Merge remote-tracking branch 'origin/development' into restructure-Orientation-2

.gitattributes

@@ -12,9 +12,9 @@
 *.pbz2 binary
 
 # ignore files from MSC.Marc in language statistics
-installation/mods_MarcMentat/**     linguist-vendored
+install/MarcMentat/**     linguist-vendored
 src/Marc/include/*             linguist-vendored
-installation/mods_MarcMentat/apply_DAMASK_modifications.py linguist-vendored=false
+install/MarcMentat/apply_DAMASK_modifications.py linguist-vendored=false
 
 # ignore reference files for tests in language statistics
 python/tests/reference/**           linguist-vendored

.gitlab-ci.yml

@@ -3,6 +3,7 @@ stages:
   - prepare
   - python
   - compile
+  - setup
   - fortran
   - performance
   - deploy
@@ -63,9 +64,9 @@ variables:
   PETSc_Intel:                     "$PETSc3_14_2IMPI2020Intel19_1"
   PETSc_GNU:                       "$PETSc3_14_2OMPI4_0GNU10"
   # ++++++++++++ commercial FEM ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC2020:                         "FEM/MSC/2020"
+  MSC2021:                         "FEM/MSC/2021.2"
   # ------------ Defaults ----------------------------------------------
-  MSC:                             "$MSC2020"
+  MSC:                             "$MSC2021"
   IntelMarc:                       "$IntelCompiler19_1"
   HDF5Marc:                        "HDF5/1.12.0/Intel-19.1.2"
 
@@ -82,11 +83,10 @@ checkout:
     - mkdir -p $DAMASKROOT
     - mkdir -p $TESTROOT
     - cd $DAMASKROOT
-    - git clone -q git@magit1.mpie.de:damask/DAMASK.git .
+    - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
     - git checkout $CI_COMMIT_SHA
     - git submodule update --init
     - source env/DAMASK.sh
-    - ./installation/symlink_Processing.py
   except:
     - master
     - release
@@ -161,8 +161,10 @@ compile_Marc:
     - master
     - release
 
+
+###################################################################################################
 setup_grid:
-  stage: compile
+  stage: setup
   script:
     - module load $IntelCompiler $MPI_Intel $PETSc_Intel
     - BUILD_DIR=$(mktemp -d)
@@ -174,7 +176,7 @@ setup_grid:
     - release
 
 setup_mesh:
-  stage: compile
+  stage: setup
   script:
     - module load $IntelCompiler $MPI_Intel $PETSc_Intel
     - BUILD_DIR=$(mktemp -d)
@@ -196,22 +198,13 @@ core:
     - master
     - release
 
-Phenopowerlaw_singleSlip:
+# Needs closer look
-  stage: fortran
+# Phenopowerlaw_singleSlip:
-  script: Phenopowerlaw_singleSlip/test.py
+#   stage: fortran
-  except:
+#   script: Phenopowerlaw_singleSlip/test.py
-    - master
+#   except:
-    - release
+#     - master
-
+#     - release
-J2_plasticBehavior:
-  stage: fortran
-  script:
-    - module load $IntelMarc $HDF5Marc $MSC
-    - MSC_VERSION=2020 J2_plasticBehavior/test.py
-  except:
-    - master
-    - release
-
 
 ###################################################################################################
 SpectralRuntime:
@@ -265,8 +258,10 @@ merge_into_master:
   script:
     - cd $DAMASKROOT
     - export TESTEDREV=$(git describe)                                                              # might be detached from development branch
-    - echo $TESTEDREV > VERSION
+    - echo $TESTEDREV > python/damask/VERSION
-    - git commit VERSION -m "[skip ci] updated version information after successful test of $TESTEDREV"
+    - >
+        git diff-index --quiet HEAD ||
+        git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $TESTEDREV"
     - export UPDATEDREV=$(git describe)                                                             # tested state + 1 commit
     - git checkout master
     - git merge $UPDATEDREV -s recursive -X ours                                                    # conflicts occur only for inconsistent state

CMakeLists.txt

@@ -15,27 +15,27 @@ pkg_get_variable (CMAKE_Fortran_COMPILER PETSc fcompiler)
 pkg_get_variable (CMAKE_C_COMPILER PETSc ccompiler)
 
 # Solver determines name of project
-string(TOLOWER "${DAMASK_SOLVER}" DAMASK_SOLVER)
+string(TOUPPER "${DAMASK_SOLVER}" DAMASK_SOLVER)
-if (DAMASK_SOLVER STREQUAL "grid")
+if (DAMASK_SOLVER STREQUAL "GRID")
     project (damask-grid HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
-    add_definitions (-DGrid)
+elseif (DAMASK_SOLVER STREQUAL "MESH")
-elseif (DAMASK_SOLVER STREQUAL "mesh")
     project (damask-mesh HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
-    add_definitions (-DMesh)
 else ()
-    message (FATAL_ERROR "Build target (DAMASK_SOLVER) is not defined")
+    message (FATAL_ERROR "Invalid solver: DAMASK_SOLVER=${DAMASK_SOLVER}")
 endif ()
+add_definitions ("-D${DAMASK_SOLVER}")
 
 file (STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
 
 message ("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
 
-add_definitions (-DPETSc)
+add_definitions (-DPETSC)
 add_definitions (-DDAMASKVERSION="${DAMASK_VERSION}")
 
 if (CMAKE_BUILD_TYPE STREQUAL "")
     set (CMAKE_BUILD_TYPE "RELEASE")
 endif ()
+string(TOUPPER "${CMAKE_BUILD_TYPE}" CMAKE_BUILD_TYPE)
 
 # Predefined sets for OPTIMIZATION/OPENMP based on BUILD_TYPE
 if (CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
@@ -45,9 +45,15 @@ if (CMAKE_BUILD_TYPE STREQUAL "DEBUG" OR CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
 elseif (CMAKE_BUILD_TYPE STREQUAL "RELEASE")
     set (PARALLEL "ON")
     set (OPTI "DEFENSIVE")
+elseif (CMAKE_BUILD_TYPE STREQUAL "DEBUGRELEASE")
+    set (DEBUG_FLAGS "${DEBUG_FLAGS} -DDEBUG")
+    set (PARALLEL "ON")
+    set (OPTI "DEFENSIVE")
 elseif (CMAKE_BUILD_TYPE STREQUAL "PERFORMANCE")
     set (PARALLEL "ON")
     set (OPTI "AGGRESSIVE")
+else ()
+    message (FATAL_ERROR "Invalid build type: CMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}")
 endif ()
 
 # $OPTIMIZATION takes precedence over $BUILD_TYPE defaults

DAMASK_prerequisites.sh

@@ -56,15 +56,12 @@ echo XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
 echo System report for \'$(hostname)\' created on $(date '+%Y-%m-%d %H:%M:%S') by \'$(whoami)\'
 echo XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
 
-firstLevel "DAMASK settings"
+firstLevel "DAMASK"
 secondLevel "DAMASK_ROOT"
 echo $DAMASK_ROOT
 echo
 secondLevel "Version"
 cat  VERSION
-echo
-secondLevel "Settings in CONFIG"
-cat  env/CONFIG
 
 firstLevel "System"
 uname -a
@@ -75,20 +72,26 @@ echo PYTHONPATH: $PYTHONPATH
 echo SHELL: $SHELL
 echo PETSC_ARCH: $PETSC_ARCH
 echo PETSC_DIR: $PETSC_DIR
-ls $PETSC_DIR/lib
+echo
+echo $PETSC_DIR/$PETSC_ARCH/lib:
+/s $PETSC_DIR/$PETSC_ARCH/lib
+echo
+echo $PETSC_DIR/$PETSC_ARCH/lib/petsc/conf/petscvariables:
+cat $PETSC_DIR/$PETSC_ARCH/lib/petsc/conf/petscvariables
+
 
 firstLevel "Python"
 DEFAULT_PYTHON=python3
-for executable in python python3; do
+for EXECUTABLE in python python3; do
-  getDetails $executable '--version'
+  getDetails $EXECUTABLE '--version'
 done
 secondLevel "Details on $DEFAULT_PYTHON:"
 echo $(ls -la $(which $DEFAULT_PYTHON))
-for module in numpy scipy pandas matplotlib yaml h5py;do
+for MODULE in numpy scipy pandas matplotlib yaml h5py;do
   thirdLevel $module
-  $DEFAULT_PYTHON -c "import $module; \
+  $DEFAULT_PYTHON -c "import $MODULE; \
-                      print('Version: {}'.format($module.__version__)); \
+                      print('Version: {}'.format($MODULE.__version__)); \
-                      print('Location: {}'.format($module.__file__))"
+                      print('Location: {}'.format($MODULE.__file__))"
 done
 thirdLevel vtk
 $DEFAULT_PYTHON -c "import vtk; \
@@ -96,23 +99,23 @@ $DEFAULT_PYTHON -c "import vtk; \
                     print('Location: {}'.format(vtk.__file__))"
 
 firstLevel "GNU Compiler Collection"
-for executable in gcc g++ gfortran ;do
+for EXECUTABLE in gcc g++ gfortran ;do
-  getDetails $executable '--version'
+  getDetails $EXECUTABLE '--version'
 done
 
 firstLevel "Intel Compiler Suite"
-for executable in icc icpc ifort ;do
+for EXECUTABLE in icc icpc ifort ;do
-  getDetails $executable '--version'
+  getDetails $EXECUTABLE '--version'
 done
 
 firstLevel "MPI Wrappers"
-for executable in mpicc mpiCC mpiicc   mpic++ mpiicpc mpicxx    mpifort mpiifort mpif90 mpif77; do
+for EXECUTABLE in mpicc mpiCC mpiicc   mpic++ mpiicpc mpicxx    mpifort mpiifort mpif90 mpif77; do
-  getDetails $executable '-show'
+  getDetails $EXECUTABLE '-show'
 done
 
 firstLevel "MPI Launchers"
-for executable in mpirun mpiexec; do
+for EXECUTABLE in mpirun mpiexec; do
-  getDetails $executable '--version'
+  getDetails $EXECUTABLE '--version'
 done
 
 firstLevel "CMake"

Makefile

@@ -9,13 +9,13 @@ all: grid mesh
 
 .PHONY: grid
 grid:
-	@cmake -B build/grid -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
+	@cmake -B build/grid -DDAMASK_SOLVER=grid -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
 	@cmake --build build/grid --parallel
 	@cmake --install build/grid
 
 .PHONY: mesh
 mesh:
-	@cmake -B build/mesh -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
+	@cmake -B build/mesh -DDAMASK_SOLVER=mesh -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
 	@cmake --build build/mesh --parallel
 	@cmake --install build/mesh
 

PRIVATE

@@ -1 +1 @@
-Subproject commit 185cb53be76eded17565c5fa91bd9b4499cda4b8
+Subproject commit 8fec909d1931b092b223b0560dd30c3339c6e5a7

VERSION

@@ -1 +0,0 @@
-v3.0.0-alpha3-214-g6f9e521cd

VERSION

@@ -0,0 +1 @@
+python/damask/VERSION

examples/Marc/material.yaml

@@ -9,19 +9,19 @@ phase:
     lattice: cF
     mechanical:
       output: [F, P, F_e, F_p, L_p, O]
-      elastic: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9}
+      elastic: {type: Hooke, C_11: 106.75e+9, C_12: 60.41e+9, C_44: 28.34e+9}
       plastic:
         type: phenopowerlaw
         N_sl: [12]
         a_sl: 2.25
         atol_xi: 1.0
         dot_gamma_0_sl: 0.001
-        h_0_sl_sl: 75e6
+        h_0_sl-sl: 75.e+6
-        h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+        h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
         n_sl: 20
         output: [xi_sl]
-        xi_0_sl: [31e6]
+        xi_0_sl: [31.e+6]
-        xi_inf_sl: [63e6]
+        xi_inf_sl: [63.e+6]
 
 material:
   - homogenization: SX

examples/Marc/sheet_r-value.dat

@@ -14,7 +14,7 @@ $no list
 large stra                   2         1         0         0         0         0         0
 all points
 no echo                      1         2         3         4
-state vars                   3
+state vars                   2
 end
 $...................
 solver
@@ -269,7 +269,7 @@ coordinates
        163 3.999999999999999+1 9.999999999999996+0-5.000000000000000-1
        164 3.999999999999999+1 9.999999999999996+0 0.000000000000000+0
        165 3.999999999999999+1 9.999999999999996+0 5.000000000000000-1
-define              element             set                 Material_Nummer_elements
+define              element             set                 DAMASK_elements
            1          to          80
 define              node                set                 unten_y_nodes
            2           5           8          11          14
@@ -283,8 +283,6 @@ define              node                set                 unten_z_nodes
            7          to           9
 define              node                set                 oben_z_nodes
          157          to         159
-define              element             set                 texture_elements
-           1          to          80
 hypoelastic
 
          1         0         1         0         1TKS                              0
@@ -346,22 +344,14 @@ unten_fest_nodes
 oben_ziehen_nodes
 initial state
 
-         2         6         1         0         0         0Material_Nummer
+         2         6         1         0         0         0DAMASK
- 1.000000000000000+0
+ 0.000000000000000+0
          0
          1
-Material_Nummer_elements
+DAMASK_elements
-initial state
-
-         3         6         1         0         0         0texture
- 1.000000000000000+0
-         0
-         1
-texture_elements
 loadcase            r-value
          5
-Material_Nummer
+DAMASK
-texture
 unten_z
 unten_y
 unten_fest

examples/config/Kinematics_Thermal_Expansion.config

@@ -1,2 +0,0 @@
-(kinematics) thermal_expansion
-thermal_expansion11         0.0000231

examples/config/Phase_DisloUCLA_Tungsten.config

@@ -6,21 +6,8 @@ plasticity	    disloucla
 (output)           dipole_density
 (output)           shear_rate_slip
 (output)           accumulated_shear_slip
-(output)           mfp_slip
 (output)           resolved_stress_slip
 (output)           threshold_stress_slip
-(output)           twin_fraction
-(output)           shear_rate_twin
-(output)           accumulated_shear_twin
-(output)           mfp_twin
-(output)           resolved_stress_twin
-(output)           threshold_stress_twin
-
-### Material parameters ###
-lattice_structure     bcc
-C11                   523.0e9       # From Marinica et al. Journal of Physics: Condensed Matter(2013)
-C12                   202.0e9
-C44                   161.0e9
 
 grainsize             2.7e-5        # Average grain size [m] 2.0e-5
 SolidSolutionStrength 0.0           # Strength due to elements in solid solution

examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml

@@ -1,31 +1,20 @@
-TWIP_Steel_FeMnC:
-  lattice: cF
-  mechanical:
-    elastic: {type: Hooke, C_11: 175.0e9, C_12: 115.0e9, C_44: 135.0e9}
-    plastic:
 type: dislotwin
 output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, tau_hat_tw, f_tr]
 D: 2.0e-5
 N_sl: [12]
 b_sl: [2.56e-10]
-      rho_mob_0: [1.0e12]
+rho_mob_0: [1.0e+12]
 rho_dip_0: [1.0]
-      v_0: [1.0e4]
+v_0: [1.0e+4]
 Q_s: [3.7e-19]
 p_sl: [1.0]
 q_sl: [1.0]
-      tau_0: [1.5e8]
+tau_0: [1.5e+8]
 i_sl: [10.0]                 # Adj. parameter controlling dislocation mean free path
 D_0: 4.0e-5                  # Vacancy diffusion prefactor  / m^2/s
 D_a: 1.0                     # minimum dipole distance / b
 Q_cl: 4.5e-19                # Activation energy for climb / J
-      h_sl_sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122]  # Interaction coefficients (Kubin et al. 2008)
+h_sl-sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122]  # Interaction coefficients (Kubin et al. 2008)
-# shear band parameters
-      xi_sb: 180.0e6
-      Q_sb: 3.7e-19
-      p_sb: 1.0
-      q_sb: 1.0
-      v_sb: 0.0                    # set to 0, to turn it off
 # twinning parameters
 N_tw: [12]
 b_tw: [1.47e-10]             # Burgers vector length of twin system / b
@@ -35,7 +24,8 @@ TWIP_Steel_FeMnC:
 V_cs:  1.67e-29              # cross slip volume / m^3
 p_tw: [10.0]                 # r-exponent in twin formation probability
 i_tw: 1.0                    # Adj. parameter controlling twin mean free path
-      h_sl_tw: [0.0, 1.0, 1.0]     # dislocation-twin interaction coefficients
+h_sl-tw: [0.0, 1.0, 1.0]     # dislocation-twin interaction coefficients
-      h_tw_tw: [0.0, 1.0]          # twin-twin interaction coefficients
+h_tw-tw: [0.0, 1.0]          # twin-twin interaction coefficients
-      Gamma_sf_0K: -0.0396         # stacking fault energy / J/m^2 at zero K; TWIP steel: -0.0526; Cu: -0.0396
+T_ref: 0.0
-      dGamma_sf_dT: 0.0002         # temperature dependence / J/(m^2 K) of stacking fault energy
+Gamma_sf: -0.0396            # stacking fault energy / J/m^2 at zero K; TWIP steel: -0.0526; Cu: -0.0396
+Gamma_sf,T: 0.0002         # temperature dependence / J/(m^2 K) of stacking fault energy

examples/config/Phase_Dislotwin_Tungsten.yaml

@@ -1,21 +0,0 @@
-Tungsten:
-  lattice: cI
-  mechanical:
-    elastic: {type: Hooke, C_11: 523.0e9, C_12: 202.0e9, C_44: 161.0e9} # Marinica et al. Journal of Physics: Condensed Matter(2013)
-    plastic:
-      type: dislotwin
-      D: 2.0e-5              # Average grain size / m
-      N_sl: [12]
-      b_sl: [2.72e-10]       # Burgers vector length of slip families / m
-      rho_mob_0: [1.0e12]
-      rho_dip_0: [1.0]
-      v_0: [1.0e4]           # Initial glide velocity / m/s
-      Q_s: [2.725e-19]       # Activation energy for dislocation glide / J
-      p_sl: [0.78]           # p-exponent in glide velocity
-      q_sl: [1.58]           # q-exponent in glide velocity
-      tau_0: [1.5e8]         # solid solution strength / Pa
-      i_sl: [10.0]           # Adj. parameter controlling dislocation mean free path
-      D_0: 4.0e-5            # Vacancy diffusion prefactor / m^2/s
-      D_a: 1.0               # minimum dipole distance / b
-      Q_cl: 4.5e-19          # Activation energy for climb / J
-      h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]

examples/config/Phase_Isotropic_FreeSurface.yaml

@@ -1,16 +0,0 @@
-FreeSurface:
-  lattice: cI
-  mechanical:
-    output: [F, P, F_e, F_p, L_p]
-    elastic: {type: Hooke, C_11: 1e8, C_12: 1e6, C_44: 4.95e7}
-    plastic:
-      type: isotropic
-      output: [xi]
-      xi_0: 0.3e6
-      xi_inf: 0.6e6
-      dot_gamma_0: 0.001
-      n: 5
-      M: 3
-      h_0: 1e6
-      a: 2
-      dilatation: True

examples/config/Phase_Nonlocal_Aluminum.config

@@ -1,63 +0,0 @@
-[Aluminum]
-plasticity              nonlocal
-/nonlocal/
-
-(output)                rho_sgl_mob_edg_pos
-(output)                rho_sgl_imm_edg_pos
-(output)                rho_sgl_mob_edg_neg
-(output)                rho_sgl_imm_edg_neg
-(output)                rho_sgl_mob_scr_pos
-(output)                rho_sgl_imm_scr_pos
-(output)                rho_sgl_mob_scr_neg
-(output)                rho_sgl_imm_scr_neg
-(output)                rho_dip_edg
-(output)                rho_dip_scr
-(output)                rho_forest
-(output)                gamma
-(output)                tau_pass
-(output)                v_edg_pos
-(output)                v_edg_neg
-(output)                v_scr_pos
-(output)                v_scr_neg
-
-lattice_structure       fcc
-Nslip                   12                       # number of slip systems
-
-burgers                 2.86e-10                 # Burgers vector in m
-rhoSglEdgePos0          0.25e10                  # Initial positive edge single dislocation density in m/m**3 (per slip family)
-rhoSglEdgeNeg0          0.25e10                  # Initial negative edge single dislocation density in m/m**3 (per slip family)
-rhoSglScrewPos0         0.25e10                  # Initial positive screw single dislocation density in m/m**3 (per slip family)
-rhoSglScrewNeg0         0.25e10                  # Initial negative screw single dislocation density in m/m**3 (per slip family)
-rhoDipEdge0             1e8                      # Initial edge dipole dislocation density in m/m**3 (per slip family)
-rhoDipScrew0            1e8                      # Initial screw dipole dislocation density in m/m**3 (per slip family)
-rhoSglScatter           0                        # standard deviation of scatter in initial single dislocation density
-#rhoSglRandom           1e12                     # randomly distributed total dislocation density (sum over all slip systems and types) in m/m**3
-#rhoSglRandomBinning    1                        # binning size of randomly distributed dislocations (number of dislocations per ip volume)
-minimumDipoleHeightEdge  2e-9                    # minimum distance for stable edge dipoles in m (per slip family)
-minimumDipoleHeightScrew 2e-9                    # minimum distance for stable screw dipoles in m (per slip family)
-lambda0                 80                       # prefactor for mean free path 
-edgeMultiplication      0.1                      # factor to which edges contribute to multiplication
-atomicVolume            1.7e-29                  # atomic volume in m**3
-selfdiffusionPrefactor  1e-4                     # prefactor for self-diffusion coefficient in m**2/s
-selfdiffusionEnergy     2.3e-19                  # activation enthalpy for seld-diffusion in J
-solidSolutionEnergy     2e-19                    # activation energy of solid solution particles in J
-solidSolutionConcentration 1e-5                  # concentration of solid solution in parts per b^3
-solidSolutionSize       2                        # size of solid solution obstacles in multiples of burgers vector length
-peierlsStressEdge       1e5                      # Peierls stress for edges in Pa (per slip family)
-peierlsStressScrew      1e5                      # Peierls stress for screws in Pa (per slip family)
-doublekinkWidth         10                       # width of double kinks in multiples of burgers vector length b
-viscosity               1e-4                     # viscosity for dislocation glide in Pa s
-p                       1                        # exponent for thermal barrier profile
-q                       1                        # exponent for thermal barrier profile
-attackFrequency         50e9                     # attack frequency in Hz
-surfaceTransmissivity   1.0                      # transmissivity of free surfaces for dislocation flux
-grainboundaryTransmissivity   0.0                # transmissivity of grain boundaries for dislocation flux (grain bundaries are identified as interfaces with different textures on both sides); if not set or set to negative number, the subroutine automatically determines the transmissivity at the grain boundary
-interaction_SlipSlip    0  0  0.625  0.07  0.137  0.137  0.122  # Dislocation interaction coefficient
-linetension             0.8                      # constant indicating the effect of the line tension on the hardening coefficients (0 to 1)
-edgejog                 1.0                      # fraction of annihilated screw dipoles that forms edge jogs (0 to 1)
-shortRangeStressCorrection 0                     # switch for use of short range correction stress
-cutoffRadius            1e-3                     # cutoff radius for dislocation stress in m
-CFLfactor               2.0                      # safety factor for CFL flux check (numerical parameter)
-significantRho          1e6                      # minimum dislocation density considered relevant in m/m**3
-#significantN           0.1                      # minimum dislocation number per ip considered relevant
-randomMultiplication    0                        # switch for probabilistic extension of multiplication rate

examples/config/Phase_Nonlocal_Nickel.config

@@ -1,62 +0,0 @@
-[Ni_nonlocal]
-
-elasticity              hooke
-plasticity              nonlocal
-/nonlocal/
-(output)                rho_sgl_mob_edg_pos
-(output)                rho_sgl_imm_edg_pos
-(output)                rho_sgl_mob_edg_neg
-(output)                rho_sgl_imm_edg_neg
-(output)                rho_sgl_mob_scr_pos
-(output)                rho_sgl_imm_scr_pos
-(output)                rho_sgl_mob_scr_neg
-(output)                rho_sgl_imm_scr_neg
-(output)                rho_dip_edg
-(output)                rho_dip_scr
-(output)                rho_forest
-(output)                gamma
-(output)                tau_pass
-(output)                v_edg_pos
-(output)                v_edg_neg
-(output)                v_scr_pos
-(output)                v_scr_neg
-
-
-lattice_structure       fcc
-Nslip                   12               # number of slip systems per family
-burgers                 2.48e-10        # Burgers vector in m
-rhoSglEdgePos0          6e10             # Initial positive edge single dislocation density in m/m**3
-rhoSglEdgeNeg0          6e10             # Initial negative edge single dislocation density in m/m**3
-rhoSglScrewPos0         6e10             # Initial positive screw single dislocation density in m/m**3
-rhoSglScrewNeg0         6e10             # Initial negative screw single dislocation density in m/m**3
-rhoDipEdge0             0             # Initial edge dipole dislocation density in m/m**3
-rhoDipScrew0            0             # Initial screw dipole dislocation density in m/m**3
-rhoSglScatter           0
-minimumDipoleHeightEdge 2.6e-9  # 3.0e-9       # minimum distance for stable edge dipoles in m
-minimumDipoleHeightScrew 12.0e-9  # 50e-9      # minimum distance for stable screw dipoles in m
-lambda0                 45  # 33           # prefactor for mean free path 
-edgeMultiplication      0.1
-randomMultiplication    0
-atomicVolume            1.2e-29
-selfdiffusionPrefactor  1.9e-4    # Gottstein p.168  # prefactor for self-diffusion coefficient
-selfdiffusionEnergy     5.1e-19 # Gottstein p.168  # activation energy self-diffusion
-solidSolutionEnergy     1.8e-19                    # activation energy of solid solution particles in J
-solidSolutionConcentration 5e-7   # 1e-7
-solidSolutionSize       1.0
-peierlsStressEdge       1e5                      # Peierls stress for edges in Pa (per slip family)
-peierlsStressScrew      1e5                      # Peierls stress for screws in Pa (per slip family)
-doublekinkWidth         10                       # width of double kinks in multiples of burgers vector length b
-viscosity               1e-3                       # viscosity for dislocation glide in Pa s
-p                       1                        # exponent for thermal barrier profile
-q                       1                        # exponent for thermal barrier profile
-attackFrequency         50e9                     # attack frequency in Hz
-surfaceTransmissivity   1.0            # transmissivity of free surfaces for dislocation flux
-grainBoundaryTransmissivity   0.0
-significantRho          1e8            # dislocation density considered relevant in m/m**3
-significantN            1
-shortRangeStressCorrection 0
-CFLfactor               1.1                      # safety factor for CFL flux check (numerical parameter)
-r                       1
-interaction_SlipSlip    0  0  0.625  0.07  0.137  0.137  0.122  # Dislocation interaction coefficient
-linetension             0.8
-edgejog                 0.01   # 0.2

examples/config/Phase_Phenopowerlaw_Aluminum.yaml

@@ -1,16 +0,0 @@
-Aluminum:
-  lattice: cF
-  mechanical:
-    output: [F, P, F_e, F_p, L_p, O]
-    elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
-    plastic:
-      N_sl: [12]
-      a_sl: 2.25
-      dot_gamma_0_sl: 0.001
-      h_0_sl_sl: 75e6
-      h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
-      n_sl: 20
-      output: [xi_sl, gamma_sl]
-      type: phenopowerlaw
-      xi_0_sl: [31e6]
-      xi_inf_sl: [63e6]

examples/config/Phase_Phenopowerlaw_BCC-Ferrite.yaml

@@ -1,17 +0,0 @@
-# Tasan et.al. 2015 Acta Materalia
-# Tasan et.al. 2015 International Journal of Plasticity
-# Diehl et.al. 2015 Meccanica
-Ferrite:
-  lattice: cI
-  mechanical:
-    elastic: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: Hooke}
-    plastic:
-      N_sl: [12, 12]
-      a_sl: 2.0
-      dot_gamma_0_sl: 0.001
-      h_0_sl_sl: 1000.0e6
-      h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
-      n_sl: 20
-      type: phenopowerlaw
-      xi_0_sl: [95.e6, 96.e6]
-      xi_inf_sl: [222.e6, 412.7e6]

examples/config/Phase_Phenopowerlaw_BCC-Martensite.yaml

@@ -4,14 +4,14 @@
 Martensite:
   lattice: cI
   mechanical:
-    elastic: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: Hooke}
+    elastic: {C_11: 417.4e+9, C_12: 242.4e+9, C_44: 211.1e+9, type: Hooke}
     plastic:
       N_sl: [12, 12]
       a_sl: 2.0
       dot_gamma_0_sl: 0.001
-      h_0_sl_sl: 563.0e9
+      h_0_sl-sl: 563.0e+9
-      h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
+      h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
       n_sl: 20
       type: phenopowerlaw
-      xi_0_sl: [405.8e6, 456.7e6]
+      xi_0_sl: [405.8e+6, 456.7e+6]
-      xi_inf_sl: [872.9e6, 971.2e6]
+      xi_inf_sl: [872.9e+6, 971.2e+6]

examples/config/Phase_Phenopowerlaw_Magnesium.yaml

@@ -1,28 +1,20 @@
-# Tromans 2011, Elastic Anisotropy of HCP Metal Crystals and Polycrystals
-Magnesium:
-  lattice: hP
-  c/a: 1.62350
-  mechanical:
-    output: [F, P, F_e, F_p, L_p, O]
-    elastic: {C_11: 59.3e9, C_12: 25.7e9, C_13: 21.4e9, C_33: 61.5e9, C_44: 16.4e9, type: Hooke}
-    plastic:
 N_sl: [3, 3, 0, 6, 0, 6]
 N_tw: [6, 0, 0, 6]
-      h_0_tw_tw: 50.0e6
+h_0_tw-tw: 50.0e+6
-      h_0_sl_sl: 500.0e6
+h_0_sl-sl: 500.0e+6
-      h_0_tw_sl: 150.0e6
+h_0_tw-sl: 150.0e+6
-      h_sl_sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
-      h_tw_tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+h_tw-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
-      h_sl_tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+h_sl-tw: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
-      h_tw_sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
+h_tw-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
 output: [xi_sl, xi_tw]
 type: phenopowerlaw
-      xi_0_sl: [10.0e6, 55.0e6, 0, 60.0e6, 0.0, 60.0e6]
+xi_0_sl: [10.e+6, 55.e+6, 0., 60.e+6, 0., 60.e+6]
-      xi_inf_sl: [40.0e6, 135.0e6, 0, 150.0e6, 0.0, 150.0e6]
+xi_inf_sl: [40.e+6, 135.e+6, 0., 150.e+6, 0., 150.e+6]
-      xi_0_tw: [40e6, 0.0, 0.0, 60.0e6]
+xi_0_tw: [40.e+6, 0., 0., 60.e+6]
 a_sl: 2.25
 dot_gamma_0_sl: 0.001
 dot_gamma_0_tw: 0.001
 n_sl: 20
 n_tw: 20
-      f_sat_sl_tw: 10.0
+f_sat_sl-tw: 10.0

examples/config/Phase_Phenopowerlaw_cpTi.yaml

@@ -1,20 +0,0 @@
-# M. Levy, Handbook of Elastic Properties of Solids, Liquids, and Gases (2001)
-# C. Zambaldi, "Orientation informed nanoindentation of a-titanium: Indentation pileup in hexagonal metals deforming by prismatic slip", J. Mater. Res., Vol. 27, No. 1, Jan 14, 2012
-# Better use values from L. Wang, Z. Zheng, H. Phukan, P. Kenesei, J.-S. Park, J. Lind, R.M. Suter, T.R. Bieler, Direct measurement of critical resolved shear stress of prismatic and basal slip in polycrystalline Ti using high energy X-ray diffraction microscopy, Acta Mater 2017
-cpTi:
-  lattice: hP
-  c/a: 1.587
-  mechanical:
-    output: [F, P, F_e, F_p, L_p, O]
-    elastic: {C_11: 160.0e9, C_12: 90.0e9, C_13: 66.0e9, C_33: 181.7e9, C_44: 46.5e9, type: Hooke}
-    plastic:
-      N_sl: [3, 3, 0, 6, 12]
-      a_sl: 2.0
-      dot_gamma_0_sl: 0.001
-      h_0_sl_sl: 200e6
-      h_sl_sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
-      n_sl: 20
-      output: [gamma_sl]
-      type: phenopowerlaw
-      xi_0_sl: [0.15e9, 0.09e9, 0, 0.20e9, 0.25e9]
-      xi_inf_sl: [0.24e9, 0.5e9, 0, 0.6e9, 0.8e9]

examples/config/homogenization/mechanical/RGC_8grains.yaml

@@ -6,5 +6,5 @@
     a_g: [0.0, 0.0, 0.0]
     c_alpha: 2.0
     cluster_size: [2, 2, 2]
-    output: [M, Delta_V, avg_a_dot, max_a_dot]
+    output: [M, Delta_V, avg_dot_a, max_dot_a]
     xi_alpha: 10.0

examples/config/numerics.yaml

@@ -30,7 +30,7 @@ grid:
   eps_div_rtol:                5.0e-4       # relative tolerance for fulfillment of stress equilibrium
   eps_curl_atol:               1.0e-12      # absolute tolerance for fulfillment of strain compatibility
   eps_curl_rtol:               5.0e-4       # relative tolerance for fulfillment of strain compatibility
-  eps_stress_atol:             1.0e3        # absolute tolerance for fulfillment of stress BC
+  eps_stress_atol:             1.0e+3        # absolute tolerance for fulfillment of stress BC
   eps_stress_rtol:             0.01         # relative tolerance for fulfillment of stress BC
   eps_damage_atol:             1.0e-2       # absolute tolerance for damage evolution
   eps_damage_rtol:             1.0e-6       # relative tolerance for damage evolution

examples/config/phase/Al.yaml

@@ -1,4 +1,4 @@
 references:
-  - en.wikipedia.org/wiki/Aluminium
+  - https://en.wikipedia.org/wiki/Aluminium
 lattice: cF
 rho: 2700.0

examples/config/phase/Au.yaml

@@ -1,4 +1,4 @@
 references:
-  - en.wikipedia.org/wiki/Gold
+  - https://en.wikipedia.org/wiki/Gold
 lattice: cF
 rho: 19300.0

examples/config/phase/Cu.yaml

@@ -1,4 +1,4 @@
 references:
-  - en.wikipedia.org/wiki/Copper
+  - https://en.wikipedia.org/wiki/Copper
 lattice: cF
 rho: 8960.0

examples/config/phase/Fe.yaml

@@ -1,4 +1,4 @@
 references:
-  - en.wikipedia.org/wiki/Iron
+  - https://en.wikipedia.org/wiki/Iron
 lattice: cI
 rho: 7874.0

examples/config/phase/Mg.yaml

@@ -0,0 +1,7 @@
+references:
+  - D. Tromans,
+    International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
+    https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
+lattice: hP
+c/a: 1.62350
+rho: 1740.0

examples/config/phase/Ni.yaml

@@ -1,4 +1,4 @@
 references:
-  - en.wikipedia.org/wiki/Nickel
+  - https://en.wikipedia.org/wiki/Nickel
 lattice: cF
 rho: 8908.0

examples/config/phase/Ti.yaml

@@ -1,6 +1,6 @@
 references:
-  - www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
+  - https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
-  - en.wikipedia.org/wiki/Titanium
+  - https://en.wikipedia.org/wiki/Titanium
 lattice: hP
 c/a: 1.587
 rho: 4506.0

examples/config/phase/W.yaml

@@ -1,4 +1,4 @@
 references:
-  - en.wikipedia.org/wiki/Tungsten
+  - https://en.wikipedia.org/wiki/Tungsten
 lattice: cF
 rho: 19300.0

examples/config/phase/damage/anisobrittle_cubic.yaml

@@ -1,11 +1,11 @@
 type: anisobrittle
 N_cl: [3]
-g_crit: [0.50e7]
+g_crit: [0.5e+7]
 s_crit: [0.006666]
-dot_o: 1e-3
+dot_o: 1.e-3
 q: 20
 
 output: [f_phi]
 
-D_11: 1.0
+K_11: 1.0
-M: 0.001
+mu: 0.001

examples/config/phase/damage/isobrittle_generic.yaml

@@ -5,5 +5,5 @@ isoBrittle_atol: 0.01
 
 output: [f_phi]
 
-D_11: 1.0
+K_11: 1.0
-M: 0.001
+mu: 0.001

examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml

@@ -1,5 +1,5 @@
 type: thermalexpansion
 references:
-  - en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: [23.1e-6]
+A_11: 23.1e-6
 T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml

@@ -1,5 +1,5 @@
 type: thermalexpansion
 references:
-  - en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: [14e-6]
+A_11: 14.e-6
 T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml

@@ -1,5 +1,8 @@
 type: thermalexpansion
 references:
-  - en.wikipedia.org/wiki/Thermal_expansion, fitted from image description
+  - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
-A_11: [12.70371e-6, 7.54e-9, -1.0e-11]
+    fitted from image description (Scilab code)
+A_11: 12.70371e-6
+A_11,T: 7.54e-9
+A_11,T^2: -1.0e-11
 T_ref: 273.0

examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml

@@ -1,5 +1,5 @@
 type: thermalexpansion
 references:
-  - en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: [17e-6]
+A_11: 17.e-6
 T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml

@@ -1,5 +1,5 @@
 type: thermalexpansion
 references:
-  - en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: [11.8e-6]
+A_11: 11.8e-6
 T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml

@@ -1,5 +1,5 @@
 type: thermalexpansion
 references:
-  - en.wikipedia.org/wiki/Thermal_expansion
+  - https://en.wikipedia.org/wiki/Thermal_expansion
-A_11: [4.5e-6]
+A_11: 4.5e-6
 T_ref: 293.15

examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml

@@ -1,5 +1,7 @@
 type: thermalexpansion
 references:
-  - en.wikipedia.org/wiki/Thermal_expansion, fitted from image description
+  - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg
-A_11: [11.365e-6, 5.0e-9]
+    fitted from image description (Scilab code)
+A_11: 11.365e-6
+A_11,T: 5.0e-9
 T_ref: 273.0

examples/config/phase/mechanical/elastic/Hooke_Al.yaml

@@ -1,8 +1,8 @@
 type: Hooke
 references:
   - J. Vallin et al.,
-    Journal of Applied Physics 35(6), 1825-1826, 1964,
+    Journal of Applied Physics 35(6):1825-1826, 1964,
-    10.1063/1.1713749
+    https://doi.org/10.1063/1.1713749
-C_11: 107.3e9
+C_11: 107.3e+9
-C_12: 60.8e9
+C_12: 60.8e+9
-C_44: 28.3e9
+C_44: 28.3e+9

examples/config/phase/mechanical/elastic/Hooke_Au.yaml

@@ -2,7 +2,8 @@ type: Hooke
 references:
   - J.P. Hirth and J. Lothe,
     Theory of Dislocations, 1982,
-    John Wiley & Sons
+    John Wiley & Sons,
-C_11: 186e9
+    page 837
-C_12: 157e9
+C_11: 186.e+9
-C_44: 42e9
+C_12: 157.e+9
+C_44: 42.e+9

examples/config/phase/mechanical/elastic/Hooke_Cu.yaml

@@ -1,6 +1,7 @@
 type: Hooke
 references:
-  - www.mit.edu/~6.777/matprops/copper.htm, fixed typo
+  - https://www.mit.edu/~6.777/matprops/copper.htm,
-C_11: 168.3e9
+    fixed typo
-C_12: 122.1e9
+C_11: 168.3e+9
-C_44: 75.7e9
+C_12: 122.1e+9
+C_44: 75.7e+9

examples/config/phase/mechanical/elastic/Hooke_Fe.yaml

@@ -2,7 +2,8 @@ type: Hooke
 references:
   - J.P. Hirth and J. Lothe,
     Theory of Dislocations, 1982,
-    John Wiley & Sons
+    John Wiley & Sons,
-C_11: 242e9
+    page 837
-C_12: 146.5e9
+C_11: 242.e9
-C_44: 11.2e9
+C_12: 146.5e+9
+C_44: 112.e9

examples/config/phase/mechanical/elastic/Hooke_Mg.yaml

@@ -0,0 +1,10 @@
+type: Hooke
+references:
+  - D. Tromans,
+    International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
+    https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
+C_11: 59.3e+9
+C_33: 61.5e+9
+C_44: 16.4e+9
+C_12: 25.7e+9
+C_13: 21.4e+9

examples/config/phase/mechanical/elastic/Hooke_Ni.yaml

@@ -2,7 +2,8 @@ type: Hooke
 references:
   - J.P. Hirth and J. Lothe,
     Theory of Dislocations, 1982,
-    John Wiley & Sons
+    John Wiley & Sons,
-C_11: 246.5e9
+    page 837
-C_12: 147.3e9
+C_11: 246.5e+9
-C_44: 124.7e9
+C_12: 147.3e+9
+C_44: 124.7e+9

examples/config/phase/mechanical/elastic/Hooke_TWIP-steel.yaml

@@ -0,0 +1,11 @@
+type: Hooke
+references:
+  - D. Music et al.,
+    Applied Physics Letters 99(19):191904, 2007,
+    https://doi.org/10.1063/1.2807677
+  - S.L. Wong et al.,
+    Acta Materialia 118:140-151, 2016,
+    https://doi.org/10.1016/j.actamat.2016.07.032
+C_11: 175.0e+9
+C_12: 115.0e+9
+C_44: 135.0e+9

examples/config/phase/mechanical/elastic/Hooke_Ti.yaml

@@ -1,10 +1,10 @@
 type: Hooke
 references:
   - L. Wang et al.,
-    Acta Materialia 132, 598-610, 2017,
+    Acta Materialia 132:598-610, 2017,
-    10.1016/j.actamat.2017.05.015
+    https://doi.org/10.1016/j.actamat.2017.05.015
-C_11: 162.4e9
+C_11: 162.4e+9
-C_33: 181.6e9
+C_33: 181.6e+9
-C_44: 47.2e9
+C_44: 47.2e+9
-C_12: 92e9
+C_12: 92.e+9
-C_13: 69e9
+C_13: 69.e+9

examples/config/phase/mechanical/elastic/Hooke_W.yaml

@@ -1,8 +1,8 @@
 type: Hooke
 references:
   - D. Cereceda et al.,
-    International Journal of Plasticity, 78, 242-265, 2016,
+    International Journal of Plasticity 78:242-265, 2016,
-    10.1016/j.ijplas.2015.09.002
+    https://doi.org/10.1016/j.ijplas.2015.09.002
-C_11: 523.e9
+C_11: 523.e+9
-C_12: 202.e9
+C_12: 202.e+9
-C_44: 161.e9
+C_44: 161.e+9

examples/config/phase/mechanical/elastic/Hooke_vanishing-Poisson-ratio.yaml

@@ -0,0 +1,8 @@
+type: Hooke
+references:
+  - T. Maiti and P. Eisenlohr,
+    Scripta Materialia 145:37-40, 2018,
+    https://doi.org/10.1016/j.scriptamat.2017.09.047
+C_11: 1.e+8
+C_12: 1.e+6
+C_44: 4.95e+7

examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml

@@ -1,24 +1,24 @@
 type: dislotwin
 references:
   - K. Sedighiani et al.,
-    International Journal of Plasticity, 134, 102779, 2020,
+    International Journal of Plasticity 134:102779, 2020,
-    10.1016/j.ijplas.2020.102779
+    https://doi.org/10.1016/j.ijplas.2020.102779
   - K. Sedighiani et al.,
     Mechanics of Materials, submitted
 output: [rho_dip, rho_mob]
 N_sl: [12, 12]
 b_sl: [2.49e-10, 2.49e-10]
-rho_mob_0: [2.81e12, 2.8e12]
+rho_mob_0: [2.81e12, 2.8e+12]
 rho_dip_0: [1.0, 1.0] # not given
-v_0: [1.4e3, 1.4e3]
+v_0: [1.4e+3, 1.4e+3]
 Q_s: [1.57e-19, 1.57e-19] # Delta_F
-tau_0: [454e6, 454e6]
+tau_0: [454.e+6, 454.e+6]
 p_sl: [0.325, 0.325]
 q_sl: [1.55, 1.55]
 i_sl: [23.3, 23.3]
 D_a: 7.4 # C_anni
 B: [0.001, 0.001]
-h_sl_sl: [0.1, 0.72, 0.1, 0.053, 0.053, 0.073, 0.137, 0.72, 0.72, 0.053, 0.053, 0.053, 0.053, 0.073, 0.073, 0.073, 0.073, 0.073, 0.073, 0.137, 0.073, 0.073, 0.137, 0.073]
+h_sl-sl: [0.1, 0.72, 0.1, 0.053, 0.053, 0.073, 0.137, 0.72, 0.72, 0.053, 0.053, 0.053, 0.053, 0.073, 0.073, 0.073, 0.073, 0.073, 0.073, 0.137, 0.073, 0.073, 0.137, 0.073]
-D_0: 4.000E-05
+D_0: 4.0e-05
-Q_cl: 5.400E-19 # no recovery!
+Q_cl: 5.4e-19 # no recovery!
-D: 40e-6 # estimated
+D: 40.e-6 # estimated

examples/config/phase/mechanical/plastic/isotropic_free-surface.yaml

@@ -0,0 +1,15 @@
+type: isotropic
+references:
+  - T. Maiti and P. Eisenlohr,
+    Scripta Materialia 145:37-40, 2018,
+    https://doi.org/10.1016/j.scriptamat.2017.09.047
+output: [xi]
+dot_gamma_0: 0.001
+n: 20.
+xi_0: 0.3e+6
+xi_inf: 0.6e+6
+a: 2.
+h_0: 1.e+6
+M: 1.
+h: 1.
+dilatation: True

examples/config/phase/mechanical/plastic/nonlocal_Al.yaml

@@ -0,0 +1,50 @@
+type: nonlocal
+references:
+  C. Kords,
+  On the role of dislocation transport in the constitutive description of crystal plasticity,
+  RWTH Aachen 2013,
+  http://publications.rwth-aachen.de/record/229993/files/4862.pdf
+output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
+N_sl: [12]
+
+b_sl: [2.86e-10]
+V_at: 0.017e-27 # Omega
+d_ed: [1.6e-9]
+d_sc: [10.e-9]
+i_sl: [60]      # k_2 (lambda_0 in Tab. 7.1)
+f_ed_mult: 0.1  # k_1
+
+rho_u_ed_neg_0: [1.25e9] # 6e10 / (12*4)
+rho_u_ed_pos_0: [1.25e9] # 6e10 / (12*4)
+rho_u_sc_neg_0: [1.25e9] # 6e10 / (12*4)
+rho_u_sc_pos_0: [1.25e9] # 6e10 / (12*4)
+rho_d_ed_0: [0]
+rho_d_sc_0: [0]
+
+D_0: 7.e-29
+Q_cl: 0.0 # no temperature dependency
+Q_sol: 2.00272e-19 # 1.25 eV
+c_sol: 1.5e-6       # correct unit?
+f_sol: 2.0          # d_obst in multiples of b
+tau_Peierls_ed: [.1e6]
+tau_Peierls_sc: [.1e6]
+w: 10              # w_k in multiple of b
+
+p_sl: 1
+q_sl: 1
+
+nu_a: 50.e+9
+B: 1.e-2
+f_ed: 1.0  # k_3
+
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Table 3.4
+
+chi_GB: 0.0      # full blocking at GB
+chi_surface: 1.0 # no blocking at surface
+
+f_F: 0.0         # no line tension correction
+sigma_rho_u: 0   # no random distribution
+
+
+short_range_stress_correction: false
+rho_significant: 1.e6

examples/config/phase/mechanical/plastic/nonlocal_Ni.yaml

@@ -0,0 +1,50 @@
+type: nonlocal
+references:
+  C. Kords,
+  On the role of dislocation transport in the constitutive description of crystal plasticity,
+  RWTH Aachen 2013,
+  http://publications.rwth-aachen.de/record/229993/files/4862.pdf
+output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
+N_sl: [12]
+
+b_sl: [2.48e-10]
+V_at: 0.012e-27 # Omega
+d_ed: [2.6e-9]
+d_sc: [12.e-9]
+i_sl: [45]      # k_2
+f_ed_mult: 0.1  # k_1
+
+rho_u_ed_neg_0: [6.e+10] # 2.88e12 / (12*4)
+rho_u_ed_pos_0: [6.e+10] # 2.88e12 / (12*4)
+rho_u_sc_neg_0: [6.e+10] # 2.88e12 / (12*4)
+rho_u_sc_pos_0: [6.e+10] # 2.88e12 / (12*4)
+rho_d_ed_0: [0]
+rho_d_sc_0: [0]
+
+D_0: 3.e-53
+Q_cl: 0.0 # no temperature dependency
+Q_sol: 1.79444e-19 # 1.12 eV
+c_sol: 5.e-7       # correct unit?
+f_sol: 1.          # d_obst
+tau_Peierls_ed: [.1e6]
+tau_Peierls_sc: [.1e6]
+w: 10              # w_k
+
+p_sl: 1
+q_sl: 1
+
+nu_a: 50.e+9
+B: 1.e-3
+f_ed: 0.01  # k_3
+
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Table 3.4
+
+chi_GB: 0.0      # full blocking at GB
+chi_surface: 1.0 # no blocking at surface
+
+f_F: 0.0         # no line tension correction
+sigma_rho_u: 0   # no random distribution
+
+
+short_range_stress_correction: false
+rho_significant: 1.e6

examples/config/phase/mechanical/plastic/phenopowerlaw_Al.yaml

@@ -0,0 +1,15 @@
+type: phenopowerlaw
+references:
+  - W.F. Hosford et al.,
+    Acta Metallurgica 8(3):187-199, 1960,
+    https://doi.org/10.1016/0001-6160(60)90127-9,
+    fitted from Fig. 5
+output: [xi_sl, gamma_sl]
+N_sl: [12]
+n_sl: 20
+a_sl: 3.1
+h_0_sl-sl: 1.7e+8
+xi_0_sl: [5.0e+6]
+xi_inf_sl: [37.5e+6]
+h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+dot_gamma_0_sl: 4.5e-3

examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml

@@ -1,17 +1,17 @@
 type: phenopowerlaw
 references:
   - D. Ma et al.,
-    Acta Materialia, 103, 796-808, 2016,
+    Acta Materialia 103:796-808, 2016,
-    10.1016/j.actamat.2015.11.016
+    https://doi.org/10.1016/j.actamat.2015.11.016
   - I. Kovács and G.Vörös,
-    International Journal of Plasticity, 12, 35-43, 1996,
+    International Journal of Plasticity 12:35-43, 1996,
-    10.1016/S0749-6419(95)00043-7
+    https://doi.org/10.1016/S0749-6419(95)00043-7
 output: [xi_sl, gamma_sl]
 N_sl: [12]
 n_sl: 83.3
-dot_gamma_0_sl: 0.001
-h_0_sl_sl: 75.0e6
-h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
 a_sl: 1.0
-xi_0_sl: [26.25e6]
+h_0_sl-sl: 75.0e+6
-xi_inf_sl: [53.0e6]
+xi_0_sl: [26.25e+6]
+xi_inf_sl: [53.0e+6]
+h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+dot_gamma_0_sl: 0.001

examples/config/phase/mechanical/plastic/phenopowerlaw_Cu.yaml

@@ -0,0 +1,15 @@
+type: phenopowerlaw
+references:
+  - T Takeuchi,
+    Transactions of the Japan Institute of Metals 16(10):629-640, 1975,
+    https://doi.org/10.2320/matertrans1960.16.629,
+    fitted from Fig. 3b
+output: [xi_sl, gamma_sl]
+N_sl: [12]
+n_sl: 20
+a_sl: 1.0
+h_0_sl-sl: 2.4e+8
+xi_0_sl: [1.5e+6]
+xi_inf_sl: [112.5e+6]
+h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+dot_gamma_0_sl: 3.e-3

examples/config/phase/mechanical/plastic/phenopowerlaw_DP-steel-ferrite.yaml

@@ -0,0 +1,14 @@
+type: phenopowerlaw
+references:
+  - C.C. Tasan et al.,
+    Acta Materialia 81:386-400, 2014,
+    https://doi.org/10.1016/j.actamat.2014.07.071
+output: [xi_sl, gamma_sl]
+N_sl: [12, 12]
+n_sl: 20
+a_sl: 2.25
+h_0_sl-sl: 1.0e+9
+xi_0_sl: [95.e+6, 96.e+6]
+xi_inf_sl: [222.e+6, 412.e+6]
+h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
+dot_gamma_0_sl: 0.001

examples/config/phase/mechanical/plastic/phenopowerlaw_Ti.yaml

@@ -0,0 +1,20 @@
+type: phenopowerlaw
+references:
+  - C. Zambaldi et al.,
+    Journal of Materials Research 27(1):356-367, 2021,
+    https://doi.org/10.1557/jmr.2011.334
+  - L. Wang et al.,
+    Acta Materialia 132:598-610, 2017,
+    https://doi.org/10.1016/j.actamat.2017.05.015
+output: [gamma_sl]
+N_sl: [3, 3, 0, 0, 12]
+n_sl: 20
+a_sl: 2.0
+dot_gamma_0_sl: 0.001
+h_0_sl-sl: 200.e+6
+# C. Zambaldi et al.:
+xi_0_sl:   [349.e+6, 150.e+6, 0.0, 0.0, 1107.e+6]
+xi_inf_sl: [568.e+6, 150.e+7, 0.0, 0.0, 3420.e+6]
+# L. Wang et al. :
+# xi_0_sl:   [127.e+6, 96.e+6, 0.0, 0.0, 240.e+6]
+h_sl-sl: [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]

examples/config/phase/thermal/Al.yaml

@@ -1,5 +1,5 @@
 references:
-  - www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
+  - https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
-  - www.engineeringtoolbox.com/specific-heat-metals-d_152.html
+  - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 C_p: 910.0
 K_11: 236.0

examples/config/phase/thermal/Au.yaml

@@ -1,4 +1,4 @@
 references:
-  - de.wikipedia.org/wiki/Gold
+  - https://de.wikipedia.org/wiki/Gold
 C_p: 128.0
 K_11: 320.0

examples/config/phase/thermal/Cu.yaml

@@ -1,4 +1,4 @@
 references:
-  - www.mit.edu/~6.777/matprops/copper.htm
+  - https://www.mit.edu/~6.777/matprops/copper.htm
 C_p: 385.0
 K_11: 401.0

examples/config/phase/thermal/Steel-0.5C.yaml

@@ -1,5 +1,5 @@
 references:
-  - www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
+  - https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
-  - www.engineeringtoolbox.com/specific-heat-metals-d_152.html
+  - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 C_p: 490.0
 K_11: 54.0

examples/config/phase/thermal/W.yaml

@@ -1,4 +1,4 @@
 references:
-  - www.mit.edu/~6.777/matprops/tungsten.htm
+  - https://www.mit.edu/~6.777/matprops/tungsten.htm
 C_p: 132.51
 K_11: 178.0

examples/config/phase/thermal/fast-convection.yaml

@@ -1,3 +1,3 @@
 C_p: 1
-K_11: 1e30
+K_11: 1.e+30
-K_33: 1e30
+K_33: 1.e+30

examples/grid/20grains16x16x16.vti

@@ -1,6 +1,6 @@
 <?xml version="1.0"?>
-<VTKFile type="RectilinearGrid" version="0.1" byte_order="LittleEndian" header_type="UInt32" compressor="vtkZLibDataCompressor">
+<VTKFile type="ImageData" version="0.1" byte_order="LittleEndian" header_type="UInt32" compressor="vtkZLibDataCompressor">
-  <RectilinearGrid WholeExtent="0 16 0 16 0 16">
+  <ImageData WholeExtent="0 16 0 16 0 16" Origin="0 0 0" Spacing="0.0625 0.0625 0.0625" Direction="1 0 0 0 1 0 0 0 1">
     <FieldData>
       <Array type="String" Name="comments" NumberOfTuples="2" format="binary">
         AQAAAACAAAAkAAAALAAAAA==eF7LzUwuyi8uKSpNLiktSi1WMDJgyMjPzU9PzcusSizJzM/jNGQAAASkDSY=
@@ -14,17 +14,6 @@
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       </DataArray>
     </CellData>
-    <Coordinates>
-      <DataArray type="Float64" Name="x" format="binary" RangeMin="0" RangeMax="1">
-        AQAAAACAAACIAAAAOAAAAA==eF5jYEAGG+wh9AEofQJKX4DSV6D0DSh9B0o/gNKPoPQTKP0MSr+A0q+g9Bso/Q5Kf7AHAB2kEak=
-      </DataArray>
-      <DataArray type="Float64" Name="y" format="binary" RangeMin="0" RangeMax="1">
-        AQAAAACAAACIAAAAOAAAAA==eF5jYEAGG+wh9AEofQJKX4DSV6D0DSh9B0o/gNKPoPQTKP0MSr+A0q+g9Bso/Q5Kf7AHAB2kEak=
-      </DataArray>
-      <DataArray type="Float64" Name="z" format="binary" RangeMin="0" RangeMax="1">
-        AQAAAACAAACIAAAAOAAAAA==eF5jYEAGG+wh9AEofQJKX4DSV6D0DSh9B0o/gNKPoPQTKP0MSr+A0q+g9Bso/Q5Kf7AHAB2kEak=
-      </DataArray>
-    </Coordinates>
   </Piece>
-  </RectilinearGrid>
+  </ImageData>
 </VTKFile>

examples/grid/material.yaml

@@ -9,19 +9,19 @@ phase:
     lattice: cF
     mechanical:
       output: [F, P, F_e, F_p, L_p, O]
-      elastic: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9}
+      elastic: {type: Hooke, C_11: 106.75e+9, C_12: 60.41e+9, C_44: 28.34e+9}
       plastic:
         type: phenopowerlaw
         N_sl: [12]
         a_sl: 2.25
         atol_xi: 1.0
         dot_gamma_0_sl: 0.001
-        h_0_sl_sl: 75e6
+        h_0_sl-sl: 75.e+6
-        h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+        h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
         n_sl: 20
         output: [xi_sl]
-        xi_0_sl: [31e6]
+        xi_0_sl: [31.e+6]
-        xi_inf_sl: [63e6]
+        xi_inf_sl: [63.e+6]
 
 material:
   - homogenization: SX

examples/grid/shearXY.yaml

@@ -6,7 +6,7 @@ solver:
 loadstep:
   - boundary_conditions:
       mechanical:
-        dot_F: [ [0, 0, 0], [1e-3, 0, 0], [0, 0, 0] ]
+        dot_F: [ [0, 0, 0], [1.e-3, 0, 0], [0, 0, 0] ]
     discretization:
       t: 60
       N: 120

examples/grid/shearZX.yaml

@@ -6,7 +6,7 @@ solver:
 loadstep:
   - boundary_conditions:
       mechanical:
-        dot_F: [[0, 0, 1e-3], [0, 0, 0], [0, 0, 0]]
+        dot_F: [[0, 0, 1.e-3], [0, 0, 0], [0, 0, 0]]
     discretization:
       t: 60
       N: 120

examples/mesh/material.yaml

@@ -8,21 +8,26 @@ phase:
     lattice: cF
     mechanical:
       output: [F, P, F_e, F_p, L_p]
-      elastic: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9}
+      elastic: {type: Hooke, C_11: 106.75e+9, C_12: 60.41e+9, C_44: 28.34e+9}
       plastic:
         type: phenopowerlaw
         N_sl: [12]
         a_sl: 2.25
         atol_xi: 1.0
         dot_gamma_0_sl: 0.001
-        h_0_sl_sl: 75e6
+        h_0_sl-sl: 75.e+6
-        h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+        h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
         n_sl: 20
         output: [xi_sl]
-        xi_0_sl: [31e6]
+        xi_0_sl: [31.e+6]
-        xi_inf_sl: [63e6]
+        xi_inf_sl: [63.e+6]
 
 material:
+  - constituents:
+      - O: [1., 0., 0., 0.] # dummy material
+        v: 1.0
+        phase: Aluminum
+    homogenization: SX
   - constituents:
       - O: [0.12807292351503236, 0.22200469518411023, 0.6352813278477609, -0.7285114110750144]
         v: 1.0

examples/mesh/tensionZ.load

@@ -1,9 +1,13 @@
 #initial elastic step
 $Loadcase 1 time 0.0005 incs 1 frequency 5
  Face 1 X 0.01
- Face 2 X 0.00
+ Face 2 X 0.0
+ Face 2 Y 0.0
+ Face 2 Z 0.0
 $EndLoadcase
 $Loadcase 2 time 10.0 incs 200 frequency 5
  Face 1 X 0.01
- Face 2 X 0.00
+ Face 2 X 0.0
+ Face 2 Y 0.0
+ Face 2 Z 0.0
 $EndLoadcase

install/MarcMentat/2020/Marc_tools/comp_damask_hmp.patch

@@ -0,0 +1,48 @@
+--- 
++++ 
+@@ -6,18 +6,27 @@
+ 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.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTHIGHMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,12 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod

install/MarcMentat/2020/Marc_tools/comp_damask_lmp.patch

@@ -0,0 +1,48 @@
+--- 
++++ 
+@@ -6,18 +6,27 @@
+ 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.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANLOWMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,12 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod

install/MarcMentat/2020/Marc_tools/comp_damask_mp.patch

@@ -0,0 +1,48 @@
+--- 
++++ 
+@@ -6,18 +6,27 @@
+ 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.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,12 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod

install/MarcMentat/2020/Marc_tools/include_linux64.patch

@@ -0,0 +1,113 @@
+--- 
++++ 
+@@ -95,6 +95,11 @@
+ else
+  FCOMPROOT=
+ fi
++
++# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
++H5FC="$(h5fc -shlib -show)"
++HDF5_LIB=${H5FC//ifort/}
++FCOMP="$H5FC -DDAMASK_HDF5"
+ 
+ # AEM
+ if test "$MARCDLLOUTDIR" = ""; then
+@@ -390,8 +395,8 @@
+   I8DEFINES=
+   I8CDEFINES=
+ else
+-  I8FFLAGS="-i8"
+-  I8DEFINES="-DI64"
++  I8FFLAGS="-i8 -integer-size 64"
++  I8DEFINES="-DI64 -DINT=8"
+   I8CDEFINES="-U_DOUBLE -D_SINGLE"
+ fi
+ 
+@@ -498,7 +503,7 @@
+ PROFILE=" $PROFILE -pg"
+ fi
+ 
+-FORT_OPT="-c -assume byterecl -safe_cray_ptr -mp1 -WB -fp-model source"
++FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name  -safe_cray_ptr -mp1 -WB -fp-model source"
+ if test "$MTHREAD" = "OPENMP"
+ then
+   FORT_OPT=" $FORT_OPT -qopenmp"
+@@ -511,7 +516,7 @@
+   FORT_OPT=" $FORT_OPT -save -zero"
+ fi
+ if test "$MARCHDF_HDF" = "HDF"; then
+-  FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
++  FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
+ fi
+ 
+ FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -524,6 +529,30 @@
+   $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
+ #  for compiling free form f90 files. high opt, integer(4)
+ FORTF90="$FCOMP -c -O3"
++
++# determine DAMASK version
++if test -n "$DAMASK_USER"; then
++  DAMASKROOT=`dirname $DAMASK_USER`/..
++  read DAMASKVERSION < $DAMASKROOT/VERSION
++  DAMASKVERSION="'"$DAMASKVERSION"'"
++else
++  DAMASKVERSION="'N/A'"
++fi
++
++
++# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
++DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -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=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
++DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -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=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
++DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -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=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
+ 
+ if test "$MARCDEBUG" = "ON"
+ then
+@@ -697,16 +726,16 @@
+ fi
+ 
+ if test "$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 $MUMPSSOLVERLIBS2 -Wl,--end-group"
++ MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a  -Wl,--start-group $MARC_MKL/libmkl_intel_lp64.a  $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_lp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
++else
++ MKLLIB="$MARC_MKL/libmkl_scalapack_ilp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_ilp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
+ fi
+ 
+ SECLIBS="-L$MARC_LIB -llapi"
+ 
+ SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+   $MKLLIB -L$MARC_MKL -liomp5 \
+-  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $HDF_LIBS $SOLVER2LIBS"
++  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $HDF5_LIB $SOLVER2LIBS"
+ 
+ SOLVERLIBS_DLL=${SOLVERLIBS}
+ if test "$AEM_DLL" -eq 1
+@@ -734,7 +763,7 @@
+  OPENSSL=NONE
+ fi
+ 
+-SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib"
++SYSLIBS=" $OPENMP -lpthread -cxxlib"
+ 
+ # Uncomment the following lines to turn on the trace and comment out the next 4 lines
+ # if test $MPITYPE = intelmpi
+@@ -744,7 +773,7 @@
+ # fi
+ if test $MPITYPE = intelmpi
+ then
+- SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -shared-intel -cxxlib"
++ SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -cxxlib"
+ fi
+ 
+ 

install/MarcMentat/2020/Marc_tools/run_damask_hmp.patch

@@ -0,0 +1,662 @@
+--- 
++++ 
+@@ -298,7 +298,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; 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)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -399,7 +415,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -568,7 +584,7 @@
+ 		    justlist=yes
+ 		;;
+                 -fe* | -FE*)
+-                    feature=$value
++		    feature=$value
+ 
+ 		;;
+ 		-pr* | -PR*)
+@@ -664,50 +680,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        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
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$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
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1188,12 +1173,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1367,7 +1352,7 @@
+     else
+ 	error="$error
+ job id required"
+-    fi
++fi
+ fi
+ 
+ case $qid in
+@@ -1508,7 +1493,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1540,7 +1525,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1663,7 +1648,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1672,50 +1657,19 @@
+                       user=
+                     ;;
+                     *)
+-                      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
++                      user=$value
+                       case $user in
+-                         \/*)
+-                           ;;
+-                         *)
++                        \/*)
++                        ;;
++                        *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+-                           ;;
+-                      esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$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        
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2256,11 +2210,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2373,7 +2328,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3256,44 +3211,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$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=$usermoext.o
+     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
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3313,7 +3251,8 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
+-    $SFLIB \
++    $DAMASK   \
++    $SFLIB  \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+     $SECLIBS      || \
+@@ -3326,6 +3265,8 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3372,7 +3313,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3538,7 +3479,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3551,21 +3492,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user 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.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3575,39 +3516,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 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
+ 
+ 
+@@ -3627,7 +3556,8 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
+-  $SFLIB \
++  $DAMASK \
++  $SFLIB  \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+   $SECLIBS    || \
+@@ -3668,6 +3598,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3726,42 +3658,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3886,7 +3818,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3899,20 +3831,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3922,37 +3854,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3972,6 +3892,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4012,7 +3933,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4052,7 +3974,7 @@
+   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
+ fi
+ 
+-$RUN_JOB 
++    $RUN_JOB 
+ 
+ if test $nprocd -gt 1
+ then
+@@ -4096,42 +4018,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2020/Marc_tools/run_damask_lmp.patch

@@ -0,0 +1,662 @@
+--- 
++++ 
+@@ -298,7 +298,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; 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)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -399,7 +415,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -568,7 +584,7 @@
+ 		    justlist=yes
+ 		;;
+                 -fe* | -FE*)
+-                    feature=$value
++		    feature=$value
+ 
+ 		;;
+ 		-pr* | -PR*)
+@@ -664,50 +680,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        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
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$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
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1188,12 +1173,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1367,7 +1352,7 @@
+     else
+ 	error="$error
+ job id required"
+-    fi
++fi
+ fi
+ 
+ case $qid in
+@@ -1508,7 +1493,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1540,7 +1525,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1663,7 +1648,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1672,50 +1657,19 @@
+                       user=
+                     ;;
+                     *)
+-                      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
++                      user=$value
+                       case $user in
+-                         \/*)
+-                           ;;
+-                         *)
++                        \/*)
++                        ;;
++                        *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+-                           ;;
+-                      esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$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        
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2256,11 +2210,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2373,7 +2328,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3256,44 +3211,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$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=$usermoext.o
+     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
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3313,7 +3251,8 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
+-    $SFLIB \
++    $DAMASK   \
++    $SFLIB  \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+     $SECLIBS      || \
+@@ -3326,6 +3265,8 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3372,7 +3313,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3538,7 +3479,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3551,21 +3492,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user 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.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3575,39 +3516,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 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
+ 
+ 
+@@ -3627,7 +3556,8 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
+-  $SFLIB \
++  $DAMASK \
++  $SFLIB  \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+   $SECLIBS    || \
+@@ -3668,6 +3598,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3726,42 +3658,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3886,7 +3818,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3899,20 +3831,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3922,37 +3854,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3972,6 +3892,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4012,7 +3933,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4052,7 +3974,7 @@
+   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
+ fi
+ 
+-$RUN_JOB 
++    $RUN_JOB 
+ 
+ if test $nprocd -gt 1
+ then
+@@ -4096,42 +4018,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2020/Marc_tools/run_damask_mp.patch

@@ -0,0 +1,662 @@
+--- 
++++ 
+@@ -298,7 +298,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; 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)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -399,7 +415,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -568,7 +584,7 @@
+ 		    justlist=yes
+ 		;;
+                 -fe* | -FE*)
+-                    feature=$value
++		    feature=$value
+ 
+ 		;;
+ 		-pr* | -PR*)
+@@ -664,50 +680,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        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
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$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
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -1188,12 +1173,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1367,7 +1352,7 @@
+     else
+ 	error="$error
+ job id required"
+-    fi
++fi
+ fi
+ 
+ case $qid in
+@@ -1508,7 +1493,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1540,7 +1525,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1663,7 +1648,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1672,50 +1657,19 @@
+                       user=
+                     ;;
+                     *)
+-                      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
++                      user=$value
+                       case $user in
+-                         \/*)
+-                           ;;
+-                         *)
++                        \/*)
++                        ;;
++                        *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+-                           ;;
+-                      esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$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        
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2256,11 +2210,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2373,7 +2328,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3256,44 +3211,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$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=$usermoext.o
+     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
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3313,7 +3251,8 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
+-    $SFLIB \
++    $DAMASK   \
++    $SFLIB  \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+     $SECLIBS      || \
+@@ -3326,6 +3265,8 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3372,7 +3313,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3538,7 +3479,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3551,21 +3492,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user 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.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3575,39 +3516,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 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
+ 
+ 
+@@ -3627,7 +3556,8 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
+-  $SFLIB \
++  $DAMASK \
++  $SFLIB  \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+   $SECLIBS    || \
+@@ -3668,6 +3598,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3726,42 +3658,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3886,7 +3818,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3899,20 +3831,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3922,37 +3854,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3972,6 +3892,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4012,7 +3933,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4052,7 +3974,7 @@
+   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
+ fi
+ 
+-$RUN_JOB 
++    $RUN_JOB 
+ 
+ if test $nprocd -gt 1
+ then
+@@ -4096,42 +4018,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2020/Mentat_bin/edit_window.patch

@@ -0,0 +1,24 @@
+--- 
++++ 
+@@ -1,18 +1,5 @@
+ #!/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.
++# This script opens a window running an editor.
++# The command to invoke the editor is specified during DAMASK installation
+ 
+-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 $*
++%EDITOR% $*

install/MarcMentat/2020/Mentat_bin/submit4.patch

@@ -0,0 +1,42 @@
+--- 
++++ 
+@@ -4,7 +4,8 @@
+ # Normal exit status is 0.
+ #
+ 
+-DIR=/tmp/msc/marc2020
++DIR=%INSTALLDIR%/marc2020
++
+ if test $MARCDIR1
+ then
+  DIR=$MARCDIR1
+@@ -59,10 +60,10 @@
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -87,6 +88,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -181,7 +183,7 @@
+ unset PYTHONHOME
+ unset PYTHONPATH
+ 
+-"${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++"${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                         $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                         $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                         $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1

install/MarcMentat/2020/Mentat_bin/submit5.patch

@@ -0,0 +1,42 @@
+--- 
++++ 
+@@ -4,7 +4,8 @@
+ # Normal exit status is 0.
+ #
+ 
+-DIR=/tmp/msc/marc2020
++DIR=%INSTALLDIR%/marc2020
++
+ if test $MARCDIR1
+ then
+  DIR=$MARCDIR1
+@@ -59,10 +60,10 @@
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -87,6 +88,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -181,7 +183,7 @@
+ unset PYTHONHOME
+ unset PYTHONPATH
+ 
+-"${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++"${DIR}/tools/run_damask_mp" $slv -j $job -v n -b y $nprocds $nprocd \
+                         $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                         $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                         $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1

install/MarcMentat/2020/Mentat_bin/submit6.patch

@@ -0,0 +1,42 @@
+--- 
++++ 
+@@ -4,7 +4,8 @@
+ # Normal exit status is 0.
+ #
+ 
+-DIR=/tmp/msc/marc2020
++DIR=%INSTALLDIR%/marc2020
++
+ if test $MARCDIR1
+ then
+  DIR=$MARCDIR1
+@@ -59,10 +60,10 @@
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -87,6 +88,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -181,7 +183,7 @@
+ unset PYTHONHOME
+ unset PYTHONPATH
+ 
+-"${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++"${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                         $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                         $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                         $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1

install/MarcMentat/2020/Mentat_menus/job_run.ms.patch

@@ -0,0 +1,156 @@
+--- 
++++ 
+@@ -260,10 +260,17 @@
+       }
+       button {
+        position +25 =
+-       size 25 4
++       size 18 4
+        text "ADVANCED JOB SUBMISSION"
+        help "job_run#Job Submission And Control"
+        popmenu job_submit_adv_pm
++      }
++      button {
++       position +18 =
++       size 7 4
++       text "DAMASK"
++       help "damask_run#Job Submission And Control"
++       popmenu damask
+       }
+       button {
+        position 0 +4
+@@ -1123,6 +1130,134 @@
+  mode permanent
+ }
+ 
++#--------------------------------------------------------------------------------------------------
++popmenu damask {
++
++#ifdef QT_MENTAT
++ text "DAMASK.MPIE.DE"
++#endif
++
++ group {
++#ifndef QT_MENTAT
++  label {
++   position 0 0
++   size 50 4
++   text "DAMASK.MPIE.DE"
++  }
++#endif
++
++  label {
++   position 1 6
++   size 13   6
++   text "Optimzation"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +13 =
++   size 20 6
++   text "write Input"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +18 =
++   size 30 6
++   text "do not write Inp."
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O2 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 4 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 4 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O1 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 5 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 5 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O0 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 6 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 6 *monitor_job"
++  }
++
++  popdown {
++   position 19 +8
++   size 12 8
++   text "CANCEL"
++  }
++}
++
++ window {
++  parent mentat
++  origin 38 8
++#ifdef DCOM
++  size 50 100
++#else
++  size 50 94
++#endif
++  background_color body
++  border_width 1
++  border_color border
++  buffering single
++ }
++ mode permanent
++}
+ 
+ #--------------------------------------------------------------------------------------------------
+ popmenu job_exit_msg_pm {

install/MarcMentat/2021.2/Marc_tools/comp_damask_hmp.patch

@@ -0,0 +1,48 @@
+--- 
++++ 
+@@ -6,18 +6,27 @@
+ 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.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTHIGHMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,12 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod

install/MarcMentat/2021.2/Marc_tools/comp_damask_lmp.patch

@@ -0,0 +1,48 @@
+--- 
++++ 
+@@ -6,18 +6,27 @@
+ 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.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANLOWMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,12 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod

install/MarcMentat/2021.2/Marc_tools/comp_damask_mp.patch

@@ -0,0 +1,48 @@
+--- 
++++ 
+@@ -6,18 +6,27 @@
+ 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.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,12 @@
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod

install/MarcMentat/2021.2/Marc_tools/include_linux64.patch

@@ -0,0 +1,101 @@
+--- 
++++ 
+@@ -118,6 +118,11 @@
+ if test "$MSCCOSIM_VERSION" = ""; then
+   MSCCOSIM_VERSION="2020"
+ fi
++
++# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
++H5FC="$(h5fc -shlib -show)"
++HDF5_LIB=${H5FC//ifort/}
++FCOMP="$H5FC -DDAMASK_HDF5"
+ 
+ # AEM
+ if test "$MARCDLLOUTDIR" = ""; then
+@@ -439,8 +444,8 @@
+   I8DEFINES=
+   I8CDEFINES=
+ else
+-  I8FFLAGS="-i8"
+-  I8DEFINES="-DI64"
++  I8FFLAGS="-i8 -integer-size 64"
++  I8DEFINES="-DI64 -DINT=8"
+   I8CDEFINES="-U_DOUBLE -D_SINGLE"
+ fi
+ 
+@@ -556,7 +561,7 @@
+ PROFILE=" $PROFILE -pg"
+ fi
+ 
+-FORT_OPT="-c -assume byterecl -safe_cray_ptr -mp1 -WB -fp-model source"
++FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name  -safe_cray_ptr -mp1 -WB -fp-model source"
+ if test "$MTHREAD" = "OPENMP"
+ then
+   FORT_OPT=" $FORT_OPT -qopenmp"
+@@ -569,7 +574,7 @@
+   FORT_OPT=" $FORT_OPT -save -zero"
+ fi
+ if test "$MARCHDF_HDF" = "HDF"; then
+-  FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
++  FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
+ fi
+ 
+ FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -582,6 +587,30 @@
+   $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
++DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -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=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -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=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -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=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
+ 
+ if test "$MARCDEBUG" = "ON"
+ then
+@@ -739,7 +768,7 @@
+ 
+ SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+   -L$MARC_MKL \
+-  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs $HDF_LIBS $SOLVER2LIBS"
++  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs $HDF5_LIB $SOLVER2LIBS"
+ 
+ SOLVERLIBS_DLL=${SOLVERLIBS}
+ if test "$AEM_DLL" -eq 1
+@@ -762,7 +791,7 @@
+  OPENSSL=NONE
+ fi
+ 
+-SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib"
++SYSLIBS=" $OPENMP -lpthread -cxxlib"
+ 
+ # Uncomment the following lines to turn on the trace and comment out the next 4 lines
+ # if test $MPITYPE = intelmpi
+@@ -772,7 +801,7 @@
+ # fi
+ if test $MPITYPE = intelmpi
+ then
+- SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -shared-intel -cxxlib"
++ SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -cxxlib"
+ fi
+ 
+ if test "$ZLIB" = "ZLIB"; then

install/MarcMentat/2021.2/Marc_tools/run_damask_hmp.patch

@@ -0,0 +1,708 @@
+--- 
++++ 
+@@ -302,7 +302,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; 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)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -403,7 +419,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -571,7 +587,7 @@
+ 		    justlist=yes
+ 		;;
+                 -fe* | -FE*)
+-                    feature=$value
++		    feature=$value
+ 
+ 		;;
+ 		-pr* | -PR*)
+@@ -667,50 +683,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        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
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$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
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -730,19 +715,19 @@
+ 				;;
+ 			esac
+ 		;;
+-                -dl | -DL)
+-                        case $value in
+-                                y* | Y*)
+-                                deletelog=yes
+-                                ;;
+-                                n* | N*)
+-                                deletelog=no
+-                                ;;
+-                                *)
+-                                ;;
+-                        esac
+-
+-                ;;
++        -dl | -DL)
++            case $value in
++                    y* | Y*)
++                    deletelog=yes
++                    ;;
++                    n* | N*)
++                    deletelog=no
++                    ;;
++                    *)
++                    ;;
++            esac
++
++        ;;
+ 		-at | -AT)
+ 			att=$value
+ 		;;
+@@ -1190,12 +1175,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1369,7 +1354,7 @@
+     else
+ 	error="$error
+ job id required"
+-    fi
++fi
+ fi
+ 
+ case $qid in
+@@ -1514,7 +1499,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1545,7 +1530,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1668,7 +1653,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1677,50 +1662,19 @@
+                       user=
+                     ;;
+                     *)
+-                      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
++                      user=$value
+                       case $user in
+-                         \/*)
+-                           ;;
+-                         *)
++                        \/*)
++                        ;;
++                        *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+-                           ;;
+-                      esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$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        
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2255,11 +2209,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2372,7 +2327,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3255,44 +3210,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$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=$usermoext.o
+     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
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3312,10 +3250,11 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
+-    $SFLIB \
++    $DAMASK   \
++    $SFLIB  \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+-    $SECLIBS  || \
++    $SECLIBS      || \
+     {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -3325,6 +3264,8 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3371,7 +3312,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3537,7 +3478,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3550,21 +3491,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user 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.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3574,39 +3515,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 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
+ 
+ 
+@@ -3626,10 +3555,11 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
+-  $SFLIB \
++  $DAMASK \
++  $SFLIB  \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+-  $SECLIBS  || \
++  $SECLIBS    || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     echo "         $PRODUCT Exit number 3"
+@@ -3667,6 +3597,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3725,42 +3657,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3885,7 +3817,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3898,20 +3830,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3921,37 +3853,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3971,10 +3891,11 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+-  $SECLIBS  || \
++  $SECLIBS         || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -4011,7 +3932,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4051,7 +3973,7 @@
+   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
+ fi
+ 
+-$RUN_JOB 
++    $RUN_JOB 
+ 
+ if test $nprocd -gt 1
+ then
+@@ -4095,42 +4017,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2021.2/Marc_tools/run_damask_lmp.patch

@@ -0,0 +1,708 @@
+--- 
++++ 
+@@ -302,7 +302,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; 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)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -403,7 +419,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -571,7 +587,7 @@
+ 		    justlist=yes
+ 		;;
+                 -fe* | -FE*)
+-                    feature=$value
++		    feature=$value
+ 
+ 		;;
+ 		-pr* | -PR*)
+@@ -667,50 +683,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        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
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$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
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -730,19 +715,19 @@
+ 				;;
+ 			esac
+ 		;;
+-                -dl | -DL)
+-                        case $value in
+-                                y* | Y*)
+-                                deletelog=yes
+-                                ;;
+-                                n* | N*)
+-                                deletelog=no
+-                                ;;
+-                                *)
+-                                ;;
+-                        esac
+-
+-                ;;
++        -dl | -DL)
++            case $value in
++                    y* | Y*)
++                    deletelog=yes
++                    ;;
++                    n* | N*)
++                    deletelog=no
++                    ;;
++                    *)
++                    ;;
++            esac
++
++        ;;
+ 		-at | -AT)
+ 			att=$value
+ 		;;
+@@ -1190,12 +1175,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1369,7 +1354,7 @@
+     else
+ 	error="$error
+ job id required"
+-    fi
++fi
+ fi
+ 
+ case $qid in
+@@ -1514,7 +1499,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1545,7 +1530,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1668,7 +1653,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1677,50 +1662,19 @@
+                       user=
+                     ;;
+                     *)
+-                      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
++                      user=$value
+                       case $user in
+-                         \/*)
+-                           ;;
+-                         *)
++                        \/*)
++                        ;;
++                        *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+-                           ;;
+-                      esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$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        
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2255,11 +2209,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2372,7 +2327,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3255,44 +3210,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$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=$usermoext.o
+     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
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3312,10 +3250,11 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
+-    $SFLIB \
++    $DAMASK   \
++    $SFLIB  \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+-    $SECLIBS  || \
++    $SECLIBS      || \
+     {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -3325,6 +3264,8 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3371,7 +3312,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3537,7 +3478,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3550,21 +3491,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user 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.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3574,39 +3515,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 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
+ 
+ 
+@@ -3626,10 +3555,11 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
+-  $SFLIB \
++  $DAMASK \
++  $SFLIB  \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+-  $SECLIBS  || \
++  $SECLIBS    || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     echo "         $PRODUCT Exit number 3"
+@@ -3667,6 +3597,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3725,42 +3657,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3885,7 +3817,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3898,20 +3830,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3921,37 +3853,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3971,10 +3891,11 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+-  $SECLIBS  || \
++  $SECLIBS         || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -4011,7 +3932,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4051,7 +3973,7 @@
+   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
+ fi
+ 
+-$RUN_JOB 
++    $RUN_JOB 
+ 
+ if test $nprocd -gt 1
+ then
+@@ -4095,42 +4017,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2021.2/Marc_tools/run_damask_mp.patch

@@ -0,0 +1,708 @@
+--- 
++++ 
+@@ -302,7 +302,23 @@
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; 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)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -403,7 +419,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -571,7 +587,7 @@
+ 		    justlist=yes
+ 		;;
+                 -fe* | -FE*)
+-                    feature=$value
++		    feature=$value
+ 
+ 		;;
+ 		-pr* | -PR*)
+@@ -667,50 +683,19 @@
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        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
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$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
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -730,19 +715,19 @@
+ 				;;
+ 			esac
+ 		;;
+-                -dl | -DL)
+-                        case $value in
+-                                y* | Y*)
+-                                deletelog=yes
+-                                ;;
+-                                n* | N*)
+-                                deletelog=no
+-                                ;;
+-                                *)
+-                                ;;
+-                        esac
+-
+-                ;;
++        -dl | -DL)
++            case $value in
++                    y* | Y*)
++                    deletelog=yes
++                    ;;
++                    n* | N*)
++                    deletelog=no
++                    ;;
++                    *)
++                    ;;
++            esac
++
++        ;;
+ 		-at | -AT)
+ 			att=$value
+ 		;;
+@@ -1190,12 +1175,12 @@
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1369,7 +1354,7 @@
+     else
+ 	error="$error
+ job id required"
+-    fi
++fi
+ fi
+ 
+ case $qid in
+@@ -1514,7 +1499,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1545,7 +1530,7 @@
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1668,7 +1653,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1677,50 +1662,19 @@
+                       user=
+                     ;;
+                     *)
+-                      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
++                      user=$value
+                       case $user in
+-                         \/*)
+-                           ;;
+-                         *)
++                        \/*)
++                        ;;
++                        *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+-                           ;;
+-                      esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$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        
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2255,11 +2209,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2372,7 +2327,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3255,44 +3210,27 @@
+     echo
+     if test "$user"
+     then
+-        userobj=$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=$usermoext.o
+     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
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3312,10 +3250,11 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
+-    $SFLIB \
++    $DAMASK   \
++    $SFLIB  \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+-    $SECLIBS  || \
++    $SECLIBS      || \
+     {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -3325,6 +3264,8 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3371,7 +3312,7 @@
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3537,7 +3478,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3550,21 +3491,21 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user 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.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3574,39 +3515,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 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
+ 
+ 
+@@ -3626,10 +3555,11 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
+-  $SFLIB \
++  $DAMASK \
++  $SFLIB  \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+-  $SECLIBS  || \
++  $SECLIBS    || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     echo "         $PRODUCT Exit number 3"
+@@ -3667,6 +3597,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3725,42 +3657,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3885,7 +3817,7 @@
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3898,20 +3830,20 @@
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $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"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3921,37 +3853,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
+-    userobj=$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
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3971,10 +3891,11 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+-  $SECLIBS  || \
++  $SECLIBS         || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -4011,7 +3932,8 @@
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4051,7 +3973,7 @@
+   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
+ fi
+ 
+-$RUN_JOB 
++    $RUN_JOB 
+ 
+ if test $nprocd -gt 1
+ then
+@@ -4095,42 +4017,42 @@
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
++fi
+ fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then

install/MarcMentat/2021.2/Mentat_bin/edit_window.patch

@@ -0,0 +1,24 @@
+--- 
++++ 
+@@ -1,18 +1,5 @@
+ #!/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.
++# This script opens a window running an editor.
++# The command to invoke the editor is specified during DAMASK installation
+ 
+-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 $*
++%EDITOR% $*