'(a24,1x,i8)')      ' integrationOrder:       ',integrationOrder
  write(6,'(a24,1x,i8)')      ' structOrder:            ',structOrder
- write(6,'(a24,1x,i8)')      ' thermalOrder:           ',thermalOrder
- write(6,'(a24,1x,i8)')      ' damageOrder:            ',damageOrder
- write(6,'(a24,1x,i8)')      ' vacancyfluxOrder:       ',vacancyfluxOrder
- write(6,'(a24,1x,i8)')      ' porosityOrder:          ',porosityOrder 
- write(6,'(a24,1x,i8)')      ' hydrogenfluxOrder:      ',hydrogenfluxOrder
  write(6,'(a24,1x,a)')       ' PETSc_options:          ',trim(petsc_defaultOptions)//' '//trim(petsc_options)
  write(6,'(a24,1x,L8)')      ' B-Bar stabilisation:    ',BBarStabilisation
 #endif

src/plastic_nonlocal.f90

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

src/prec.f90

@@ -87,16 +87,6 @@ module prec
    integer(pInt), pointer, dimension(:,:,:) :: p
  end type 
 
-#ifdef FEM
- type, public :: tOutputData
-   integer(pInt) :: &
-     sizeIpCells = 0_pInt , &
-     sizeResults = 0_pInt
-   real(pReal), allocatable, dimension(:,:) :: &
-     output                                                                                         !< output data
- end type 
-#endif
-
  public :: &
    prec_init, &
    dEq, &

src/quit.f90

@@ -0,0 +1,44 @@
+!--------------------------------------------------------------------------------------------------
+!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
+!> @brief quit subroutine
+!> @details exits the program and reports current time and duration. Exit code 0 signals
+!> everything is fine. Exit code 1 signals an error, message according to IO_error. Exit code
+!> 2 signals no severe problems, but some increments did not converge
+!--------------------------------------------------------------------------------------------------
+subroutine quit(stop_id)
+#include <petsc/finclude/petscsys.h>
+#ifdef _OPENMP
+ use MPI, only: &
+   MPI_finalize
+#endif
+ use prec, only: &
+   pInt
+ use PetscSys
+
+ implicit none
+ integer(pInt), intent(in) :: stop_id
+ integer, dimension(8) :: dateAndTime                                                               ! type default integer
+ integer(pInt) :: error = 0_pInt
+ PetscErrorCode :: ierr = 0
+ 
+ call PETScFinalize(ierr)
+ CHKERRQ(ierr)
+#ifdef _OPENMP
+ call MPI_finalize(error)
+ if (error /= 0) write(6,'(a)') ' Error in MPI_finalize'
+#endif
+ 
+ call date_and_time(values = dateAndTime)
+ write(6,'(/,a)') 'DAMASK terminated on:'
+ write(6,'(a,2(i2.2,a),i4.4)') 'Date:               ',dateAndTime(3),'/',&
+                                                      dateAndTime(2),'/',&
+                                                      dateAndTime(1)
+ write(6,'(a,2(i2.2,a),i2.2)') 'Time:               ',dateAndTime(5),':',&
+                                                      dateAndTime(6),':',&
+                                                      dateAndTime(7)
+
+ if (stop_id == 0_pInt .and. ierr == 0_pInt .and. error == 0_pInt) stop 0                           ! normal termination
+ if (stop_id == 2_pInt .and. ierr == 0_pInt .and. error == 0_pInt) stop 2                           ! not all incs converged
+ stop 1                                                                                             ! error (message from IO_error)
+
+end subroutine quit

src/spectral_damage.f90

@@ -50,8 +50,6 @@ module spectral_damage
    spectral_damage_init, &
    spectral_damage_solution, &
    spectral_damage_forward
- external :: &
-   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
 
 contains
 
@@ -85,11 +83,6 @@ subroutine spectral_damage_init()
  Vec :: uBound, lBound
  PetscErrorCode :: ierr
  character(len=100) :: snes_type
- external :: &
-   SNESSetOptionsPrefix, &
-   SNESGetType, &
-   DMDAGetCorners, &
-   DMDASNESSetFunctionLocal
 
  write(6,'(/,a)') ' <<<+-  spectral_damage init  -+>>>'
  write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, volume in press, '
@@ -194,11 +187,6 @@ type(tSolutionState) function spectral_damage_solution(timeinc,timeinc_old,loadC
  PetscErrorCode :: ierr   
  SNESConvergedReason :: reason
 
- external :: &
-   VecMin, &
-   VecMax, &
-   SNESSolve
-
  spectral_damage_solution%converged =.false.
  
 !--------------------------------------------------------------------------------------------------

src/spectral_mech_Basic.f90

@@ -66,8 +66,6 @@ module spectral_mech_basic
    basic_init, &
    basic_solution, &
    basic_forward
- external :: &
-   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
 
 contains
 
@@ -119,11 +117,6 @@ subroutine basic_init
  integer(pInt) :: proc
  character(len=1024) :: rankStr
  
- external :: &
-   SNESSetOptionsPrefix, &
-   SNESSetConvergenceTest, &
-   DMDASNESSetFunctionLocal
-   
  write(6,'(/,a)') ' <<<+-  DAMASK_spectral_solverBasic init  -+>>>'
  write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity, 66:31–45, 2015'
  write(6,'(a,/)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
@@ -246,9 +239,6 @@ type(tSolutionState) function basic_solution(incInfoIn,timeinc,timeinc_old,stres
  PetscErrorCode :: ierr   
  SNESConvergedReason :: reason
 
- external :: &
-   SNESsolve
-
  incInfo = incInfoIn
 
 !--------------------------------------------------------------------------------------------------

src/spectral_mech_Polarisation.f90

@@ -73,8 +73,6 @@ module spectral_mech_Polarisation
    Polarisation_init, &
    Polarisation_solution, &
    Polarisation_forward
- external :: &
-   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
 
 contains
 
@@ -130,11 +128,6 @@ subroutine Polarisation_init
  integer(pInt) :: proc
  character(len=1024) :: rankStr
  
- external :: &
-   SNESSetOptionsPrefix, &
-   SNESSetConvergenceTest, &
-   DMDASNESsetFunctionLocal
-   
  write(6,'(/,a)') ' <<<+-  DAMASK_spectral_solverPolarisation init  -+>>>'
  write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity, 66:31–45, 2015'
  write(6,'(a,/)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
@@ -272,9 +265,6 @@ type(tSolutionState) function Polarisation_solution(incInfoIn,timeinc,timeinc_ol
  PetscErrorCode :: ierr   
  SNESConvergedReason :: reason
 
- external :: &
-   SNESSolve
-
  incInfo = incInfoIn
 
 !--------------------------------------------------------------------------------------------------

src/spectral_thermal.f90

@@ -50,8 +50,6 @@ module spectral_thermal
    spectral_thermal_init, &
    spectral_thermal_solution, &
    spectral_thermal_forward
- external :: &
-   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
 
 contains
 
@@ -88,11 +86,6 @@ subroutine spectral_thermal_init
  PetscScalar,  dimension(:,:,:), pointer     :: x_scal
  PetscErrorCode :: ierr
 
- external :: &
-   SNESsetOptionsPrefix, &
-   DMDAgetCorners, &
-   DMDASNESsetFunctionLocal
-   
  write(6,'(/,a)') ' <<<+-  spectral_thermal init  -+>>>'
  write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, volume in press,'
  write(6,'(/,a)') ' chapter Spectral Solvers for Crystal Plasticity and Multi-Physics Simulations. Springer, 2018'
@@ -196,11 +189,6 @@ type(tSolutionState) function spectral_thermal_solution(timeinc,timeinc_old,load
  PetscErrorCode :: ierr   
  SNESConvergedReason :: reason
 
- external :: &
-   VecMin, &
-   VecMax, &
-   SNESSolve
-
  spectral_thermal_solution%converged =.false.
  
 !--------------------------------------------------------------------------------------------------

src/spectral_utilities.f90

@@ -146,8 +146,6 @@ module spectral_utilities
    FIELD_DAMAGE_ID
  private :: &
    utilities_getFreqDerivative
- external :: &
-   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
 
 contains
 
@@ -209,8 +207,6 @@ subroutine utilities_init()
    scalarSize = 1_C_INTPTR_T, &
    vecSize = 3_C_INTPTR_T, &
    tensorSize = 9_C_INTPTR_T
- external :: &
-   PetscOptionsInsertString
 
  write(6,'(/,a)') ' <<<+-  spectral_utilities init  -+>>>'
  write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity, 46:37–53, 2013'