Merge branch 'development' into clean-MPI-exit

.gitattributes

@@ -14,7 +14,7 @@
 # ignore files from MSC.Marc in language statistics
 install/MarcMentat/**     linguist-vendored
 src/Marc/include/*             linguist-vendored
-install/MarcMentat/apply_DAMASK_modifications.py linguist-vendored=false
+install/MarcMentat/MSC_modifications.py linguist-vendored=false
 
 # ignore reference files for tests in language statistics
 python/tests/reference/**           linguist-vendored

.github/workflows/Fortran.yml

@@ -2,7 +2,7 @@ name: Grid and Mesh Solver
 on: [push]
 
 env:
-  PETSC_VERSION: '3.17.1'
+  PETSC_VERSION: '3.18.2'
   HOMEBREW_NO_ANALYTICS: 'ON'     # Make Homebrew installation a little quicker
   HOMEBREW_NO_AUTO_UPDATE: 'ON'
   HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
@@ -11,24 +11,23 @@ env:
 
 jobs:
 
-  gcc:
+  gcc_ubuntu:
 
-    runs-on: ${{ matrix.os }}
+    runs-on: ubuntu-22.04
 
     strategy:
       matrix:
-        os: [ubuntu-latest, macos-latest]
+        gcc_v: [9, 10, 11, 12]
-        gcc_v: [9, 10, 11]      # Version of GCC compilers
+      fail-fast: false
 
     env:
       GCC_V: ${{ matrix.gcc_v }}
 
     steps:
 
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
-      - name: GCC - Install (Linux)
+      - name: GCC - Install
-        if: contains( matrix.os, 'ubuntu')
         run: |
           sudo add-apt-repository ppa:ubuntu-toolchain-r/test
           sudo apt-get update
@@ -38,15 +37,9 @@ jobs:
           --slave /usr/bin/g++      g++      /usr/bin/g++-${GCC_V} \
           --slave /usr/bin/gcov     gcov     /usr/bin/gcov-${GCC_V}
 
-      - name: GCC - Install (macOS)
-        if: contains( matrix.os, 'macos')
-        run: |
-          brew install gcc@${GCC_V} || brew upgrade gcc@${GCC_V} || true
-          brew link gcc@${GCC_V}
-
       - name: PETSc - Cache download
         id: petsc-download
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: download
           key: petsc-${{ env.PETSC_VERSION }}.tar.gz
@@ -63,28 +56,19 @@ jobs:
           export PETSC_ARCH=gcc${GCC_V}
           printenv >> $GITHUB_ENV
 
-      - name: PETSc - Cache installation
+      - name: PETSc - Cache Installation
         id: petsc-install
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: petsc-${{ env.PETSC_VERSION }}
-          key: petsc-${{ env.PETSC_VERSION }}-${{ matrix.os }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
+          key: petsc-${{ env.PETSC_VERSION }}-gcc${{ matrix.gcc_v }}-${{ hashFiles('**/petscversion.h') }}
 
-      - name: PETSc - Install (Linux)
+      - name: PETSc - Installation
-        if: contains( matrix.os, 'ubuntu')
         run: |
           cd petsc-${PETSC_VERSION}
           ./configure --with-fc=gfortran --with-cc=gcc --with-cxx=g++ \
-          --download-mpich --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
+          --download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib \
-          --with-mpi-f90module-visibility=0
+          --with-mpi-f90module-visibility=1
-          make all
-
-      - name: PETSc - Install (macOS)
-        if: contains( matrix.os, 'macos')
-        run: |
-          cd petsc-${PETSC_VERSION}
-          ./configure --with-fc=gfortran-${GCC_V} --with-cc=gcc-${GCC_V} --with-cxx=g++-${GCC_V} \
-          --download-openmpi --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
           make all
 
       - name: DAMASK - Compile
@@ -100,19 +84,21 @@ jobs:
         run: |
           ./bin/DAMASK_grid -l tensionX.yaml -g 20grains16x16x16.vti -w examples/grid
 
+
   intel:
 
-    runs-on: [ubuntu-latest]
+    runs-on: [ubuntu-22.04]
 
     strategy:
       matrix:
         intel_v: [classic, llvm]      # Variant of Intel compilers
+      fail-fast: false
 
     env:
       INTEL_V: ${{ matrix.intel_v }}
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
       - name: Intel - Install
         run: |
@@ -130,7 +116,7 @@ jobs:
 
       - name: PETSc - Cache download
         id: petsc-download
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: download
           key: petsc-${{ env.PETSC_VERSION }}.tar.gz
@@ -143,13 +129,15 @@ jobs:
       - name: PETSc - Prepare
         run: |
           tar -xf download/petsc-${PETSC_VERSION}.tar.gz -C .
+          sed -i "1718s/if not os.path.isfile(os.path.join(self.packageDir,'configure')):/if True:/g" \
+          ./petsc-${PETSC_VERSION}/config/BuildSystem/config/package.py
           export PETSC_DIR=${PWD}/petsc-${PETSC_VERSION}
           export PETSC_ARCH=intel-${INTEL_V}
           printenv >> $GITHUB_ENV
 
       - name: PETSc - Cache installation
         id: petsc-install
-        uses: actions/cache@v2
+        uses: actions/cache@v3
         with:
           path: petsc-${{ env.PETSC_VERSION }}
           key: petsc-${{ env.PETSC_VERSION }}-intel-${{ matrix.intel_v }}-${{ hashFiles('**/petscversion.h') }}
@@ -158,7 +146,10 @@ jobs:
         if: contains( matrix.intel_v, 'classic')
         run: |
           cd petsc-${PETSC_VERSION}
-          ./configure --with-fc=mpiifort --with-cc=mpiicc --with-cxx=mpiicpc \
+          ./configure \
+          --with-fc='mpiifort -fc=ifort -diag-disable=10441' \
+          --with-cc='mpiicc -cc=icc -diag-disable=10441' \
+          --with-cxx='mpiicpc -cxx=icpc -diag-disable=10441' \
           --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
           make all
 
@@ -166,7 +157,10 @@ jobs:
         if: contains( matrix.intel_v, 'llvm')
         run: |
           cd petsc-${PETSC_VERSION}
-          ./configure --with-fc=mpiifort --with-cc="mpiicc -cc=icx" --with-cxx="mpiicpc -cxx=icpx" \
+          ./configure \
+          --with-fc='mpiifort -fc=ifx' \
+          --with-cc='mpiicc -cc=icx' \
+          --with-cxx='mpiicpc -cxx=icpx' \
           --download-fftw --download-hdf5 --download-hdf5-fortran-bindings=1 --download-zlib
           make all
 

.github/workflows/Python.yml

@@ -9,22 +9,22 @@ jobs:
 
     strategy:
       matrix:
-        python-version: ['3.8', '3.9'] #, '3.10']
+        python-version: ['3.8', '3.9', '3.10']
         os: [ubuntu-latest, macos-latest, windows-latest]
       fail-fast: false
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
       - name: Set up Python ${{ matrix.python-version }}
-        uses: actions/setup-python@v2
+        uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
 
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
-          pip install pytest pandas scipy h5py vtk matplotlib pyyaml
+          pip install pytest pandas scipy h5py vtk matplotlib pyyaml build
 
       - name: Strip git hash (Unix)
         if: runner.os != 'Windows'
@@ -39,6 +39,13 @@ jobs:
           $VERSION,$_ = $VERSION -Split '-g',2,"simplematch"
           $VERSION | Out-File VERSION
 
+      - name: Build and Install
+        run: |
+          cd python
+          python -m build
+          python -m pip install dist/*.whl
+          python -c 'import damask;print(damask.__version__)'
+
       - name: Install and run unit tests (Unix)
         if: runner.os != 'Windows'
         run: |
@@ -56,7 +63,7 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v3
 
       - name: Install pytest
         run: |

.gitlab-ci.yml

@@ -47,9 +47,9 @@ variables:
   PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
   PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
   # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC: "FEM/MSC/2022.1"
+  MSC: "FEM/MSC/2022.4"
   IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
-  HDF5Marc: "HDF5/1.12.1/Intel-19.1.2"
+  HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
 
 
 ###################################################################################################
@@ -63,12 +63,19 @@ create_testroot:
 
 
 ###################################################################################################
+setuptools:
+  stage: python
+  script:
+    - sed -i 's/-[[:digit:]]*-.*//' VERSION
+    - cd python
+    - python3 -m build --wheel --no-isolation
+
 pytest:
   stage: python
   script:
     - cd python
-    - pytest --basetemp ${TESTROOT}/python -v --cov --cov-report=term
+    - pytest --basetemp ${TESTROOT}/python -v --cov
-    - coverage report --fail-under=90
+    - coverage report --fail-under=90 --show-missing
 
 mypy:
   stage: python

CMakeLists.txt

@@ -11,7 +11,7 @@ endif()
 project(Prerequisites LANGUAGES)
 set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig:$ENV{PKG_CONFIG_PATH}")
 pkg_check_modules(PETSC_MIN REQUIRED PETSc>=3.12.0 QUIET) #CMake does not support version range
-pkg_check_modules(PETSC REQUIRED PETSc<3.18.0)
+pkg_check_modules(PETSC REQUIRED PETSc<3.19.0)
 
 pkg_get_variable(CMAKE_Fortran_COMPILER PETSc fcompiler)
 pkg_get_variable(CMAKE_C_COMPILER PETSc ccompiler)
@@ -90,14 +90,21 @@ endif()
 
 
 list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
-if   (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
+if   (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
-    include(Compiler-Intel)
-elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
     include(Compiler-GNU)
+    set(Fortran_COMPILER_VERSION_MIN 9.1)
+elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
+    include(Compiler-Intel)
+    set(Fortran_COMPILER_VERSION_MIN 19)
 elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "IntelLLVM")
     include(Compiler-IntelLLVM)
+    set(Fortran_COMPILER_VERSION_MIN 19)
 else()
-    message(FATAL_ERROR "Compiler type(CMAKE_Fortran_COMPILER_ID) not recognized")
+    message(FATAL_ERROR "Compiler '${CMAKE_Fortran_COMPILER_ID}' not supported")
+endif()
+
+if(CMAKE_Fortran_COMPILER_VERSION VERSION_LESS Fortran_COMPILER_VERSION_MIN)
+    message(FATAL_ERROR "Version '${CMAKE_Fortran_COMPILER_VERSION}' of '${CMAKE_Fortran_COMPILER_ID}' is not supported")
 endif()
 
 file(STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_EXTERNAL_LIB REGEX "PETSC_EXTERNAL_LIB_BASIC = .*$?")

LICENSE

@@ -1,4 +1,4 @@
-Copyright 2011-2022 Max-Planck-Institut für Eisenforschung GmbH
+Copyright 2011-2023 Max-Planck-Institut für Eisenforschung GmbH
 
 DAMASK is free software: you can redistribute it and/or modify
 it under the terms of the GNU Affero General Public License as

PRIVATE

@@ -1 +1 @@
-Subproject commit a8bd47ad55125b477e6c03277ee38ce3998a66ca
+Subproject commit 547bfe56d67cba358a7bb9582f2f7c0e344befd8

VERSION

@@ -1 +1 @@
-3.0.0-alpha6-552-g938e8bd70
+3.0.0-alpha7-307-g6ee31e2ab

cmake/Compiler-Intel.cmake

@@ -29,8 +29,8 @@ set (LINKER_FLAGS   "${LINKER_FLAGS} -shared-intel")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
 # preprocessor
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
-# flush underflow to zero, automatically set if -O[1,2,3]
+# disable flush underflow to zero, will be set if -O[1,2,3]
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
 # disables warnings ...
@@ -95,8 +95,8 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
 #   ... for uninitialized variables.
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
 #   ... initializes stack local variables to an unusual value to aid error detection
-set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
-#   ... capture all floating-point exceptions, sets -ftz automatically
+#   ... capture all floating-point exceptions, need to overwrite -no-ftz
 
 # disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
 #set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")

cmake/Compiler-IntelLLVM.cmake

@@ -14,8 +14,8 @@ if (OPTIMIZATION STREQUAL "OFF" OR OPTIMIZATION STREQUAL "DEBUG")
 elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
   set (OPTIMIZATION_FLAGS    "-O2")
 elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
-  set (OPTIMIZATION_FLAGS    "-ipo -O3 -fp-model fast=2 -xHost")
+  #set (OPTIMIZATION_FLAGS    "-ipo -O3 -fp-model fast=2 -xHost") # ifx 2022.0 has problems with YAML types and IPO
-  # -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
+  set (OPTIMIZATION_FLAGS    "-O3 -fp-model fast=2 -xHost")
 endif ()
 
 # -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
@@ -29,8 +29,8 @@ set (LINKER_FLAGS   "${LINKER_FLAGS} -shared-intel")
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -fpp")
 # preprocessor
 
-set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
+set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
-# flush underflow to zero, automatically set if -O[1,2,3]
+# disable flush underflow to zero, will be set if -O[1,2,3]
 
 set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
 # disables warnings ...
@@ -95,8 +95,8 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
 #   ... for uninitialized variables.
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
 #   ... initializes stack local variables to an unusual value to aid error detection
-set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
+set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
-#   ... capture all floating-point exceptions, sets -ftz automatically
+#   ... capture all floating-point exceptions, need to overwrite -no-ftz
 
 # disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
 #set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")

examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml

@@ -1,62 +0,0 @@
-type: dislotwin
-output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, f_tr]
-
-# Slip
-N_sl: [12]
-b_sl: [2.56e-10]
-Q_sl: [3.5e-19]
-p_sl: [0.325]
-q_sl: [1.55]
-B: [0.001]
-i_sl: [30.0]
-
-rho_mob_0: [1.0e+12]
-rho_dip_0: [1.0]
-
-v_0: [1.0e+4]
-tau_0: [3.5e+8]
-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_tw-sl: [0.0] # ToDo: values not known
-
-# Twin
-N_tw: [12]
-b_tw: [1.40e-10]
-L_tw: 1.8e-7
-i_tw: 10.0
-t_tw: [5.0e-8]
-p_tw: [3.0] # A
-
-h_tw-tw: [0.0, 1.0] # ToDo: values not known
-h_sl-tw: [0.0, 1.0, 1.0] # ToDo: values not known
-
-# Transformation
-N_tr: [12]
-b_tr: [1.40e-10]
-L_tr: 1.8e-7
-i_tr: 3.0
-t_tr: [1.0e-7]
-p_tr: [3.0] # B
-V_mol: 7.09e-6
-Delta_G: 1.33343932e+02
-Delta_G,T: 2.56640412
-Delta_G,T^2: 1.49524179e-03
-
-h_tr-tr: [1.0, 1.0]          # guessing
-h_sl-tr: [0.0, 1.0, 1.0]     # guessing
-
-# Twin & Transformation
-T_ref: 298.15
-Gamma_sf: 2.89394017e-02
-Gamma_sf,T: 1.22823814e-04
-Gamma_sf,T^2: 1.47322968e-07
-x_c: 1.0e-9
-V_cs: 1.67e-29
-
-a_cF: 3.62e-10
-c/a_hP: 1.633
-
-# Slip & Twin & Transformation
-D: 2.0e-5

examples/config/numerics.yaml

@@ -80,4 +80,4 @@ commercialFEM:
 
 generic:
   random_seed:                 0            # fixed seeding for pseudo-random number generator, Default 0: use random seed.
-  residualStiffness:           1.0e-6       # non-zero residual damage.
+  phi_min:                     1.0e-6       # non-zero residual damage.

examples/config/phase/mechanical/eigen/thermalexpansion_AISI304.yaml

@@ -4,10 +4,11 @@ references:
   - R.H. Bogaard et al.,
     Thermochimica Acta 218:373-393, 1993,
     https://doi.org/10.1016/0040-6031(93)80437-F,
-    fit to Fig. 6 (T_min=100K, T_max=1400K)
+    fit to Fig. 6 (T_min=100K, T_max=1200K)
 
-A_11: 2.068e-08
+Alpha_11: 14.9e-6
-A_11,T: 1.579e-09
+Alpha_11,T: 1.838e-08
-A_11,T^2: 3.449e-13
+Alpha_11,T^2: -2.028e-11
+Alpha_11,T^3: 9.173e-15
 
 T_ref: 293.15

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 23.1e-6
+Alpha_11: 23.1e-6

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 14.e-6
+Alpha_11: 14.e-6

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

@@ -4,8 +4,8 @@ references:
   - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
     fit to image description (Scilab code)
 
-A_11: 12.70371e-6
+Alpha_11: 10.2e-6
-A_11,T: 7.54e-9
+Alpha_11,T: 1.260e-08
-A_11,T^2: -1.0e-11
+Alpha_11,T^2: -1.000e-11
 
-T_ref: 273.0
+T_ref: 293.15

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 17.e-6
+Alpha_11: 17.e-6

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 11.8e-6
+Alpha_11: 11.8e-6

examples/config/phase/mechanical/eigen/thermalexpansion_SiC-alpha.yaml

@@ -0,0 +1,16 @@
+type: thermalexpansion
+
+references:
+  - Z. Li and R.C. Bradt,
+    Journal of the American Ceramic Society 69(12):863-866, 1986,
+    https://doi.org/10.1111/j.1151-2916.1986.tb07385.x
+
+Alpha_11: 3.27e-6
+Alpha_11,T: 3.25e-9
+Alpha_11,T^2: -1.36e-12
+
+Alpha_33: 3.18e-6
+Alpha_33,T: 2.48e-9
+Alpha_33,T^2: -8.51e-13
+
+T_ref: 273.15

examples/config/phase/mechanical/eigen/thermalexpansion_SiC-beta.yaml

@@ -0,0 +1,12 @@
+type: thermalexpansion
+
+references:
+  - Z. Li and R.C. Bradt,
+    Journal of Materials Science 21:4366-4368, 1986,
+    https://doi.org/10.1007/BF01106557
+
+Alpha_11: 3.19e-6
+Alpha_11,T: 3.60e-9
+Alpha_11,T^2: -1.68e-12
+
+T_ref: 273.15

examples/config/phase/mechanical/eigen/thermalexpansion_Sn-beta.yaml

@@ -6,12 +6,12 @@ references:
     https://doi.org/10.1107/S0365110X62000742,
     fit to Tab. 2 (T_min=30ºC, T_max=210ºC)
 
-A_11: 1.639e-05
+Alpha_11: 16.4e-6
-A_11,T: 1.799e-08
+Alpha_11,T: 1.799e-08
-A_11,T^2: 1.734e-10
+Alpha_11,T^2: 1.734e-10
 
-A_33: 3.263e-05
+Alpha_33: 32.6e-6
-A_33,T: 1.387e-08
+Alpha_33,T: 1.387e-08
-A_33,T^2: 5.794e-10
+Alpha_33,T^2: 5.794e-10
 
 T_ref: 293.15

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

@@ -4,4 +4,4 @@ references:
   - https://en.wikipedia.org/wiki/Thermal_expansion,
     293.15K
 
-A_11: 4.5e-6
+Alpha_11: 4.5e-6

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

@@ -2,9 +2,9 @@ type: thermalexpansion
 
 references:
   - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
-    fit to image description (Scilab code)
+    fit to Scilab code for generating the image (T_min=100ºC, T_max=400ºC)
 
-A_11: 11.365e-6
+Alpha_11: 10.1e-6
-A_11,T: 5.0e-9
+Alpha_11,T: 5.000e-09
 
-T_ref: 273.0
+T_ref: 293.15

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

@@ -3,21 +3,23 @@ type: Hooke
 references:
   - J.R. Neighbours and G.A. Alers,
     Physical Review 111:707-712, 1958,
-    https://doi.org/10.1103/PhysRev.111.707
+    https://doi.org/10.1103/PhysRev.111.707,
+    fit to Tab. I (T_min=100K, T_max=300K)
   - Y.A. Chang and L. Himmel,
     Journal of Applied Physics 37:3567-3572, 1966,
-    https://doi.org/10.1063/1.1708903
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. II (T_min=300K, T_max=800K)
 
-C_11: 122.9e+9
+C_11: 124.1e+9
-C_11,T: -313.5e+5
+C_11,T: -3.148e+7
-C_11,T^2: -107.3e+2
+C_11,T^2: -6.594e+3
 
-C_12: 91.55e+9
+C_12: 93.7e+9
-C_12,T: -164.1e+5
+C_12,T: -1.657e+7
-C_12,T^2: -681.6e+1
+C_12,T^2: -4.220e+3
 
-C_44: 42.63e+9
+C_44: 46.4e+9
-C_44,T: -180.5e+5
+C_44,T: -1.775e+7
-C_44,T^2: -353.8e+1
+C_44,T^2: -1.973e+3
 
-T_ref: 300
+T_ref: 293.15

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

@@ -6,20 +6,20 @@ references:
     https://doi.org/10.1063/1.1713309,
     fit to Tab. I (T_min=100K, T_max=300K)
   - D. Gerlich and E.S. Fisher,
-    Journal of Physics and Chemistry of Solids 30:1197-1205, 1969
+    Journal of Physics and Chemistry of Solids 30:1197-1205, 1969,
     https://doi.org/10.1016/0022-3697(69)90377-1,
     fit to Tab. 2 (T_min=293K, T_max=900K)
 
 C_11: 106.9e+9
-C_11,T: -3.685e+7
+C_11,T: -3.691e+7
-C_11,T^2: -1.016e+4
+C_11,T^2: -9.790e+3
 
-C_12: 60.55e+9
+C_12: 60.5e+9
-C_12,T: -8.307e+6
+C_12,T: -8.412e+6
-C_12,T^2: -4.353e+3
+C_12,T^2: -3.972e+3
 
-C_44: 28.37e+9
+C_44: 28.4e+9
-C_44,T: -1.418e+7
+C_44,T: -1.413e+7
-C_44,T^2: -3.253e+3
+C_44,T^2: -3.408e+3
 
 T_ref: 293.15

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

@@ -1,11 +1,25 @@
 type: Hooke
 
 references:
-  - J.P. Hirth and J. Lothe,
+  - J.R. Neighbours and G.A. Alers,
-    Theory of Dislocations, 1982,
+    Physical Review 111:707-712, 1958,
-    John Wiley & Sons,
+    https://doi.org/10.1103/PhysRev.111.707,
-    page 837
+    fit to Tab. II (T_min=100K, T_max=300K)
+  - Y.A. Chang and L. Himmel,
+    Journal of Applied Physics 37:3567-3572, 1966,
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. III (T_min=300K, T_max=800K)
 
-C_11: 186.e+9
+C_11: 192.7e+9
-C_12: 157.e+9
+C_11,T: -3.472e+7
-C_44: 42.e+9
+C_11,T^2: 1.102e+3
+
+C_12: 163.2e+9
+C_12,T: -2.607e+7
+C_12,T^2: 2.397e+3
+
+C_44: 42.2e+9
+C_44,T: -1.172e+7
+C_44,T^2: -3.078e+3
+
+T_ref: 293.15

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

@@ -1,21 +1,25 @@
 type: Hooke
 
 references:
-  - W.C. Overton, Jr. and J. Gaffney,
+  - W.C. Overton Jr. and J. Gaffney,
     Physical Review 98(4):969-977, 1955,
     https://doi.org/10.1103/PhysRev.98.969,
     fit to Tab. I (T_min=100K, T_max=300K)
+  - Y.A. Chang and L. Himmel,
+    Journal of Applied Physics 37:3567-3572, 1966,
+    https://doi.org/10.1063/1.1708903,
+    fit to Tab. II (T_min=300K, T_max=800K)
 
-C_11: 168.6e+9
+C_11: 168.9e+9
-C_11,T: -3.779e+7
+C_11,T: -3.332e+7
-C_11,T^2: -2.536e+4
+C_11,T^2: -1.074e+4
 
-C_12: 121.5e+9
+C_12: 121.8e+9
-C_12,T: -1.632e+7
+C_12,T: -1.402e+7
-C_12,T^2: -1.116e+4
+C_12,T^2: -9.003e+3
 
-C_44: 75.59e+9
+C_44: 75.8e+9
-C_44,T: -2.912e+7
+C_44,T: -2.555e+7
-C_44,T^2: -1.669e+4
+C_44,T^2: -2.188e+3
 
 T_ref: 293.15

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

@@ -6,16 +6,16 @@ references:
     https://doi.org/10.1063/1.1661710
     fit to Tab. II (T_min=25ºC, T_max=880ºC)
 
-C_11: 232.1e+9
+C_11: 232.2e+9
-C_11,T: -4.678e+7
+C_11,T: -4.683e+7
-C_11,T^2: -5.762e+4
+C_11,T^2: -5.988e+4
 
-C_12: 135.9e+9
+C_12: 136.4e+9
-C_12,T: -1.695e+7
+C_12,T: -1.970e+7
-C_12,T^2: 1.555e+3
+C_12,T^2: 3.760e+3
 
 C_44: 117.0e+9
-C_44,T: -2.047e+7
+C_44,T: -2.015e+7
-C_44,T^2: -2.814e+2
+C_44,T^2: -7.485e+2
 
 T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_IN625.yaml

@@ -4,18 +4,15 @@ references:
   - Wang et al.,
     Materials Science and Engineering:A 674:406-412, 2016,
     https://doi.org/10.1016/j.msea.2016.08.010,
-    fitted to Tab. 2 (last 3 rows)
+    fit to Tab. 2 (last 3 rows)
 
-C_11: 243.3e+9
+C_11: 243.9e+9
-C_11,T: -6.380e+5
+C_11,T: -5.410e+7
-C_11,T^2: -8.362e+4
 
-C_12: 156.7e+9
+C_12: 157.0e+9
-C_12,T: 2.091e+7
+C_12,T: -9.352e+6
-C_12,T^2: -4.675e+4
 
-C_44: 117.8e+9
+C_44: 117.9e+9
-C_44,T: -3.800e+7
+C_44,T: -2.798e+7
-C_44,T^2: 1.587e+4
 
 T_ref: 293.15

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

@@ -6,23 +6,23 @@ references:
     https://doi.org/10.1103/PhysRev.107.972,
     fit to Tab. I (T_min=100K, T_max=300K)
 
-C_11: 59.50e+9
+C_11: 59.5e+9
 C_11,T: -1.930e+7
 C_11,T^2: -1.215e+4
 
-C_33: 61.72e+9
+C_12: 25.6e+9
-C_33,T: -2.175e+7
-C_33,T^2: -5.624e+3
-
-C_44: 16.46e+9
-C_44,T: -1.006e+7
-C_44,T^2: -7.692e+3
-
-C_12: 25.62e+9
 C_12,T: -2.216e+6
 C_12,T^2: -4.138e+3
 
-C_13: 21.46e+9
+C_44: 16.5e+9
+C_44,T: -1.006e+7
+C_44,T^2: -7.692e+3
+
+C_33: 61.7e+9
+C_33,T: -2.175e+7
+C_33,T^2: -5.624e+3
+
+C_13: 21.5e+9
 C_13,T: -1.921e+6
 C_13,T^2: -4.283e+3
 

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

@@ -7,15 +7,15 @@ references:
     fit to Tab. 2 (T_min=100K, T_max=700K)
 
 C_11: 251.0e+9
-C_11,T: -4.998e+7
+C_11,T: -4.967e+7
-C_11,T^2: -2.952e+4
+C_11,T^2: -3.327e+4
 
 C_12: 150.0e+9
-C_12,T: -4.269e+6
+C_12,T: -3.714e+6
-C_12,T^2: -6.429e+3
+C_12,T^2: -7.414e+3
 
 C_44: 123.7e+9
-C_44,T: -3.618e+7
+C_44,T: -3.621e+7
-C_44,T^2: -7.024e+3
+C_44,T^2: -8.017e+3
 
 T_ref: 293.15

examples/config/phase/mechanical/elastic/Hooke_Sn-beta.yaml

@@ -4,29 +4,24 @@ references:
   - J.A. Rayne and B.S. Chandrasekhar,
     Physical Review 120(5):1658-1663, 1960,
     https://doi.org/10.1103/PhysRev.120.1658,
-    fit to Fig. 2 (T_min=100K, T_max=300K) and Tab. IV (C_13, T_min=77K, T_max=300K)
+    fit to Tab. IV (T_min=77K, T_max=300K)
 
-C_11: 72.90e+9
+C_11: 72.6e+9
-C_11,T: -4.399e+7
+C_11,T: -4.135e+7
-C_11,T^2: -2.645e+4
 
-C_12: 59.27e+9
+C_12: 59.4e+9
-C_12,T: 1.058e+7
+C_12,T: 6.726e+6
-C_12,T^2: 1.002e+4
 
-C_13: 35.80e+9
+C_44: 22.2e+9
+C_44,T: -1.870e+7
+
+C_33: 88.8e+9
+C_33,T: -5.381e+7
+
+C_13: 35.8e+9
 C_13,T: -2.870e+6
 
-C_33: 88.78e+9
+C_66: 24.1e+9
-C_33,T: -5.250e+7
+C_66,T: -1.709e+7
-C_33,T^2: 3.546e+3
-
-C_44: 22.26e+9
-C_44,T: -1.982e+7
-C_44,T^2: -8.711e+3
-
-C_66: 24.18e+9
-C_66,T: -1.806e+7
-C_66,T^2: -4.112e+3
 
 T_ref: 293.15

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

@@ -0,0 +1,21 @@
+type: Hooke
+
+references:
+  - F.H. Featherston and J.R. Neighbours,
+    Physical Review 130(4):1324-1333, 1963,
+    https://doi.org/10.1103/PhysRev.130.1324,
+    fit to Tab. II (T_min=100K, T_max=300K)
+
+C_11: 523.6e+9
+C_11,T: -7.704e+7
+C_11,T^2: -1.562e+5
+
+C_12: 204.6e+9
+C_12,T: -2.485e+7
+C_12,T^2: -1.182e+5
+
+C_44: 160.7e+9
+C_44,T: -1.028e+7
+C_44,T^2: 1.291e+4
+
+T_ref: 293.15

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

@@ -4,30 +4,26 @@ references:
   - E.S. Fisher and C.J. Renken,
     Physical Review 135(2A):A482-A494, 1964,
     https://doi.org/10.1103/PhysRev.135.A482,
-    fit to Tab. IV (T_min=150K, T_max=250K)
+    fit to Tab. IV (T_min=77K, T_max=923K)
-  - H. Ogi et al.,
-    Acta Materialia 52(7):2075-2080, 2004,
-    https://doi.org/10.1016/j.actamat.2004.01.002,
-    fit to Fig. 3 (T_min=300K, T_max=900K)
 
-C_11: 162.6e+9
+C_11: 162.5e+9
-C_11,T: -6.150e+7
+C_11,T: -5.915e+7
-C_11,T^2: -5.557e+2
+C_11,T^2: 1.156e+4
 
-C_33: 183.3e+9
+C_12: 91.8e+9
-C_33,T: -1.655e+07
+C_12,T: 2.192e+7
-C_33,T^2: -1.022e+04
+C_12,T^2: -1.621e+4
 
-C_44: 45.80e+9
+C_44: 46.8e+9
-C_44,T: -2.936e+07
+C_44,T: -1.857e+7
-C_44,T^2: 7.120e+02
+C_44,T^2: -3.745e+3
 
-C_12: 89.97e+9
+C_33: 180.6e+9
-C_12,T: 2.776e+6
+C_33,T: -4.110e+7
-C_12,T^2: -2.389e+4
+C_33,T^2: 7.330e+3
 
-C_13: 69.53e+9
+C_13: 68.9e+9
-C_13,T: 1.057e+7
+C_13,T: 2.965e+6
-C_13,T^2: -2.966e+3
+C_13,T^2: -5.767e+3
 
 T_ref: 293.15

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

@@ -1,20 +1,18 @@
 type: Hooke
 
 references:
-  - F.H. Featherston and J.R. Nieghbours,
+  - F.H. Featherston and J.R. Neighbours,
-    Physical Review 130(4):1324-1333,
+    Physical Review 130(4):1324-1333, 1963,
     https://doi.org/10.1103/PhysRev.130.1324,
     fit to Tab. III (T_min=100K, T_max=300K)
 
-C_11: 523.6e+9
+C_11: 524.3e+9
-C_11,T: -7.607e+7
+C_11,T: -4.794e+07
-C_11,T^2: -1.551e+5
 
 C_12: 205.1e+9
-C_12,T: -2.843e+6
+C_12,T: -2.836e+06
 
-C_44: 160.8e+9
+C_44: 160.7e+9
-C_44,T: -1.057e+7
+C_44,T: -1.269e+07
-C_44,T^2: 9.933e+3
 
 T_ref: 293.15

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

@@ -26,7 +26,7 @@ h_sl-sl: [0.009, 0.72, 0.009, 0.05, 0.05, 0.06, 0.09]
 w: [2.992e-09] # 11b
 
 # values in Cereceda et al. are high, using parameters from Gröger et al.
-a_nonSchmid: [0.0, 0.56, 0.75] # Table 2
+a_nonSchmid: [0.0, 0.56, 0.75] # Tab. 2
 
 # (almost) no annhilation, adjustment needed for simulations beyond the yield point
 i_sl: [1]  # c, eq. (25)

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

@@ -13,7 +13,7 @@ output: [rho_dip, rho_mob]
 N_sl: [12, 12]
 
 b_sl: [2.49e-10, 2.49e-10]
-rho_mob_0: [2.81e12, 2.8e+12]
+rho_mob_0: [2.81e+12, 2.8e+12]
 rho_dip_0: [1.0, 1.0] # not given
 v_0: [1.4e+3, 1.4e+3]
 Q_sl: [1.57e-19, 1.57e-19] # Delta_F

examples/config/phase/mechanical/plastic/dislotwin_TWIP-TRIP.yaml

@@ -0,0 +1,72 @@
+type: dislotwin
+
+references:
+  - S.L. Wong et al.,
+    Acta Materialia 118:140-151, 2016,
+    https://doi.org/10.1016/j.actamat.2016.07.032
+  - K. Sedighiani et al.,
+    Mechanics of Materials, 164:104117, 2022,
+    https://doi.org/10.1016/j.mechmat.2021.104117
+  - L. Kubin et al.,
+    Acta Materialia 56:6040-6049,
+    https://doi.org/10.1016/j.actamat.2008.08.012
+
+output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, f_tr]
+
+# Glide
+N_sl: [12]
+b_sl: [2.56e-10] # a/sqrt(2)
+Q_sl: [3.5e-19]
+p_sl: [0.325]
+q_sl: [1.55]
+B: [0.001]
+i_sl: [30.0]
+v_0: [1.4e+3]
+tau_0: [5.5e+8] # adjusted
+D_a: 2.0
+Q_cl: 3.0e-19
+
+rho_mob_0: [5.0e+10]
+rho_dip_0: [5.0e+10]
+
+h_sl-sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122]
+
+# Twin
+N_tw: [12]
+b_tw: [1.47e-10] # a_cF/sqrt(6)
+L_tw: 1.91e-7 # 1300 *b_tw
+i_tw: 10.0
+t_tw: [5.0e-8]
+p_tw: [7] # A, adjusted
+
+h_tw-tw: [1.0, 1.0]
+h_sl-tw: [1.0, 1.0, 1.0]
+
+# Transformation
+N_tr: [12]
+b_tr: [1.47e-10] # a_cF/sqrt(6)
+L_tr: 2.21e-7 # 1500 *b_tr
+i_tr: 10.0 # adjusted
+t_tr: [1.0e-7]
+p_tr: [4] # B, adjusted
+V_mol: 7.09e-6
+c/a_hP: 1.633
+
+Delta_G: 1.2055e+2
+Delta_G,T: 2.5515
+Delta_G,T^2: 1.4952e-3
+
+h_tr-tr: [1.0, 1.0]
+h_sl-tr: [1.5, 1.5, 1.5]
+
+# Twin & Transformation
+T_ref: 293.15
+Gamma_sf: 2.833e-2
+Gamma_sf,T: 1.214e-4
+Gamma_sf,T^2: 1.473e-7
+
+x_c: 1.0e-9
+V_cs: 1.67e-29
+
+# Slip & Twin & Transformation
+D: 5.0e-5

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

@@ -40,7 +40,7 @@ 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
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
 
 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface

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

@@ -40,7 +40,7 @@ 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
+h_sl-sl: [0, 0, 0.625, 0.07, 0.137, 0.137, 0.122] # Tab. 3.4
 
 chi_GB: 0.0      # full blocking at GB
 chi_surface: 1.0 # no blocking at surface

examples/config/phase/thermal/Al.yaml

@@ -7,9 +7,11 @@ references:
 
 output: [T]
 
-K_11: 2.380e+2
+K_11: 2.374e+2
-K_11,T: 2.068e-3
+K_11,T: 8.952e-3
-K_11,T^2: -7.765e-5
+K_11,T^2: 2.650e-5
+K_11,T^3: -5.687e-7
+K_11,T^4: 6.407e-10
 
 T_ref: 293.15
 

examples/config/phase/thermal/Cu.yaml

@@ -2,14 +2,16 @@ references:
   - J.G. Hust and A.B. Lankford,
     Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
     US Department of Commerce, Boulder, Colorado, 1984,
-    fit to Tab. 2.4.1 (RRR=1000, T_min=200K, T_max=1000K)
+    fit to Tab. 2.4.1 (RRR=300, T_min=150K, T_max=1000K)
   - https://www.mit.edu/~6.777/matprops/copper.htm
 
 output: [T]
 
-K_11: 4.039e+2
+K_11: 4.005e+2
-K_11,T: -8.119e-2
+K_11,T: -1.075e-1
-K_11,T^2: 1.454e-5
+K_11,T^2: 3.293e-4
+K_11,T^3: -7.533e-7
+K_11,T^4: 5.223e-10
 
 T_ref: 293.15
 

examples/config/phase/thermal/Fe.yaml

@@ -2,14 +2,15 @@ references:
   - J.G. Hust and A.B. Lankford,
     Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
     US Department of Commerce, Boulder, Colorado, 1984,
-    fit to Tab. 4.4.1 (RRR=300, T_min=200K, T_max=1000K)
+    fit to Tab. 4.4.1 (RRR=300, T_min=150K, T_max=1000K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
 output: [T]
 
-K_11: 8.055e+1
+K_11: 8.034e+1
-K_11,T: -1.051e-1
+K_11,T: -1.216e-1
-K_11,T^2: 5.464e-5
+K_11,T^2: 1.327e-4
+K_11,T^3: -7.993e-8
 
 T_ref: 293.15
 

examples/config/phase/thermal/Ni.yaml

@@ -2,14 +2,16 @@ references:
   - Y.S. Touloukian et al.,
     TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
     IFI/Plenum, 1970,
-    fit to Tab. 35R (T_min=150K, T_max=500K)
+    fit to Tab. 35R (T_min=80K, T_max=500K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
 output: [T]
 
-K_11: 9.132e+1
+K_11: 9.311e+1
-K_11,T: -1.525e-1
+K_11,T: -8.719e-2
-K_11,T^2: 3.053e-4
+K_11,T^2: -3.793e-4
+K_11,T^3: -4.003e-6
+K_11,T^4: 2.676e-8
 
 T_ref: 293.15
 

examples/config/phase/thermal/Sn-beta.yaml

@@ -2,18 +2,22 @@ references:
   - Y.S. Touloukian et al.,
     TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
     IFI/Plenum, 1970,
-    fit to Tab. 61R (T_min=100K, T_max=400K)
+    fit to Tab. 61R (T_min=80K, T_max=500K)
   - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
 
 output: [T]
 
-K_11: 7.414e+1
+K_11: 7.495e+1
-K_11,T: -6.465e-2
+K_11,T: -5.646e-2
-K_11,T^2: 2.066e-4
+K_11,T^2: 1.420e-5
+K_11,T^3: -5.390e-7
+K_11,T^4: 4.012e-9
 
-K_33: 5.147e+1
+K_33: 5.204e+1
-K_33,T: -4.506e-2
+K_33,T: -3.940e-2
-K_33,T^2: 1.435e-4
+K_33,T^2: 7.037e-6
+K_33,T^3: -3.738e-7
+K_33,T^4: 2.873e-9
 
 T_ref: 293.15
 

examples/config/phase/thermal/W.yaml

@@ -2,14 +2,16 @@ references:
   - J.G. Hust and A.B. Lankford,
     Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
     US Department of Commerce, Boulder, Colorado, 1984,
-    fit to Tab. 5.4.1 (RRR=300, T_min=200K, T_max=1000K)
+    fit to Tab. 5.4.1 (RRR=300, T_min=100K, T_max=2000K)
   - https://www.mit.edu/~6.777/matprops/tungsten.htm
 
 output: [T]
 
-K_11: 1.758e+2
+K_11: 1.750e+2
-K_11,T: -1.605e-1
+K_11,T: -1.809e-1
-K_11,T^2: 1.160e-4
+K_11,T^2: 2.257e-4
+K_11,T^3: -1.395e-7
+K_11,T^4: 3.192e-11
 
 T_ref: 293.15
 

examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml

@@ -1,4 +1,4 @@
 type: externalheat
 
-f_T: [1, 1, 0, 0]
+f: [1, 1, 0, 0]
-t_n: [0, 500, 500.001, 1000]
+t: [0, 500, 500.001, 1000]

install/MarcMentat/2020/Marc_tools/include_linux64.patch

@@ -46,7 +46,7 @@
 +
 +# determine DAMASK version
 +if test -n "$DAMASK_USER"; then
-+  DAMASKROOT=`dirname $DAMASK_USER`/..
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
 +  read DAMASKVERSION < $DAMASKROOT/VERSION
 +  DAMASKVERSION="'"$DAMASKVERSION"'"
 +else

install/MarcMentat/2020/Marc_tools/run_damask_hmp.patch

@@ -251,7 +251,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2020/Marc_tools/run_damask_lmp.patch

@@ -251,7 +251,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2020/Marc_tools/run_damask_mp.patch

@@ -251,7 +251,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

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

@@ -66,7 +66,7 @@
 +  label {
 +   position -32 +6
 +   size 12 6
-+   text "O2 / OpenMP"
++   text "O3 / OpenMP"
 +   border_width 1
 +   border_color black
 +  }

install/MarcMentat/2021.2/Marc_tools/include_linux64.patch

@@ -46,7 +46,7 @@
 +
 +# determine DAMASK version
 +if test -n "$DAMASK_USER"; then
-+  DAMASKROOT=`dirname $DAMASK_USER`/..
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
 +  read DAMASKVERSION < $DAMASKROOT/VERSION
 +  DAMASKVERSION="'"$DAMASKVERSION"'"
 +else

install/MarcMentat/2021.2/Marc_tools/run_damask_hmp.patch

@@ -284,7 +284,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.2/Marc_tools/run_damask_lmp.patch

@@ -284,7 +284,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.2/Marc_tools/run_damask_mp.patch

@@ -284,7 +284,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.2/Mentat_menus/job_run.ms.patch

@@ -65,7 +65,7 @@
 +  label {
 +   position -32 +6
 +   size 12 6
-+   text "O2 / OpenMP"
++   text "O3 / OpenMP"
 +   border_width 1
 +   border_color black
 +  }

install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch

@@ -50,7 +50,7 @@
 
 +# determine DAMASK version
 +if test -n "$DAMASK_USER"; then
-+  DAMASKROOT=`dirname $DAMASK_USER`/..
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
 +  read DAMASKVERSION < $DAMASKROOT/VERSION
 +  DAMASKVERSION="'"$DAMASKVERSION"'"
 +else

install/MarcMentat/2021.3.1/Marc_tools/run_damask_hmp.patch

@@ -283,7 +283,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.3.1/Marc_tools/run_damask_lmp.patch

@@ -283,7 +283,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.3.1/Marc_tools/run_damask_mp.patch

@@ -301,7 +301,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"

install/MarcMentat/2021.3.1/Mentat_menus/job_run.ms.patch

@@ -67,7 +67,7 @@
 +  label {
 +   position -32 +6
 +   size 12 6
-+   text "O2 / OpenMP"
++   text "O3 / OpenMP"
 +   border_width 1
 +   border_color black
 +  }

install/MarcMentat/2022.1/Marc_tools/comp_damask_hmp.patch

@@ -32,7 +32,7 @@
  
  
      $LOAD ${program}  $DIR/lib/main.o\
-@@ -33,9 +42,13 @@ echo "program: $program"
+@@ -33,9 +42,13 @@
      $TKLIBS \
      $MRCLIBS \
      $METISLIBS \
@@ -46,4 +46,4 @@
      /bin/rm $userobj
 +	/bin/rm $DIRJOB/*.mod
 +	/bin/rm $DIRJOB/*.smod
-+    /bin/rm $DIRJOB/*_genmod.f90
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2022.1/Marc_tools/comp_damask_lmp.patch

@@ -32,7 +32,7 @@
  
  
      $LOAD ${program}  $DIR/lib/main.o\
-@@ -33,9 +42,13 @@ echo "program: $program"
+@@ -33,9 +42,13 @@
      $TKLIBS \
      $MRCLIBS \
      $METISLIBS \
@@ -46,4 +46,4 @@
      /bin/rm $userobj
 +	/bin/rm $DIRJOB/*.mod
 +	/bin/rm $DIRJOB/*.smod
-+    /bin/rm $DIRJOB/*_genmod.f90
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2022.1/Marc_tools/comp_damask_mp.patch

@@ -32,7 +32,7 @@
  
  
      $LOAD ${program}  $DIR/lib/main.o\
-@@ -33,9 +42,13 @@ echo "program: $program"
+@@ -33,9 +42,13 @@
      $TKLIBS \
      $MRCLIBS \
      $METISLIBS \
@@ -46,4 +46,4 @@
      /bin/rm $userobj
 +	/bin/rm $DIRJOB/*.mod
 +	/bin/rm $DIRJOB/*.smod
-+    /bin/rm $DIRJOB/*_genmod.f90
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2022.1/Marc_tools/include_linux64.patch

@@ -1,6 +1,6 @@
 ---
 +++
-@@ -166,6 +166,11 @@ if test -n "$MSCCOSIM_HOME"; then
+@@ -166,6 +166,15 @@
   MARC_COSIM_LIB="$MSCCOSIM_HOME/Cosim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
  fi
  
@@ -16,17 +16,7 @@
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
   DLLOUTDIR="$MARC_LIB"
-@@ -477,8 +486,8 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
+@@ -594,7 +603,7 @@
-   I8DEFINES=
-   I8CDEFINES=
- else
--  I8FFLAGS="-i8"
-+  I8FFLAGS="-i8 -integer-size 64"
-   I8DEFINES="-DI64"
-   I8CDEFINES="-U_DOUBLE -D_SINGLE"
- fi
- 
-@@ -594,7 +605,7 @@ then
  PROFILE=" $PROFILE -pg"
  fi
  
@@ -35,7 +25,7 @@
  if test "$MTHREAD" = "OPENMP"
  then
    FORT_OPT=" $FORT_OPT -qopenmp"
-@@ -607,7 +616,7 @@ else
+@@ -607,7 +616,7 @@
    FORT_OPT=" $FORT_OPT -save -zero"
  fi
  if test "$MARCHDF_HDF" = "HDF"; then
@@ -44,13 +34,13 @@
  fi
  
  FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
-@@ -621,6 +630,29 @@ FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -621,6 +630,29 @@
  #  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`/..
++  DAMASKROOT=`dirname $DAMASK_USER`/../..
 +  read DAMASKVERSION < $DAMASKROOT/VERSION
 +  DAMASKVERSION="'"$DAMASKVERSION"'"
 +else
@@ -74,30 +64,12 @@
  if test "$MARCDEBUG" = "ON"
  then
    FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
-@@ -778,7 +806,7 @@ SECLIBS="-L$MARC_LIB -llapi"
+@@ -778,7 +810,7 @@
-
+ 
  SOLVERLIBS="${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
-@@ -802,7 +830,7 @@ then
-  OPENSSL=NONE
- fi
- 
--SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib $MARC_RPC_LIB"
-+SYSLIBS=" $OPENMP -lpthread -cxxlib $MARC_RPC_LIB"
-
- # Uncomment the following lines to turn on the trace and comment out the next 4 lines
- # if test $MPITYPE = intelmpi
-@@ -812,7 +840,7 @@ SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib $MARC_RPC_LIB"
- # 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 $MARC_RPC_LIB"
-+ SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -cxxlib $MARC_RPC_LIB"
- fi
- 
- if test "$ZLIB" = "ZLIB"; then

install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch

@@ -1,6 +1,6 @@
 ---
 +++
-@@ -302,7 +302,23 @@ fi
+@@ -302,7 +302,23 @@
  
  . "$DIR/getarch"
  
@@ -24,7 +24,7 @@
  #
  
  #
-@@ -405,7 +421,7 @@ sid=
+@@ -405,7 +421,7 @@
  did=
  vid=
  user=
@@ -33,16 +33,7 @@
  objs=
  qid=background
  cpu=
-@@ -573,7 +589,7 @@ do
+@@ -676,50 +692,19 @@
- 		    justlist=yes
- 		;;
-                 -fe* | -FE*)
--                    feature=$value
-+		    feature=$value
- 
- 		;;
- 		-pr* | -PR*)
-@@ -676,50 +692,19 @@ do
                          esac        
                  ;;
  		-u* | -U*)
@@ -99,39 +90,7 @@
  		;;
  		-obj | -OBJ)
  			objs="$value"
-@@ -739,19 +724,19 @@ do
+@@ -1207,12 +1192,12 @@
- 				;;
- 			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
- 		;;
-@@ -1207,12 +1192,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 or $DIRPID/$pid.h5 not accessible
  				fi
  			fi
  		fi
@@ -147,16 +106,7 @@
  			fi
  		fi
  		if test "$objs"
-@@ -1386,7 +1371,7 @@ else
+@@ -1531,7 +1516,7 @@
-     else
- 	error="$error
- job id required"
--    fi
-+fi
- fi
- 
- case $qid in
-@@ -1531,7 +1516,7 @@ Program name         : $prog
  Marc shared lib      : $progdll
  Version type         : $mode
  Job ID               : $DIRJID/$jid$extra_job_info
@@ -165,7 +115,7 @@
  User objects/libs    : $objs
  Restart file job ID  : $rid
  Substructure file ID : $sid
-@@ -1564,7 +1549,7 @@ Program name         : $prog
+@@ -1564,7 +1549,7 @@
  Marc shared lib      : $progdll
  Version type         : $mode
  Job ID               : $DIRJID/$jid$extra_job_info
@@ -174,7 +124,7 @@
  User objects/libs    : $objs
  Restart file job ID  : $rid
  Substructure file ID : $sid
-@@ -1687,7 +1672,7 @@ Program name ($prog)? $ECHOTXT"
+@@ -1687,7 +1672,7 @@
                      ;;
                    esac        
                  fi
@@ -183,7 +133,7 @@
  		read value
  		if test "$value"
  		then
-@@ -1696,50 +1681,19 @@ Program name ($prog)? $ECHOTXT"
+@@ -1696,50 +1681,19 @@
                        user=
                      ;;
                      *)
@@ -209,16 +159,13 @@
 -                      fi
 +                      user=$value
                        case $user in
--                         \/*)
+                          \/*)
--                           ;;
+                            ;;
--                         *)
+                          *)
-+                        \/*)
-+                        ;;
-+                        *)
                            user=`pwd`/$user
 -                          usersubname=`pwd`/$usersubname
--                           ;;
+                            ;;
--                      esac
+                       esac
 -                      if test ! -f $usersubname
 -                      then
 -                       if test -f $usersubname.f 
@@ -235,8 +182,6 @@
 -                        usersubname=$usersubname.F90
 -                       fi
 -                      fi
-+                        ;;
-+                      esac        
 +					  usernoext=$user
 +					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
 +					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
@@ -245,7 +190,7 @@
                      ;;
                    esac
  		fi
-@@ -2274,11 +2228,12 @@ fi
+@@ -2274,11 +2228,12 @@
  #
  # user subroutine used
  #
@@ -260,7 +205,7 @@
      case $program in
        \/* | \.\/*)
          bd=
-@@ -2391,7 +2346,7 @@ fi
+@@ -2391,7 +2346,7 @@
      fi
      if test "$user"
      then
@@ -269,7 +214,7 @@
       usersub=1
      fi
      export execpath      
-@@ -3274,44 +3229,27 @@ then
+@@ -3274,44 +3229,27 @@
      echo
      if test "$user"
      then
@@ -283,7 +228,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"
@@ -319,21 +264,15 @@
      fi
  
  
-@@ -3331,10 +3269,11 @@ then
+@@ -3331,6 +3269,7 @@
      $TKLIBS  \
      $MRCLIBS     \
      $METISLIBS \
--    $SFLIB \
 +    $DAMASK   \
-+    $SFLIB  \
+     $SFLIB \
      $OPENSSL_LIB \
      $SYSLIBS  \
--    $SECLIBS  || \
+@@ -3344,6 +3283,9 @@
-+    $SECLIBS      || \
-     {
-     echo "$0: link failed for ${user:+$userobj }$objs"
-     exit 1
-@@ -3344,6 +3283,9 @@ else
  	prgsav=yes
  fi
  /bin/rm $userobj 2>/dev/null
@@ -343,7 +282,7 @@
  
  #
  # run marc
-@@ -3390,7 +3332,7 @@ if test $dllrun -eq 0; then
+@@ -3390,7 +3332,7 @@
    fi
  else
    if test $cpdll = yes; then
@@ -352,7 +291,7 @@
       /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
    fi
    if test $rmdll = yes
-@@ -3556,7 +3498,7 @@ then
+@@ -3556,7 +3498,7 @@
                # first copy over the user sub if local directories
                if test ${dirstatus[$counter]} = "local"
                then
@@ -361,7 +300,7 @@
                fi
                # do the compilation on the other machine
                if test ${dirstatus[$counter]} = "shared"
-@@ -3569,21 +3511,21 @@ then
+@@ -3569,21 +3511,21 @@
                remoteuser=$DIR1/`$BASENAME $user`
                $RSH $i /bin/rm $remoteprog 2> /dev/null
                echo
@@ -386,7 +325,7 @@
                fi
              fi
            fi
-@@ -3593,39 +3535,27 @@ then
+@@ -3593,39 +3535,27 @@
      if test "$userhost"
      then
        echo
@@ -432,21 +371,15 @@
    fi # if test $user
  
  
-@@ -3645,10 +3575,11 @@ then
+@@ -3645,6 +3575,7 @@
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
--  $SFLIB \
 +  $DAMASK \
-+  $SFLIB  \
+   $SFLIB \
    $OPENSSL_LIB \
    $SYSLIBS  \
--  $SECLIBS  || \
+@@ -3686,6 +3617,9 @@
-+  $SECLIBS    || \
-   {
-     echo "$0: link failed for ${user:+$userobj }$objs"
-     echo "         $PRODUCT Exit number 3"
-@@ -3686,6 +3617,9 @@ else # if test $link
  	prgsav=yes
  fi   # if test $link
  /bin/rm $userobj 2>/dev/null
@@ -456,69 +389,7 @@
  
  #
  # run marc
-@@ -3744,42 +3678,42 @@ then
+@@ -3779,7 +3713,7 @@
-       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
@@ -527,7 +398,7 @@
       /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
    fi
    if test $rmdll = yes;then
-@@ -3904,7 +3838,7 @@ then
+@@ -3904,7 +3838,7 @@
                # first copy over the user sub if local directories
                if test ${dirstatus[$counter]} = "local"
                then
@@ -536,7 +407,7 @@
                fi
                # do the compilation on the other machine
                if test ${dirstatus[$counter]} = "shared"
-@@ -3917,20 +3851,20 @@ then
+@@ -3917,20 +3851,20 @@
                remoteuser=$DIR1/`$BASENAME $user`
                $RSH $i /bin/rm $remoteprog 2> /dev/null
                echo
@@ -560,7 +431,7 @@
                fi
              fi
            fi
-@@ -3940,37 +3874,25 @@ then
+@@ -3940,37 +3874,25 @@
      if test "$userhost"
      then
        echo
@@ -604,7 +475,7 @@
    fi # if test $user
  
  
-@@ -3990,10 +3912,11 @@ then
+@@ -3990,6 +3912,7 @@
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
@@ -612,12 +483,7 @@
    $SFLIB \
    $OPENSSL_LIB \
    $SYSLIBS \
--  $SECLIBS  || \
+@@ -4030,7 +3953,9 @@
-+  $SECLIBS         || \
-   {
-     echo "$0: link failed for ${user:+$userobj }$objs"
-     exit 1
-@@ -4030,7 +3953,9 @@ else # if test $link
  	prgsav=yes
  fi   # if test $link
  /bin/rm $userobj 2>/dev/null
@@ -628,78 +494,7 @@
  # done if no job id given
  if test -z "$jid"
  then
-@@ -4070,7 +3995,7 @@ if test $ddm_arc -gt 0; then
+@@ -4149,7 +4074,7 @@
-   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
- fi
- 
--$RUN_JOB 
-+    $RUN_JOB 
- 
- if test $nprocd -gt 1
- then
-@@ -4114,42 +4039,42 @@ then
-       counter=0
-       if test -f "$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

install/MarcMentat/2022.1/Marc_tools/run_damask_lmp.patch

@@ -1,6 +1,6 @@
 ---
 +++
-@@ -302,7 +302,23 @@ fi
+@@ -302,7 +302,23 @@
  
  . "$DIR/getarch"
  
@@ -24,7 +24,7 @@
  #
  
  #
-@@ -405,7 +421,7 @@ sid=
+@@ -405,7 +421,7 @@
  did=
  vid=
  user=
@@ -33,16 +33,7 @@
  objs=
  qid=background
  cpu=
-@@ -573,7 +589,7 @@ do
+@@ -676,50 +692,19 @@
- 		    justlist=yes
- 		;;
-                 -fe* | -FE*)
--                    feature=$value
-+		    feature=$value
- 
- 		;;
- 		-pr* | -PR*)
-@@ -676,50 +692,19 @@ do
                          esac        
                  ;;
  		-u* | -U*)
@@ -99,39 +90,7 @@
  		;;
  		-obj | -OBJ)
  			objs="$value"
-@@ -739,19 +724,19 @@ do
+@@ -1207,12 +1192,12 @@
- 				;;
- 			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
- 		;;
-@@ -1207,12 +1192,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 or $DIRPID/$pid.h5 not accessible
  				fi
  			fi
  		fi
@@ -147,16 +106,7 @@
  			fi
  		fi
  		if test "$objs"
-@@ -1386,7 +1371,7 @@ else
+@@ -1531,7 +1516,7 @@
-     else
- 	error="$error
- job id required"
--    fi
-+fi
- fi
- 
- case $qid in
-@@ -1531,7 +1516,7 @@ Program name         : $prog
  Marc shared lib      : $progdll
  Version type         : $mode
  Job ID               : $DIRJID/$jid$extra_job_info
@@ -165,7 +115,7 @@
  User objects/libs    : $objs
  Restart file job ID  : $rid
  Substructure file ID : $sid
-@@ -1564,7 +1549,7 @@ Program name         : $prog
+@@ -1564,7 +1549,7 @@
  Marc shared lib      : $progdll
  Version type         : $mode
  Job ID               : $DIRJID/$jid$extra_job_info
@@ -174,7 +124,7 @@
  User objects/libs    : $objs
  Restart file job ID  : $rid
  Substructure file ID : $sid
-@@ -1687,7 +1672,7 @@ Program name ($prog)? $ECHOTXT"
+@@ -1687,7 +1672,7 @@
                      ;;
                    esac        
                  fi
@@ -183,7 +133,7 @@
  		read value
  		if test "$value"
  		then
-@@ -1696,50 +1681,19 @@ Program name ($prog)? $ECHOTXT"
+@@ -1696,50 +1681,19 @@
                        user=
                      ;;
                      *)
@@ -209,16 +159,13 @@
 -                      fi
 +                      user=$value
                        case $user in
--                         \/*)
+                          \/*)
--                           ;;
+                            ;;
--                         *)
+                          *)
-+                        \/*)
-+                        ;;
-+                        *)
                            user=`pwd`/$user
 -                          usersubname=`pwd`/$usersubname
--                           ;;
+                            ;;
--                      esac
+                       esac
 -                      if test ! -f $usersubname
 -                      then
 -                       if test -f $usersubname.f 
@@ -235,8 +182,6 @@
 -                        usersubname=$usersubname.F90
 -                       fi
 -                      fi
-+                        ;;
-+                      esac        
 +					  usernoext=$user
 +					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
 +					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
@@ -245,7 +190,7 @@
                      ;;
                    esac
  		fi
-@@ -2274,11 +2228,12 @@ fi
+@@ -2274,11 +2228,12 @@
  #
  # user subroutine used
  #
@@ -260,7 +205,7 @@
      case $program in
        \/* | \.\/*)
          bd=
-@@ -2391,7 +2346,7 @@ fi
+@@ -2391,7 +2346,7 @@
      fi
      if test "$user"
      then
@@ -269,7 +214,7 @@
       usersub=1
      fi
      export execpath      
-@@ -3274,44 +3229,27 @@ then
+@@ -3274,44 +3229,27 @@
      echo
      if test "$user"
      then
@@ -283,7 +228,7 @@
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"
@@ -319,21 +264,15 @@
      fi
  
  
-@@ -3331,10 +3269,11 @@ then
+@@ -3331,6 +3269,7 @@
      $TKLIBS  \
      $MRCLIBS     \
      $METISLIBS \
--    $SFLIB \
 +    $DAMASK   \
-+    $SFLIB  \
+     $SFLIB \
      $OPENSSL_LIB \
      $SYSLIBS  \
--    $SECLIBS  || \
+@@ -3344,6 +3283,9 @@
-+    $SECLIBS      || \
-     {
-     echo "$0: link failed for ${user:+$userobj }$objs"
-     exit 1
-@@ -3344,6 +3283,9 @@ else
  	prgsav=yes
  fi
  /bin/rm $userobj 2>/dev/null
@@ -343,7 +282,7 @@
  
  #
  # run marc
-@@ -3390,7 +3332,7 @@ if test $dllrun -eq 0; then
+@@ -3390,7 +3332,7 @@
    fi
  else
    if test $cpdll = yes; then
@@ -352,7 +291,7 @@
       /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
    fi
    if test $rmdll = yes
-@@ -3556,7 +3498,7 @@ then
+@@ -3556,7 +3498,7 @@
                # first copy over the user sub if local directories
                if test ${dirstatus[$counter]} = "local"
                then
@@ -361,7 +300,7 @@
                fi
                # do the compilation on the other machine
                if test ${dirstatus[$counter]} = "shared"
-@@ -3569,21 +3511,21 @@ then
+@@ -3569,21 +3511,21 @@
                remoteuser=$DIR1/`$BASENAME $user`
                $RSH $i /bin/rm $remoteprog 2> /dev/null
                echo
@@ -386,7 +325,7 @@
                fi
              fi
            fi
-@@ -3593,39 +3535,27 @@ then
+@@ -3593,39 +3535,27 @@
      if test "$userhost"
      then
        echo
@@ -432,21 +371,15 @@
    fi # if test $user
  
  
-@@ -3645,10 +3575,11 @@ then
+@@ -3645,6 +3575,7 @@
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
--  $SFLIB \
 +  $DAMASK \
-+  $SFLIB  \
+   $SFLIB \
    $OPENSSL_LIB \
    $SYSLIBS  \
--  $SECLIBS  || \
+@@ -3686,6 +3617,9 @@
-+  $SECLIBS    || \
-   {
-     echo "$0: link failed for ${user:+$userobj }$objs"
-     echo "         $PRODUCT Exit number 3"
-@@ -3686,6 +3617,9 @@ else # if test $link
  	prgsav=yes
  fi   # if test $link
  /bin/rm $userobj 2>/dev/null
@@ -456,69 +389,7 @@
  
  #
  # run marc
-@@ -3744,42 +3678,42 @@ then
+@@ -3779,7 +3713,7 @@
-       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
@@ -527,7 +398,7 @@
       /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
    fi
    if test $rmdll = yes;then
-@@ -3904,7 +3838,7 @@ then
+@@ -3904,7 +3838,7 @@
                # first copy over the user sub if local directories
                if test ${dirstatus[$counter]} = "local"
                then
@@ -536,7 +407,7 @@
                fi
                # do the compilation on the other machine
                if test ${dirstatus[$counter]} = "shared"
-@@ -3917,20 +3851,20 @@ then
+@@ -3917,20 +3851,20 @@
                remoteuser=$DIR1/`$BASENAME $user`
                $RSH $i /bin/rm $remoteprog 2> /dev/null
                echo
@@ -560,7 +431,7 @@
                fi
              fi
            fi
-@@ -3940,37 +3874,25 @@ then
+@@ -3940,37 +3874,25 @@
      if test "$userhost"
      then
        echo
@@ -604,7 +475,7 @@
    fi # if test $user
  
  
-@@ -3990,10 +3912,11 @@ then
+@@ -3990,6 +3912,7 @@
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
@@ -612,12 +483,7 @@
    $SFLIB \
    $OPENSSL_LIB \
    $SYSLIBS \
--  $SECLIBS  || \
+@@ -4030,7 +3953,9 @@
-+  $SECLIBS         || \
-   {
-     echo "$0: link failed for ${user:+$userobj }$objs"
-     exit 1
-@@ -4030,7 +3953,9 @@ else # if test $link
  	prgsav=yes
  fi   # if test $link
  /bin/rm $userobj 2>/dev/null
@@ -628,78 +494,7 @@
  # done if no job id given
  if test -z "$jid"
  then
-@@ -4070,7 +3995,7 @@ if test $ddm_arc -gt 0; then
+@@ -4149,7 +4074,7 @@
-   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
- fi
- 
--$RUN_JOB 
-+    $RUN_JOB 
- 
- if test $nprocd -gt 1
- then
-@@ -4114,42 +4039,42 @@ then
-       counter=0
-       if test -f "$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

install/MarcMentat/2022.1/Marc_tools/run_damask_mp.patch

@@ -1,8 +1,6 @@
-diff --git "a/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_marc.original" "b/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_damask_mp"
+---
-index 88a3027..85beabe 100644
++++
---- "a/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_marc.original"
+@@ -302,7 +302,23 @@
-+++ "b/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_damask_mp"
-@@ -302,7 +302,23 @@ fi
  
  . "$DIR/getarch"
  
@@ -26,7 +24,7 @@ index 88a3027..85beabe 100644
  #
  
  #
-@@ -405,7 +421,7 @@ sid=
+@@ -405,7 +421,7 @@
  did=
  vid=
  user=
@@ -35,16 +33,7 @@ index 88a3027..85beabe 100644
  objs=
  qid=background
  cpu=
-@@ -573,7 +589,7 @@ do
+@@ -676,50 +692,19 @@
- 		    justlist=yes
- 		;;
-                 -fe* | -FE*)
--                    feature=$value
-+		    feature=$value
- 
- 		;;
- 		-pr* | -PR*)
-@@ -676,50 +692,19 @@ do
                          esac        
                  ;;
  		-u* | -U*)
@@ -101,39 +90,7 @@ index 88a3027..85beabe 100644
  		;;
  		-obj | -OBJ)
  			objs="$value"
-@@ -739,19 +724,19 @@ do
+@@ -1207,12 +1192,12 @@
- 				;;
- 			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
- 		;;
-@@ -1207,12 +1192,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 or $DIRPID/$pid.h5 not accessible
  				fi
  			fi
  		fi
@@ -149,16 +106,7 @@ index 88a3027..85beabe 100644
  			fi
  		fi
  		if test "$objs"
-@@ -1386,7 +1371,7 @@ else
+@@ -1531,7 +1516,7 @@
-     else
- 	error="$error
- job id required"
--    fi
-+fi
- fi
- 
- case $qid in
-@@ -1531,7 +1516,7 @@ Program name         : $prog
  Marc shared lib      : $progdll
  Version type         : $mode
  Job ID               : $DIRJID/$jid$extra_job_info
@@ -167,16 +115,7 @@ index 88a3027..85beabe 100644
  User objects/libs    : $objs
  Restart file job ID  : $rid
  Substructure file ID : $sid
-@@ -1548,8 +1533,6 @@ GPGPU option         : $gpuids
+@@ -1564,7 +1549,7 @@
- Host file name       : $host" > $jid.log
- if test "$iprintsimufact" = true ; then
-  echo "DDM with ARC Mapper  : $ddm_arc" >> $jid.log
-- echo "Mapper directory     : $MESHERDIR" >> $jid.log
-- echo "Meshing directory    : $MESHERDIR" >> $jid.log
- fi
- echo \
- "Message passing type : $itree
-@@ -1564,7 +1547,7 @@ Program name         : $prog
  Marc shared lib      : $progdll
  Version type         : $mode
  Job ID               : $DIRJID/$jid$extra_job_info
@@ -185,16 +124,7 @@ index 88a3027..85beabe 100644
  User objects/libs    : $objs
  Restart file job ID  : $rid
  Substructure file ID : $sid
-@@ -1579,6 +1562,8 @@ Solver processes     : $nsolverprint
+@@ -1687,7 +1672,7 @@
- Solver threads       : $ntsprint"
- if test "$iprintsimufact" = true ; then
-  echo "DDM with ARC Mapper  : $ddm_arc"
-+ echo "Mapper directory     : $MESHERDIR" >> $jid.log
-+ echo "Meshing directory    : $MESHERDIR" >> $jid.log
- fi
- echo \
- "GPGPU option         : $gpuids
-@@ -1687,7 +1672,7 @@ Program name ($prog)? $ECHOTXT"
                      ;;
                    esac        
                  fi
@@ -203,7 +133,7 @@ index 88a3027..85beabe 100644
  		read value
  		if test "$value"
  		then
-@@ -1696,50 +1681,19 @@ Program name ($prog)? $ECHOTXT"
+@@ -1696,50 +1681,19 @@
                        user=
                      ;;
                      *)
@@ -229,16 +159,13 @@ index 88a3027..85beabe 100644
 -                      fi
 +                      user=$value
                        case $user in
--                         \/*)
+                          \/*)
--                           ;;
+                            ;;
--                         *)
+                          *)
-+                        \/*)
-+                        ;;
-+                        *)
                            user=`pwd`/$user
 -                          usersubname=`pwd`/$usersubname
--                           ;;
+                            ;;
--                      esac
+                       esac
 -                      if test ! -f $usersubname
 -                      then
 -                       if test -f $usersubname.f 
@@ -255,8 +182,6 @@ index 88a3027..85beabe 100644
 -                        usersubname=$usersubname.F90
 -                       fi
 -                      fi
-+                        ;;
-+                      esac        
 +					  usernoext=$user
 +					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
 +					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
@@ -265,7 +190,7 @@ index 88a3027..85beabe 100644
                      ;;
                    esac
  		fi
-@@ -2274,11 +2228,12 @@ fi
+@@ -2274,11 +2228,12 @@
  #
  # user subroutine used
  #
@@ -280,7 +205,7 @@ index 88a3027..85beabe 100644
      case $program in
        \/* | \.\/*)
          bd=
-@@ -2391,7 +2346,7 @@ fi
+@@ -2391,7 +2346,7 @@
      fi
      if test "$user"
      then
@@ -289,7 +214,7 @@ index 88a3027..85beabe 100644
       usersub=1
      fi
      export execpath      
-@@ -3274,44 +3229,27 @@ then
+@@ -3274,44 +3229,27 @@
      echo
      if test "$user"
      then
@@ -303,7 +228,7 @@ index 88a3027..85beabe 100644
 -         usersub=$usersubname
 -        fi
 -
-+        userobj=$usermoext.o
++        userobj=$usernoext.o
      fi
      cat > $jid.runmarcscript << END4
      if test "$user"
@@ -315,7 +240,7 @@ index 88a3027..85beabe 100644
          if test $MACHINENAME = "CRAY"
          then
 -            $FORTRAN $usersub || \
-+            $DFORTRANMP $user || \
++            $DFORTHIGHMP $user || \
                  {
 -                echo "$0: compile failed for $user.f"
 +                echo "$0: compile failed for $user"
@@ -324,7 +249,7 @@ index 88a3027..85beabe 100644
              /bin/rm $program 2>/dev/null
          else
 -            $FORTRAN $usersub -o $userobj || \
-+            $DFORTRANMP $user -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
                  {
 -                echo "$0: compile failed for $user.f"
 +                echo "$0: compile failed for $user"
@@ -339,21 +264,15 @@ index 88a3027..85beabe 100644
      fi
  
  
-@@ -3331,10 +3269,11 @@ then
+@@ -3331,6 +3269,7 @@
      $TKLIBS  \
      $MRCLIBS     \
      $METISLIBS \
--    $SFLIB \
 +    $DAMASK   \
-+    $SFLIB  \
+     $SFLIB \
      $OPENSSL_LIB \
      $SYSLIBS  \
--    $SECLIBS  || \
+@@ -3344,6 +3283,9 @@
-+    $SECLIBS      || \
-     {
-     echo "$0: link failed for ${user:+$userobj }$objs"
-     exit 1
-@@ -3344,6 +3283,9 @@ else
  	prgsav=yes
  fi
  /bin/rm $userobj 2>/dev/null
@@ -363,7 +282,7 @@ index 88a3027..85beabe 100644
  
  #
  # run marc
-@@ -3390,7 +3332,7 @@ if test $dllrun -eq 0; then
+@@ -3390,7 +3332,7 @@
    fi
  else
    if test $cpdll = yes; then
@@ -372,7 +291,7 @@ index 88a3027..85beabe 100644
       /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
    fi
    if test $rmdll = yes
-@@ -3556,7 +3498,7 @@ then
+@@ -3556,7 +3498,7 @@
                # first copy over the user sub if local directories
                if test ${dirstatus[$counter]} = "local"
                then
@@ -381,12 +300,12 @@ index 88a3027..85beabe 100644
                fi
                # do the compilation on the other machine
                if test ${dirstatus[$counter]} = "shared"
-@@ -3569,21 +3511,21 @@ then
+@@ -3569,21 +3511,21 @@
                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
++              $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"
@@ -406,7 +325,7 @@ index 88a3027..85beabe 100644
                fi
              fi
            fi
-@@ -3593,39 +3535,27 @@ then
+@@ -3593,39 +3535,27 @@
      if test "$userhost"
      then
        echo
@@ -426,7 +345,7 @@ index 88a3027..85beabe 100644
          if test $MACHINENAME = "CRAY"
          then
 -            $FORTRAN $usersub || \
-+            $DFORTRANMP $user || \
++            $DFORTHIGHMP $user || \
                  {
 -                echo "$0: compile failed for $user.f"
 +                echo "$0: compile failed for $user"
@@ -436,7 +355,7 @@ index 88a3027..85beabe 100644
              /bin/rm $program 2>/dev/null
          else
 -            $FORTRAN $usersub -o $userobj || \
-+            $DFORTRANMP $user -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
                  {
 -                echo "$0: compile failed for $user.f"
 +                echo "$0: compile failed for $user"
@@ -452,21 +371,15 @@ index 88a3027..85beabe 100644
    fi # if test $user
  
  
-@@ -3645,10 +3575,11 @@ then
+@@ -3645,6 +3575,7 @@
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
--  $SFLIB \
 +  $DAMASK \
-+  $SFLIB  \
+   $SFLIB \
    $OPENSSL_LIB \
    $SYSLIBS  \
--  $SECLIBS  || \
+@@ -3686,6 +3617,9 @@
-+  $SECLIBS    || \
-   {
-     echo "$0: link failed for ${user:+$userobj }$objs"
-     echo "         $PRODUCT Exit number 3"
-@@ -3686,6 +3617,9 @@ else # if test $link
  	prgsav=yes
  fi   # if test $link
  /bin/rm $userobj 2>/dev/null
@@ -476,69 +389,7 @@ index 88a3027..85beabe 100644
  
  #
  # run marc
-@@ -3744,42 +3678,42 @@ then
+@@ -3779,7 +3713,7 @@
-       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
@@ -547,7 +398,7 @@ index 88a3027..85beabe 100644
       /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
    fi
    if test $rmdll = yes;then
-@@ -3904,7 +3838,7 @@ then
+@@ -3904,7 +3838,7 @@
                # first copy over the user sub if local directories
                if test ${dirstatus[$counter]} = "local"
                then
@@ -556,12 +407,12 @@ index 88a3027..85beabe 100644
                fi
                # do the compilation on the other machine
                if test ${dirstatus[$counter]} = "shared"
-@@ -3917,20 +3851,20 @@ then
+@@ -3917,20 +3851,20 @@
                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
++              $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"
@@ -580,7 +431,7 @@ index 88a3027..85beabe 100644
                fi
              fi
            fi
-@@ -3940,37 +3874,25 @@ then
+@@ -3940,37 +3874,25 @@
      if test "$userhost"
      then
        echo
@@ -600,7 +451,7 @@ index 88a3027..85beabe 100644
          if test $MACHINENAME = "CRAY"
          then
 -            $FORTRAN $usersub || \
-+            $DFORTRANMP $user || \
++            $DFORTHIGHMP $user || \
                  {
 -                echo "$0: compile failed for $user.f"
 +                echo "$0: compile failed for $user"
@@ -609,7 +460,7 @@ index 88a3027..85beabe 100644
              /bin/rm $program 2>/dev/null
          else
 -            $FORTRAN $usersub -o $userobj || \
-+            $DFORTRANMP $user -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
                  {
 -                echo "$0: compile failed for $user.f"
 +                echo "$0: compile failed for $user"
@@ -624,7 +475,7 @@ index 88a3027..85beabe 100644
    fi # if test $user
  
  
-@@ -3990,10 +3912,11 @@ then
+@@ -3990,6 +3912,7 @@
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
@@ -632,12 +483,7 @@ index 88a3027..85beabe 100644
    $SFLIB \
    $OPENSSL_LIB \
    $SYSLIBS \
--  $SECLIBS  || \
+@@ -4030,7 +3953,9 @@
-+  $SECLIBS         || \
-   {
-     echo "$0: link failed for ${user:+$userobj }$objs"
-     exit 1
-@@ -4030,7 +3953,9 @@ else # if test $link
  	prgsav=yes
  fi   # if test $link
  /bin/rm $userobj 2>/dev/null
@@ -648,78 +494,7 @@ index 88a3027..85beabe 100644
  # done if no job id given
  if test -z "$jid"
  then
-@@ -4070,7 +3995,7 @@ if test $ddm_arc -gt 0; then
+@@ -4149,7 +4074,7 @@
-   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
- fi
- 
--$RUN_JOB 
-+    $RUN_JOB 
- 
- if test $nprocd -gt 1
- then
-@@ -4114,42 +4039,42 @@ then
-       counter=0
-       if test -f "$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

install/MarcMentat/2022.1/Mentat_bin/submit4.patch

@@ -1,6 +1,6 @@
 ---
 +++
-@@ -63,10 +64,10 @@ doe_nparallel=$6
+@@ -63,10 +63,10 @@
  if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
    slv="-iam sfm"
  fi
@@ -13,7 +13,7 @@
    slv="-iam datfit"
  fi
  
-@@ -91,6 +92,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+@@ -91,6 +91,7 @@
        srcfile="-u $srcfile -save y"
        ;;
      runsaved)
@@ -21,7 +21,7 @@
        srcfile="-prog $srcfile"
        ;;
    esac
-@@ -189,12 +191,12 @@ unset PYTHONHOME
+@@ -189,12 +190,12 @@
  unset PYTHONPATH
  
  if [ "$doe_first" = "-" ]; then # submit of regular Marc job

install/MarcMentat/2022.1/Mentat_bin/submit5.patch

@@ -1,6 +1,6 @@
 ---
 +++
-@@ -63,10 +64,10 @@ doe_nparallel=$6
+@@ -63,10 +63,10 @@
  if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
    slv="-iam sfm"
  fi
@@ -13,7 +13,7 @@
    slv="-iam datfit"
  fi
  
-@@ -91,6 +92,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+@@ -91,6 +91,7 @@
        srcfile="-u $srcfile -save y"
        ;;
      runsaved)
@@ -21,7 +21,7 @@
        srcfile="-prog $srcfile"
        ;;
    esac
-@@ -189,12 +191,12 @@ unset PYTHONHOME
+@@ -189,12 +190,12 @@
  unset PYTHONPATH
  
  if [ "$doe_first" = "-" ]; then # submit of regular Marc job

install/MarcMentat/2022.1/Mentat_bin/submit6.patch

@@ -1,6 +1,6 @@
 ---
 +++
-@@ -63,10 +64,10 @@ doe_nparallel=$6
+@@ -63,10 +63,10 @@
  if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
    slv="-iam sfm"
  fi
@@ -13,7 +13,7 @@
    slv="-iam datfit"
  fi
  
-@@ -91,6 +92,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+@@ -91,6 +91,7 @@
        srcfile="-u $srcfile -save y"
        ;;
      runsaved)
@@ -21,7 +21,7 @@
        srcfile="-prog $srcfile"
        ;;
    esac
-@@ -189,12 +191,12 @@ unset PYTHONHOME
+@@ -189,12 +190,12 @@
  unset PYTHONPATH
  
  if [ "$doe_first" = "-" ]; then # submit of regular Marc job

install/MarcMentat/2022.1/Mentat_menus/job_run.ms.patch

@@ -1,6 +1,6 @@
 ---
 +++
-@@ -261,11 +261,18 @@ popmenu job_run_popmenu {
+@@ -261,12 +261,19 @@
        }
        button {
         position +25 =
@@ -10,21 +10,21 @@
         help "job_run#Job Submission And Control"
         popmenu job_submit_adv_pm
        }
-+      button {
+       button {
 +       position +18 =
 +       size 7 4
 +       text "DAMASK"
 +       help "damask_run#Job Submission And Control"
 +       popmenu damask
 +      }
-       button {
++      button {
         position 0 +4
         size 12 4
-@@ -1189,6 +1196,135 @@ popmenu job_submit_adv_pm {
+        text "UPDATE"
- }
+@@ -1190,6 +1197,135 @@
  
  
-+#--------------------------------------------------------------------------------------------------
+ #--------------------------------------------------------------------------------------------------
 +popmenu damask {
 +
 +#ifdef QT_MENTAT
@@ -67,7 +67,7 @@
 +  label {
 +   position -32 +6
 +   size 12 6
-+   text "O2 / OpenMP"
++   text "O3 / OpenMP"
 +   border_width 1
 +   border_color black
 +  }
@@ -153,6 +153,7 @@
 + mode permanent
 +}
 +
- #--------------------------------------------------------------------------------------------------
++#--------------------------------------------------------------------------------------------------
  popmenu job_exit_msg_pm {
  
+  text "EXIT MESSAGE"

install/MarcMentat/2022.2/Marc_tools/comp_damask_hmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -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 +42,13 @@
+     $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
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2022.2/Marc_tools/comp_damask_lmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -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 +42,13 @@
+     $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
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2022.2/Marc_tools/comp_damask_mp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -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 +42,13 @@
+     $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
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2022.2/Marc_tools/include_linux64.patch

@@ -0,0 +1,75 @@
+---
++++
+@@ -166,6 +166,15 @@
+  MARC_COSIM_LIB="$MSCCOSIM_HOME/CoSim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
+ fi
+
++# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
++H5FC=$(h5fc -shlib -show)
++if [[ "$H5FC" == *"$dir is"* ]]; then
++  H5FC=$(echo $(echo "$H5FC" | tail -n1) | sed -e "s/\-shlib/-fPIC -qopenmp/g")
++  H5FC=${H5FC%-lmpifort*}
++fi
++HDF5_LIB=${H5FC//*ifort/}
++FCOMP="$H5FC"
++
+ # AEM
+ if test "$MARCDLLOUTDIR" = ""; then
+  DLLOUTDIR="$MARC_LIB"
+@@ -594,7 +603,7 @@
+ 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"
+@@ -607,7 +616,7 @@
+   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 \
+@@ -621,6 +630,29 @@
+ #  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=2022.2 -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=2022.2 -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=2022.2 -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
+   FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -778,7 +810,7 @@
+
+ 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

install/MarcMentat/2022.2/Marc_tools/run_damask_hmp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2022.2+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$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
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         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"
+@@ -1207,12 +1197,12 @@
+ 				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"
+@@ -1531,7 +1521,7 @@
+ 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
+@@ -1564,7 +1554,7 @@
+ 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
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       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
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     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=$usernoext.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
+ 
+ 
+@@ -3331,6 +3274,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3344,6 +3288,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3390,7 +3337,7 @@
+   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
+@@ -3556,7 +3503,7 @@
+               # 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"
+@@ -3569,21 +3516,21 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3593,39 +3540,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3645,6 +3580,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3686,6 +3622,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3779,7 +3718,7 @@
+ 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
+@@ -3904,7 +3843,7 @@
+               # 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"
+@@ -3917,20 +3856,20 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3940,37 +3879,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3990,6 +3917,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4030,7 +3958,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4149,7 +4079,7 @@
+ 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/2022.2/Marc_tools/run_damask_lmp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2022.2+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$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
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         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"
+@@ -1207,12 +1197,12 @@
+ 				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"
+@@ -1531,7 +1521,7 @@
+ 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
+@@ -1564,7 +1554,7 @@
+ 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
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       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
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     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=$usernoext.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
+ 
+ 
+@@ -3331,6 +3274,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3344,6 +3288,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3390,7 +3337,7 @@
+   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
+@@ -3556,7 +3503,7 @@
+               # 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"
+@@ -3569,21 +3516,21 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3593,39 +3540,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3645,6 +3580,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3686,6 +3622,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3779,7 +3718,7 @@
+ 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
+@@ -3904,7 +3843,7 @@
+               # 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"
+@@ -3917,20 +3856,20 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3940,37 +3879,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3990,6 +3917,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4030,7 +3958,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4149,7 +4079,7 @@
+ 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/2022.2/Marc_tools/run_damask_mp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2022.2+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$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
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         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"
+@@ -1207,12 +1197,12 @@
+ 				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"
+@@ -1531,7 +1521,7 @@
+ 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
+@@ -1564,7 +1554,7 @@
+ 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
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       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
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     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=$usernoext.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
+ 
+ 
+@@ -3331,6 +3274,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3344,6 +3288,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3390,7 +3337,7 @@
+   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
+@@ -3556,7 +3503,7 @@
+               # 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"
+@@ -3569,21 +3516,21 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3593,39 +3540,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3645,6 +3580,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3686,6 +3622,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3779,7 +3718,7 @@
+ 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
+@@ -3904,7 +3843,7 @@
+               # 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"
+@@ -3917,20 +3856,20 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3940,37 +3879,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3990,6 +3917,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4030,7 +3958,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4149,7 +4079,7 @@
+ 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/2022.2/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% $*

install/MarcMentat/2022.2/Mentat_bin/submit4.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ 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
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${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 $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2022.2/Mentat_bin/submit5.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ 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
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${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 $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2022.2/Mentat_bin/submit6.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ 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
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${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 $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu

install/MarcMentat/2022.2/Mentat_menus/job_run.ms.patch

@@ -0,0 +1,158 @@
+---
++++
+@@ -261,11 +261,18 @@
+       }
+       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
+        size 16 4
+@@ -1202,6 +1209,135 @@
+ }
+ 
+ 
++#--------------------------------------------------------------------------------------------------
++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 "O3 / 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/2022.3/Marc_tools/comp_damask_hmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -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 +42,13 @@
+     $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
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2022.3/Marc_tools/comp_damask_lmp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -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 +42,13 @@
+     $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
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2022.3/Marc_tools/comp_damask_mp.patch

@@ -0,0 +1,49 @@
+---
++++
+@@ -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 +42,13 @@
+     $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
++   /bin/rm $DIRJOB/*_genmod.f90

install/MarcMentat/2022.3/Marc_tools/include_linux64.patch

@@ -0,0 +1,75 @@
+---
++++
+@@ -166,6 +166,15 @@
+  MARC_COSIM_LIB="$MSCCOSIM_HOME/CoSim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
+ fi
+
++# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
++H5FC=$(h5fc -shlib -show)
++if [[ "$H5FC" == *"$dir is"* ]]; then
++  H5FC=$(echo $(echo "$H5FC" | tail -n1) | sed -e "s/\-shlib/-fPIC -qopenmp/g")
++  H5FC=${H5FC%-lmpifort*}
++fi
++HDF5_LIB=${H5FC//*ifort/}
++FCOMP="$H5FC"
++
+ # AEM
+ if test "$MARCDLLOUTDIR" = ""; then
+  DLLOUTDIR="$MARC_LIB"
+@@ -594,7 +603,7 @@
+ 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"
+@@ -607,7 +616,7 @@
+   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 \
+@@ -621,6 +630,29 @@
+ #  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=2022.3 -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=2022.3 -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=2022.3 -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
+   FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -778,7 +810,7 @@
+
+ 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

install/MarcMentat/2022.3/Marc_tools/run_damask_hmp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2022.3+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$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
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         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"
+@@ -1207,12 +1197,12 @@
+ 				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"
+@@ -1531,7 +1521,7 @@
+ 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
+@@ -1564,7 +1554,7 @@
+ 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
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       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
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     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=$usernoext.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
+ 
+ 
+@@ -3331,6 +3274,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3344,6 +3288,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3390,7 +3337,7 @@
+   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
+@@ -3556,7 +3503,7 @@
+               # 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"
+@@ -3569,21 +3516,21 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3593,39 +3540,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3645,6 +3580,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3686,6 +3622,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3779,7 +3718,7 @@
+ 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
+@@ -3904,7 +3843,7 @@
+               # 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"
+@@ -3917,20 +3856,20 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3940,37 +3879,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3990,6 +3917,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4030,7 +3958,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4149,7 +4079,7 @@
+ 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/2022.3/Marc_tools/run_damask_lmp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2022.3+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$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
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         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"
+@@ -1207,12 +1197,12 @@
+ 				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"
+@@ -1531,7 +1521,7 @@
+ 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
+@@ -1564,7 +1554,7 @@
+ 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
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       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
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     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=$usernoext.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
+ 
+ 
+@@ -3331,6 +3274,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3344,6 +3288,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3390,7 +3337,7 @@
+   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
+@@ -3556,7 +3503,7 @@
+               # 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"
+@@ -3569,21 +3516,21 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3593,39 +3540,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3645,6 +3580,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3686,6 +3622,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3779,7 +3718,7 @@
+ 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
+@@ -3904,7 +3843,7 @@
+               # 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"
+@@ -3917,20 +3856,20 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3940,37 +3879,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3990,6 +3917,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4030,7 +3958,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4149,7 +4079,7 @@
+ 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/2022.3/Marc_tools/run_damask_mp.patch

@@ -0,0 +1,517 @@
+---
++++
+@@ -136,6 +136,11 @@
+ #                    is created. For job running in the background, the log  #
+ #                    file is always created. Default is "yes"                # 
+ ##############################################################################
++# remove all Mentat paths from LD_LIBRARY_PATH
++LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2022.3+([!(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
++LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
+ # set DIR to the directory in which this script is
+ REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
+ DIR=`dirname $REALCOM`
+@@ -302,7 +307,23 @@
+ 
+ . "$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
++
+ #
+ 
+ #
+@@ -405,7 +426,7 @@
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -676,50 +697,19 @@
+                         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"
+@@ -1207,12 +1197,12 @@
+ 				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"
+@@ -1531,7 +1521,7 @@
+ 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
+@@ -1564,7 +1554,7 @@
+ 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
+@@ -1687,7 +1677,7 @@
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1686,19 @@
+                       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
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2233,12 @@
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2351,7 @@
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3234,27 @@
+     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=$usernoext.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
+ 
+ 
+@@ -3331,6 +3274,7 @@
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
++    $DAMASK   \
+     $SFLIB \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+@@ -3344,6 +3288,9 @@
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3390,7 +3337,7 @@
+   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
+@@ -3556,7 +3503,7 @@
+               # 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"
+@@ -3569,21 +3516,21 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3593,39 +3540,27 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3645,6 +3580,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+@@ -3686,6 +3622,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3779,7 +3718,7 @@
+ 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
+@@ -3904,7 +3843,7 @@
+               # 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"
+@@ -3917,20 +3856,20 @@
+               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 $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3940,37 +3879,25 @@
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$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
+ 
+ 
+@@ -3990,6 +3917,7 @@
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+@@ -4030,7 +3958,9 @@
+ 	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
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4149,7 +4079,7 @@
+ 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/2022.3/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/2022.3/Mentat_bin/submit4.patch

@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +63,10 @@
+ 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
+ 
+@@ -91,6 +91,7 @@
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +190,12 @@
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${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 $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu