Merge branch 'PETSc3.9' into 'development'

PETSc 3.9 working

See merge request damask/DAMASK!25

.gitlab-ci.yml

@@ -51,24 +51,24 @@ variables:
   # ++++++++++++ Compiler ++++++++++++++++++++++++++++++++++++++++++++++
   IntelCompiler16_0:               "Compiler/Intel/16.0 Libraries/IMKL/2016"
   IntelCompiler17_0:               "Compiler/Intel/17.0 Libraries/IMKL/2017"
+  IntelCompiler18_1:               "Compiler/Intel/18.1 Libraries/IMKL/2018"
   GNUCompiler5_3:                  "Compiler/GNU/5.3"
   # ------------ Defaults ----------------------------------------------
-  IntelCompiler:                   "$IntelCompiler17_0"
+  IntelCompiler:                   "$IntelCompiler18_1"
   GNUCompiler:                     "$GNUCompiler5_3"
   # ++++++++++++ MPI +++++++++++++++++++++++++++++++++++++++++++++++++++
   MPICH3_2Intel17_0:               "MPI/Intel/17.0/MPICH/3.2"
-  MPICH3_2GNU5_3:                  "MPI/GNU/5.3/MPICH/3.2"
+  MPICH3_2Intel18_1:               "MPI/Intel/18.1/MPICH/3.2.1"
+  MPICH3_2GNU5_3:                  "MPI/GNU/5.3/MPICH/3.2.1"
   # ------------ Defaults ----------------------------------------------
   MPICH_GNU:                       "$MPICH3_2GNU5_3"
-  MPICH_Intel:                     "$MPICH3_2Intel17_0"
+  MPICH_Intel:                     "$MPICH3_2Intel18_1"
   # ++++++++++++ PETSc +++++++++++++++++++++++++++++++++++++++++++++++++
-  PETSc3_7_6MPICH3_2Intel17_0:     "Libraries/PETSc/3.7.6/Intel-17.0-MPICH-3.2"
+  PETSc3_9_1MPICH3_2Intel18_1:     "Libraries/PETSc/3.9.1/Intel-18.1-MPICH-3.2.1"
-  PETSc3_7_5MPICH3_2Intel17_0:     "Libraries/PETSc/3.7.5/Intel-17.0-MPICH-3.2"
+  PETSc3_9_1MPICH3_2GNU5_3:        "Libraries/PETSc/3.9.1/GNU-5.3-MPICH-3.2.1"
-  PETSc3_6_4MPICH3_2Intel17_0:     "Libraries/PETSc/3.6.4/Intel-17.0-MPICH-3.2"
-  PETSc3_7_5MPICH3_2GNU5_3:        "Libraries/PETSc/3.7.5/GNU-5.3-MPICH-3.2"
   # ------------ Defaults ----------------------------------------------
-  PETSc_MPICH_Intel:               "$PETSc3_7_6MPICH3_2Intel17_0"
+  PETSc_MPICH_Intel:               "$PETSc3_9_1MPICH3_2Intel18_1"
-  PETSc_MPICH_GNU:                 "$PETSc3_7_5MPICH3_2GNU5_3"
+  PETSc_MPICH_GNU:                 "$PETSc3_9_1MPICH3_2GNU5_3"
   # ++++++++++++ FEM +++++++++++++++++++++++++++++++++++++++++++++++++++
   Abaqus2016:                      "FEM/Abaqus/2016"
   Abaqus2017:                      "FEM/Abaqus/2017"

CMakeLists.txt

@@ -203,7 +203,9 @@ if (${CMAKE_Fortran_COMPILER_ID} STREQUAL "Intel")
       # -fast = -ipo, -O3, -no-prec-div, -static, -fp-model fast=2, and -xHost"
   endif ()
 
-  set (STANDARD_CHECK "-stand f08 -standard-semantics")
+  # -assume std_mod_proc_name (included in -standard-semantics) causes problems if other modules
+  # (PETSc, HDF5) are not compiled with this option (https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/62172)
+  set (STANDARD_CHECK "-stand f08 -standard-semantics -assume nostd_mod_proc_name")
   set (LINKER_FLAGS   "${LINKER_FLAGS} -shared-intel")
   # Link against shared Intel libraries instead of static ones
 
@@ -215,13 +217,6 @@ if (${CMAKE_Fortran_COMPILER_ID} STREQUAL "Intel")
   set (COMPILE_FLAGS "${COMPILE_FLAGS} -ftz")
   # flush underflow to zero, automatically set if -O[1,2,3]
 
-  set (COMPILE_FLAGS "${COMPILE_FLAGS} -assume")
-  # assume ...
-  set (COMPILE_FLAGS "${COMPILE_FLAGS} byterecl")
-  #   ... record length is given in bytes (also set by -standard-semantics)
-  set (COMPILE_FLAGS "${COMPILE_FLAGS},fpe_summary")  
-  #   ... print list of floating point exceptions occured during execution
-
   set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
   # disables warnings ...
   set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")

installation/mods_Abaqus/abaqus_v6.env

@@ -16,24 +16,25 @@ from damask import version as DAMASKVERSION
 # Use the version in $PATH
 fortCmd = "ifort"
 
-# -free                        to use free-format FORTRAN 90 syntax
+# -free                           to use free-format FORTRAN 90 syntax
-# -O <0-3>                     optimization level
+# -O <0-3>                        optimization level
-# -fpp                         use FORTRAN preprocessor on source code
+# -fpp                            use FORTRAN preprocessor on source code
-# -openmp                      build with openMP support
+# -openmp                         build with openMP support
-# -w90 -w95                    suppress messages about use of non-standard Fortran (previous version of abaqus_v6.env only)
+# -w90 -w95                       suppress messages about use of non-standard Fortran (previous version of abaqus_v6.env only)
-# -WB                          turn a compile-time bounds check into a warning (previous version of abaqus_v6.env only)
+# -WB                             turn a compile-time bounds check into a warning (previous version of abaqus_v6.env only)
-# -mP2OPT_hpo_vec_divbyzero=F  inofficial compiler switch, proposed by abaqus but highly dubios (previous version of abaqus_v6.env only)
+# -mP2OPT_hpo_vec_divbyzero=F     inofficial compiler switch, proposed by abaqus but highly dubios (previous version of abaqus_v6.env only)
-# -ftz                         flush underflow to zero
+# -ftz                            flush underflow to zero
-# -diag-disable 5268           disable warnings about line length > 132 (only comments there anyway)
+# -diag-disable 5268              disable warnings about line length > 132 (only comments there anyway)
-# -implicitnone                assume no implicit types (e.g. i for integer)
+# -implicitnone                   assume no implicit types (e.g. i for integer)
-# -assume byterecl             count record length in bytes
+# -assume nostd_std_mod_proc_name avoid problems with libraries compiled without that option
-# -real-size 64 -DFLOAT=8      assume size of real to be 8 bytes, matches our definition of pReal
+# -real-size 64 -DFLOAT=8         assume size of real to be 8 bytes, matches our definition of pReal
-# -integer-size 32 -DINT=4     assume size of integer to be 4 bytes, matches our definition of pInt
+# -integer-size 32 -DINT=4        assume size of integer to be 4 bytes, matches our definition of pInt
 
 compile_fortran = (fortCmd + " -c -fPIC -auto -shared-intel " + 
                    "-I%I -free -O1 -fpp -openmp " +
                    "-ftz -diag-disable 5268 " +
-                   "-implicitnone -assume byterecl -stand f08 -standard-semantics " +
+                   "-implicitnone -stand f08 -standard-semantics " +
+                   "-assume nostd_std_mod_proc_name " +
                    "-real-size 64 -integer-size 32 -DFLOAT=8 -DINT=4 " +
                    '-DDAMASKVERSION=\\\"%s\\\"'%DAMASKVERSION)
 

installation/mods_MarcMentat/2014.2/Marc_tools/include_linux64

@@ -416,7 +416,7 @@ then
 PROFILE=" $PROFILE -pg"
 fi
 
-FORT_OPT="-c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr -mp1 -WB"
+FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr -mp1 -WB"
 if test "$MTHREAD" = "OPENMP"
 then
   FORT_OPT=" $FORT_OPT -openmp"
@@ -458,21 +458,21 @@ DAMASKVERSION="'"$DAMASKVERSION"'"
 DFORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
  -openmp -openmp_report2 -openmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
  -openmp -openmp_report2 -openmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
  -openmp -openmp_report2 -openmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
@@ -492,21 +492,21 @@ then
   DFORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_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=2014.2.2 -DDAMASKVERSION=$DAMASKVERSION \
    -openmp -openmp_report2 -openmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_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=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
    -openmp -openmp_report2 -openmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014.2 -DDAMASKVERSION=$DAMASKVERSION \
    -openmp -openmp_report2 -openmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"

installation/mods_MarcMentat/2014/Marc_tools/include_linux64

@@ -410,7 +410,7 @@ then
 PROFILE="-prof-gen=srcpos"
 fi
 
-FORT_OPT="-c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr -mp1 -WB"
+FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr -mp1 -WB"
 if test "$MTHREAD" = "OPENMP"
 then
   FORT_OPT=" $FORT_OPT -openmp"
@@ -452,21 +452,21 @@ DAMASKVERSION="'"$DAMASKVERSION"'"
 DFORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
  -openmp -openmp_report2 -openmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
  -openmp -openmp_report2 -openmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
  -openmp -openmp_report2 -openmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
@@ -486,21 +486,21 @@ then
   DFORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_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=2014 -DDAMASKVERSION=$DAMASKVERSION \
    -openmp -openmp_report2 -openmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_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=2014 -DDAMASKVERSION=$DAMASKVERSION \
    -openmp -openmp_report2 -openmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2014 -DDAMASKVERSION=$DAMASKVERSION \
    -openmp -openmp_report2 -openmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"

installation/mods_MarcMentat/2015/Marc_tools/include_linux64

@@ -419,7 +419,7 @@ then
 PROFILE=" $PROFILE -pg"
 fi
 
-FORT_OPT="-c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr -mp1 -WB"
+FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr -mp1 -WB"
 if test "$MTHREAD" = "OPENMP"
 then
   FORT_OPT=" $FORT_OPT -openmp"
@@ -454,21 +454,21 @@ fi
 DFORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
  -openmp -openmp_report2 -openmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
  -openmp -openmp_report2 -openmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
  -openmp -openmp_report2 -openmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
@@ -488,21 +488,21 @@ then
   DFORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_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=2015 -DDAMASKVERSION=$DAMASKVERSION \
    -openmp -openmp_report2 -openmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_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=2015 -DDAMASKVERSION=$DAMASKVERSION \
    -openmp -openmp_report2 -openmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2015 -DDAMASKVERSION=$DAMASKVERSION \
    -openmp -openmp_report2 -openmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"

installation/mods_MarcMentat/2016/Marc_tools/include_linux64

@@ -449,7 +449,7 @@ then
 PROFILE=" $PROFILE -pg"
 fi
 
-FORT_OPT="-c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr -mp1 -WB -fp-model source"
+FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source"
 if test "$MTHREAD" = "OPENMP"
 then
   FORT_OPT=" $FORT_OPT -qopenmp"
@@ -484,21 +484,21 @@ fi
 DFORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
 DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
@@ -518,21 +518,21 @@ then
   DFORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -qopenmp -qopenmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -qopenmp -qopenmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
   DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"
-  DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -qopenmp -qopenmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS"

installation/mods_MarcMentat/2017/Marc_tools/include_linux64

@@ -457,7 +457,7 @@ then
 PROFILE=" $PROFILE -pg"
 fi
 
-FORT_OPT="-c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr -mp1 -WB -fp-model source"
+FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source"
 if test "$MTHREAD" = "OPENMP"
 then
   FORT_OPT=" $FORT_OPT -qopenmp"
@@ -494,21 +494,21 @@ fi
 DFORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O0 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 DFORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -O1 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
+DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias -O2 $I8FFLAGS -I$MARC_SOURCE/common \
  -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
  -qopenmp -qopenmp-threadprivate=compat\
  -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
@@ -528,21 +528,21 @@ then
   DFORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTLOWMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTLOWMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -qopenmp -qopenmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
   DFORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTRANMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTRANMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -qopenmp -qopenmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES  -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
   DFORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-enable sc3 -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
-  DFORTHIGHMP="$FCOMP -c -assume byterecl -stand f08 -standard-semantics -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
+  DFORTHIGHMP="$FCOMP -c -implicitnone -stand f08 -standard-semantics -assume nostd_std_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB  -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
    -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2016 -DDAMASKVERSION=$DAMASKVERSION \
    -qopenmp -qopenmp-threadprivate=compat\
    -I$MARC_SOURCE/${BCS_DIR}/common -I$MARC_SOURCE/mumpssolver/include $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"

installation/mods_MarcMentat/installation.txt

@@ -16,7 +16,7 @@ The Intel Fortran compiler needs to be installed.
 
 APPENDIX:
 
-The structure of this directory should be (VERSION = 2010.2 or 2011 or 2012 or 2013 or 2014):
+The structure of this directory should be (VERSION = 20XX or 20XX.Y)
 
 ./installation.txt                              this text
 ./apply_MPIE_modifications                      script file to apply modifications to the installation

src/DAMASK_spectral.f90

@@ -12,6 +12,8 @@ program DAMASK_spectral
    compiler_version, &
    compiler_options
 #endif
+#include <petsc/finclude/petscsys.h>
+ use PETScsys
  use prec, only: &
    pInt, &
    pLongInt, &
@@ -70,7 +72,6 @@ program DAMASK_spectral
    DAMAGE_nonlocal_ID
  use spectral_utilities, only: &
    utilities_init, &
-   utilities_destroy, &
    tSolutionState, &
    tLoadCase, &
    cutBack, &
@@ -84,11 +85,8 @@ program DAMASK_spectral
  use spectral_damage
  use spectral_thermal
 
-
  implicit none
 
-#include <petsc/finclude/petscsys.h>
-
 !--------------------------------------------------------------------------------------------------
 ! variables related to information from load case and geom file
  real(pReal), dimension(9) :: temp_valueVector = 0.0_pReal                                          !< temporarily from loadcase file when reading in tensors (initialize to 0.0)
@@ -143,18 +141,11 @@ program DAMASK_spectral
  integer(pInt), parameter :: maxByteOut = 2147483647-4096                                           !< limit of one file output write https://trac.mpich.org/projects/mpich/ticket/1742
  integer(pInt), parameter :: maxRealOut = maxByteOut/pReal
  integer(pLongInt), dimension(2) :: outputIndex
- PetscErrorCode :: ierr
+ integer :: ierr
+
  external :: &
-   quit, &
+   quit
-   MPI_file_open, &
+
-   MPI_file_close, &
-   MPI_file_seek, &
-   MPI_file_get_position, &
-   MPI_file_write, &
-   MPI_abort, &
-   MPI_finalize, &
-   MPI_allreduce, &
-   PETScFinalize
 
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
@@ -442,10 +433,9 @@ program DAMASK_spectral
    do i = 1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1         ! slice the output of my process in chunks not exceeding the limit for one output
      outputIndex = int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &               ! QUESTION: why not starting i at 0 instead of murky 1?
                              min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
-     call MPI_file_write(resUnit, &
+     call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)), &
-                         reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)), &
+                                 [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
-                                [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
+                         int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)), &
-                         (outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt), &
                          MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
      if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_write')
    enddo
@@ -634,8 +624,8 @@ program DAMASK_spectral
            outputIndex=int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &
                       min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
            call MPI_file_write(resUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
-                                         [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
+                                       [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
-                               (outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt),&
+                               int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)),&
                                MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
            if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_write')
          enddo
@@ -682,22 +672,12 @@ end program DAMASK_spectral
 !> stderr. Exit code 3 signals no severe problems, but some increments did not converge
 !--------------------------------------------------------------------------------------------------
 subroutine quit(stop_id)
+#include <petsc/finclude/petscsys.h>
+ use MPI
  use prec, only: &
    pInt
- use spectral_mech_Basic, only: &
-   BasicPETSC_destroy
- use spectral_mech_Polarisation, only: &
-   Polarisation_destroy
- use spectral_damage, only: &
-   spectral_damage_destroy
- use spectral_thermal, only: &
-   spectral_thermal_destroy
- use spectral_utilities, only: &
-   utilities_destroy
-
- implicit none
  
-#include <petsc/finclude/petscsys.h>
+ implicit none
  integer(pInt), intent(in) :: stop_id
  integer, dimension(8) :: dateAndTime                                                               ! type default integer
  integer(pInt) :: error = 0_pInt
@@ -705,14 +685,7 @@ subroutine quit(stop_id)
  logical :: ErrorInQuit
  
  external :: &
-   PETScFinalize, &
+   PETScFinalize
-   MPI_finalize
-
- call BasicPETSC_destroy()
- call Polarisation_destroy()
- call spectral_damage_destroy()
- call spectral_thermal_destroy()
- call utilities_destroy()
 
  call PETScFinalize(ierr)
  if (ierr /= 0) write(6,'(a)') ' Error in PETScFinalize'

src/mesh.f90

@@ -118,11 +118,6 @@ module mesh
  logical, private :: noPart                                                                         !< for cases where the ABAQUS input file does not use part/assembly information
 #endif
 
-#ifdef Spectral
-#include <petsc/finclude/petscsys.h>
- include 'fftw3-mpi.f03'
-#endif
-
 ! These definitions should actually reside in the FE-solver specific part (different for MARC/ABAQUS)
 ! Hence, I suggest to prefix with "FE_"
 
@@ -481,6 +476,10 @@ subroutine mesh_init(ip,el)
  use, intrinsic :: iso_fortran_env, only: &
    compiler_version, &
    compiler_options
+#endif
+#ifdef Spectral
+#include <petsc/finclude/petscsys.h>
+ use PETScsys
 #endif
  use DAMASK_interface
  use IO, only: &
@@ -516,6 +515,7 @@ subroutine mesh_init(ip,el)
 
  implicit none
 #ifdef Spectral
+ include 'fftw3-mpi.f03'
  integer(C_INTPTR_T) :: devNull, local_K, local_K_offset
  integer :: ierr, worldsize
 #endif
@@ -524,8 +524,6 @@ subroutine mesh_init(ip,el)
  integer(pInt) :: j
  logical :: myDebug
 
- external :: MPI_comm_size
-
  write(6,'(/,a)')   ' <<<+-  mesh init  -+>>>'
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"

src/numerics.f90

@@ -10,9 +10,6 @@ module numerics
 
  implicit none
  private
-#ifdef PETSc
-#include <petsc/finclude/petsc.h90>
-#endif
  character(len=64), parameter, private :: &
    numerics_CONFIGFILE        = 'numerics.config'                                                   !< name of configuration file
 
@@ -216,6 +213,10 @@ subroutine numerics_init
    IO_warning, &
    IO_timeStamp, &
    IO_EOF
+#ifdef PETSc
+#include <petsc/finclude/petscsys.h>
+   use petscsys
+#endif
 #if defined(Spectral) || defined(FEM)
 !$ use OMP_LIB, only: omp_set_num_threads                                                           ! Use the standard conforming module file for omp if using the spectral solver
  implicit none
@@ -232,9 +233,7 @@ subroutine numerics_init
    line
 !$ character(len=6) DAMASK_NumThreadsString                                                         ! environment variable DAMASK_NUM_THREADS
  external :: &
-   MPI_Comm_rank, &
+   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
-   MPI_Comm_size, &
-   MPI_Abort
 
 #ifdef PETSc
  call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr)

src/spectral_damage.f90

@@ -4,6 +4,10 @@
 !> @brief Spectral solver for nonlocal damage
 !--------------------------------------------------------------------------------------------------
 module spectral_damage
+#include <petsc/finclude/petscsnes.h>
+#include <petsc/finclude/petscdmda.h>
+ use PETScdmda
+ use PETScsnes
  use prec, only: & 
    pInt, &
    pReal
@@ -18,7 +22,6 @@ module spectral_damage
 
  implicit none
  private
-#include <petsc/finclude/petsc.h90>
 
  character (len=*), parameter, public :: &
    spectral_damage_label = 'spectraldamage'
@@ -46,13 +49,9 @@ module spectral_damage
  public :: &
    spectral_damage_init, &
    spectral_damage_solution, &
-   spectral_damage_forward, &
+   spectral_damage_forward
-   spectral_damage_destroy
  external :: &
-   PETScFinalize, &
+   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
-   MPI_Abort, &
-   MPI_Bcast, &
-   MPI_Allreduce
 
 contains
 
@@ -79,32 +78,22 @@ subroutine spectral_damage_init()
    damage_nonlocal_getMobility
    
  implicit none
- integer(pInt), dimension(:), allocatable :: localK  
+ PetscInt, dimension(:), allocatable :: localK  
  integer(pInt) :: proc
  integer(pInt) :: i, j, k, cell
  DM :: damage_grid
  Vec :: uBound, lBound
  PetscErrorCode :: ierr
  character(len=100) :: snes_type
-
  external :: &
-   SNESCreate, &
    SNESSetOptionsPrefix, &
-   DMDACreate3D, &
-   SNESSetDM, &
-   DMDAGetCorners, &
-   DMCreateGlobalVector, &
-   DMDASNESSetFunctionLocal, &
-   SNESSetFromOptions, &
    SNESGetType, &
-   VecSet, &
+   DMDAGetCorners, &
-   DMGetGlobalVector, &
+   DMDASNESSetFunctionLocal
-   DMRestoreGlobalVector, &
-   SNESVISetVariableBounds
 
  write(6,'(/,a)') ' <<<+-  spectral_damage init  -+>>>'
  write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, volume in press, '
- write(6,'(/,a)') ' chapter Spectral Solvers for Crystal Plasticity and Multi-Physics Simulations. Springer, 2018 '
+ write(6,'(a,/)') ' chapter Spectral Solvers for Crystal Plasticity and Multi-Physics Simulations. Springer, 2018 '
  write(6,'(a15,a)')   ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
  
@@ -116,21 +105,23 @@ subroutine spectral_damage_init()
  do proc = 1, worldsize
    call MPI_Bcast(localK(proc),1,MPI_INTEGER,proc-1,PETSC_COMM_WORLD,ierr)
  enddo  
- call DMDACreate3d(PETSC_COMM_WORLD, &
+ call DMDACreate3D(PETSC_COMM_WORLD, &
         DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, &                                     !< cut off stencil at boundary
         DMDA_STENCIL_BOX, &                                                                         !< Moore (26) neighborhood around central point
         grid(1),grid(2),grid(3), &                                                                  !< global grid
         1, 1, worldsize, &
         1, 0, &                                                                                     !< #dof (damage phase field), ghost boundary width (domain overlap)
-        grid(1),grid(2),localK, &                                                                   !< local grid
+        [grid(1)],[grid(2)],localK, &                                                               !< local grid
         damage_grid,ierr)                                                                           !< handle, error
  CHKERRQ(ierr)
  call SNESSetDM(damage_snes,damage_grid,ierr); CHKERRQ(ierr)                                        !< connect snes to da
+ call DMsetFromOptions(damage_grid,ierr); CHKERRQ(ierr)
+ call DMsetUp(damage_grid,ierr); CHKERRQ(ierr)
  call DMCreateGlobalVector(damage_grid,solution,ierr); CHKERRQ(ierr)                                !< global solution vector (grid x 1, i.e. every def grad tensor)
  call DMDASNESSetFunctionLocal(damage_grid,INSERT_VALUES,spectral_damage_formResidual,&
-                                                                            PETSC_NULL_OBJECT,ierr) !< residual vector of same shape as solution vector
+                                                                            PETSC_NULL_SNES,ierr)   !< residual vector of same shape as solution vector
  CHKERRQ(ierr) 
- call SNESSetFromOptions(damage_snes,ierr); CHKERRQ(ierr)                                           !< pull it all together with additional cli arguments
+ call SNESSetFromOptions(damage_snes,ierr); CHKERRQ(ierr)                                           !< pull it all together with additional CLI arguments
  call SNESGetType(damage_snes,snes_type,ierr); CHKERRQ(ierr)
  if (trim(snes_type) == 'vinewtonrsls' .or. &
      trim(snes_type) == 'vinewtonssls') then
@@ -138,7 +129,7 @@ subroutine spectral_damage_init()
    call DMGetGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
    call VecSet(lBound,0.0,ierr); CHKERRQ(ierr)
    call VecSet(uBound,1.0,ierr); CHKERRQ(ierr)
-   call SNESVISetVariableBounds(damage_snes,lBound,uBound,ierr)                                        !< variable bounds for variational inequalities like contact mechanics, damage etc.
+   call SNESVISetVariableBounds(damage_snes,lBound,uBound,ierr)                                     !< variable bounds for variational inequalities like contact mechanics, damage etc.
    call DMRestoreGlobalVector(damage_grid,lBound,ierr); CHKERRQ(ierr)
    call DMRestoreGlobalVector(damage_grid,uBound,ierr); CHKERRQ(ierr)
  endif
@@ -206,8 +197,7 @@ type(tSolutionState) function spectral_damage_solution(timeinc,timeinc_old,loadC
  external :: &
    VecMin, &
    VecMax, &
-   SNESSolve, &
+   SNESSolve
-   SNESGetConvergedReason
 
  spectral_damage_solution%converged =.false.
  
@@ -216,7 +206,7 @@ type(tSolutionState) function spectral_damage_solution(timeinc,timeinc_old,loadC
  params%timeinc = timeinc
  params%timeincOld = timeinc_old
 
- call SNESSolve(damage_snes,PETSC_NULL_OBJECT,solution,ierr); CHKERRQ(ierr)
+ call SNESSolve(damage_snes,PETSC_NULL_VEC,solution,ierr); CHKERRQ(ierr)
  call SNESGetConvergedReason(damage_snes,reason,ierr); CHKERRQ(ierr)
 
  if (reason < 1) then
@@ -244,14 +234,12 @@ type(tSolutionState) function spectral_damage_solution(timeinc,timeinc_old,loadC
 
  call VecMin(solution,position,minDamage,ierr); CHKERRQ(ierr)
  call VecMax(solution,position,maxDamage,ierr); CHKERRQ(ierr)
- if (worldrank == 0) then 
+ if (spectral_damage_solution%converged) &
-   if (spectral_damage_solution%converged) &
+    write(6,'(/,a)') ' ... nonlocal damage converged .....................................'
-     write(6,'(/,a)') ' ... nonlocal damage converged .....................................'
+  write(6,'(/,a,f8.6,2x,f8.6,2x,f8.6,/)',advance='no') ' Minimum|Maximum|Delta Damage      = ',&
-   write(6,'(/,a,f8.6,2x,f8.6,2x,f8.6,/)',advance='no') ' Minimum|Maximum|Delta Damage      = ',&
                                                        minDamage, maxDamage, stagNorm
-   write(6,'(/,a)') ' ==========================================================================='
+ write(6,'(/,a)') ' ==========================================================================='
-   flush(6) 
+ flush(6) 
- endif 
 
 end function spectral_damage_solution
 
@@ -361,9 +349,6 @@ subroutine spectral_damage_forward()
  DM :: dm_local
  PetscScalar,  dimension(:,:,:), pointer     :: x_scal
  PetscErrorCode                              :: ierr
- 
- external :: &
-   SNESGetDM
 
  if (cutBack) then 
    damage_current = damage_lastInc
@@ -397,23 +382,6 @@ subroutine spectral_damage_forward()
    call MPI_Allreduce(MPI_IN_PLACE,mobility_ref,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
  endif  
 
- end subroutine spectral_damage_forward
+end subroutine spectral_damage_forward
-
-!--------------------------------------------------------------------------------------------------
-!> @brief destroy routine
-!--------------------------------------------------------------------------------------------------
-subroutine spectral_damage_destroy()
-
- implicit none
- PetscErrorCode :: ierr
-
- external :: &
-   VecDestroy, &
-   SNESDestroy
-
- call VecDestroy(solution,ierr); CHKERRQ(ierr)
- call SNESDestroy(damage_snes,ierr); CHKERRQ(ierr)
-
-end subroutine spectral_damage_destroy
 
 end module spectral_damage

src/spectral_interface.f90

@@ -11,9 +11,9 @@
 module DAMASK_interface
  use prec, only: &
    pInt
+
  implicit none
  private
-#include <petsc/finclude/petscsys.h>
  logical,             public, protected :: appendToOutFile = .false.                                !< Append to existing spectralOut file (in case of restart, not in case of regridding)
  integer(pInt),       public, protected :: spectralRestartInc = 0_pInt                              !< Increment at which calculation starts
  character(len=1024), public, protected :: &
@@ -44,7 +44,13 @@ contains
 subroutine DAMASK_interface_init()
  use, intrinsic :: &
    iso_fortran_env
-
+#include <petsc/finclude/petscsys.h>
+#if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR!=9
+=================================================================================================== 
+=========================   THIS VERSION OF DAMASK REQUIRES PETSc 3.9.x   ========================= 
+===================================================================================================
+#endif
+ use PETScSys
  use system_routines, only: &
    getHostName
 
@@ -72,11 +78,8 @@ subroutine DAMASK_interface_init()
  logical        :: error
  external :: &
    quit,&
-   MPI_Comm_rank,&
+   PETScErrorF, &                                                                                   ! is called in the CHKERRQ macro
-   MPI_Comm_size,&
+   PETScInitialize
-   PETScInitialize, &
-   MPI_Init_Thread, &
-   MPI_abort
 
  open(6, encoding='UTF-8')                                                                          ! for special characters in output
 
@@ -91,7 +94,7 @@ subroutine DAMASK_interface_init()
    call quit(1_pInt)
  endif
 #endif
- call PetscInitialize(PETSC_NULL_CHARACTER,ierr)                                                    ! according to PETSc manual, that should be the first line in the code
+ call PETScInitialize(PETSC_NULL_CHARACTER,ierr)                                                    ! according to PETSc manual, that should be the first line in the code
  CHKERRQ(ierr)                                                                                      ! this is a macro definition, it is case sensitive
  call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,ierr);CHKERRQ(ierr)
  call MPI_Comm_size(PETSC_COMM_WORLD,worldsize,ierr);CHKERRQ(ierr)
@@ -104,10 +107,6 @@ subroutine DAMASK_interface_init()
      write(output_unit,'(a)') ' STDERR != 0'
      call quit(1_pInt)
    endif
-   if (PETSC_VERSION_MAJOR /= 3 .or. PETSC_VERSION_MINOR /= 7) then
-     write(6,'(a,2(i1.1,a))') 'PETSc ',PETSC_VERSION_MAJOR,'.',PETSC_VERSION_MINOR,'.x not supported'
-     call quit(1_pInt)
-   endif
  else mainProcess
    close(6)                                                                                         ! disable output for non-master processes (open 6 to rank specific file for debug)
    open(6,file='/dev/null',status='replace')                                                        ! close(6) alone will leave some temp files in cwd
@@ -525,5 +524,4 @@ pure function IIO_stringPos(string)
 
 end function IIO_stringPos
 
-
 end module

src/spectral_mech_Basic.f90

@@ -5,6 +5,10 @@
 !> @brief Basic scheme PETSc solver
 !--------------------------------------------------------------------------------------------------
 module spectral_mech_basic
+#include <petsc/finclude/petscsnes.h>
+#include <petsc/finclude/petscdmda.h>
+ use PETScdmda
+ use PETScsnes
  use prec, only: & 
    pInt, &
    pReal
@@ -16,7 +20,6 @@ module spectral_mech_basic
 
  implicit none
  private
-#include <petsc/finclude/petsc.h90>
 
  character (len=*), parameter, public :: &
    DAMASK_spectral_SolverBasicPETSC_label = 'basicpetsc'
@@ -64,13 +67,9 @@ module spectral_mech_basic
  public :: &
    basicPETSc_init, &
    basicPETSc_solution, &
-   BasicPETSc_forward, &
+   BasicPETSc_forward
-   basicPETSc_destroy
  external :: &
-   PETScFinalize, &
+   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
-   MPI_Abort, &
-   MPI_Bcast, &
-   MPI_Allreduce
 
 contains
 
@@ -118,25 +117,18 @@ subroutine basicPETSc_init
 
  PetscErrorCode :: ierr
  PetscScalar, pointer, dimension(:,:,:,:)   ::  F
-
+ PetscInt, dimension(:), allocatable :: localK  
- integer(pInt), dimension(:), allocatable :: localK  
  integer(pInt) :: proc
  character(len=1024) :: rankStr
  
  external :: &
-   SNESCreate, &
    SNESSetOptionsPrefix, &
-   DMDACreate3D, &
-   SNESSetDM, &
-   DMCreateGlobalVector, &
-   DMDASNESSetFunctionLocal, &
-   SNESGetConvergedReason, &
    SNESSetConvergenceTest, &
-   SNESSetFromOptions
+   DMDASNESsetFunctionLocal
    
  write(6,'(/,a)') ' <<<+-  DAMASK_spectral_solverBasicPETSc init  -+>>>'
  write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity, 66:31–45, 2015'
- write(6,'(/,a)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
+ write(6,'(a,/)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
 
@@ -159,16 +151,18 @@ subroutine basicPETSc_init
         grid(1),grid(2),grid(3), &                                                                  ! global grid
         1 , 1, worldsize, &
         9, 0, &                                                                                     ! #dof (F tensor), ghost boundary width (domain overlap)
-        grid(1),grid(2),localK, &                                                                   ! local grid
+        [grid(1)],[grid(2)],localK, &                                                               ! local grid
         da,ierr)                                                                                    ! handle, error
  CHKERRQ(ierr)
  call SNESSetDM(snes,da,ierr); CHKERRQ(ierr)                                                        ! connect snes to da
- call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)                                     ! global solution vector (grid x 9, i.e. every def grad tensor)
+ call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
- call DMDASNESSetFunctionLocal(da,INSERT_VALUES,BasicPETSC_formResidual,PETSC_NULL_OBJECT,ierr)     ! residual vector of same shape as solution vector
+ call DMsetUp(da,ierr); CHKERRQ(ierr)
+ call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)                                     ! global solution vector (grid x 9, i.e. every def grad tensor)
+ call DMDASNESsetFunctionLocal(da,INSERT_VALUES,BasicPETSC_formResidual,PETSC_NULL_SNES,ierr)       ! residual vector of same shape as solution vector
  CHKERRQ(ierr) 
- call SNESSetConvergenceTest(snes,BasicPETSC_converged,PETSC_NULL_OBJECT,PETSC_NULL_FUNCTION,ierr)  ! specify custom convergence check function "_converged"
+ call SNESsetConvergenceTest(snes,BasicPETSC_converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)    ! specify custom convergence check function "_converged"
  CHKERRQ(ierr)
- call SNESSetFromOptions(snes,ierr); CHKERRQ(ierr)                                                  ! pull it all together with additional cli arguments
+ call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr)                                                  ! pull it all together with additional CLI arguments
 
 !--------------------------------------------------------------------------------------------------
 ! init fields                 
@@ -255,8 +249,7 @@ type(tSolutionState) function basicPETSc_solution(incInfoIn,timeinc,timeinc_old,
  SNESConvergedReason :: reason
 
  external :: &
-   SNESSolve, &
+   SNESsolve
-   SNESGetConvergedReason
 
  incInfo = incInfoIn
 
@@ -276,7 +269,7 @@ type(tSolutionState) function basicPETSc_solution(incInfoIn,timeinc,timeinc_old,
 
 !--------------------------------------------------------------------------------------------------
 ! solve BVP 
- call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr); CHKERRQ(ierr)
+ call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------
 ! check convergence
@@ -334,10 +327,6 @@ subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr)
  real(pReal), dimension(3,3) :: &
    deltaF_aim
 
- external :: &
-   SNESGetNumberFunctionEvals, &
-   SNESGetIterationNumber
-
  call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
  call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
 
@@ -551,25 +540,4 @@ subroutine BasicPETSc_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation
   
 end subroutine BasicPETSc_forward
 
-!--------------------------------------------------------------------------------------------------
-!> @brief destroy routine
-!--------------------------------------------------------------------------------------------------
-subroutine BasicPETSc_destroy()
- use spectral_utilities, only: &
-   Utilities_destroy
-
- implicit none
- PetscErrorCode :: ierr
-
- external :: &
-   VecDestroy, &
-   SNESDestroy, &
-   DMDestroy
-
- call VecDestroy(solution_vec,ierr); CHKERRQ(ierr)
- call SNESDestroy(snes,ierr); CHKERRQ(ierr)
- call DMDestroy(da,ierr); CHKERRQ(ierr)
-
-end subroutine BasicPETSc_destroy
-
 end module spectral_mech_basic

src/spectral_mech_Polarisation.f90

@@ -5,6 +5,10 @@
 !> @brief Polarisation scheme solver
 !--------------------------------------------------------------------------------------------------
 module spectral_mech_Polarisation
+#include <petsc/finclude/petscsnes.h>
+#include <petsc/finclude/petscdmda.h>
+ use PETScdmda
+ use PETScsnes
  use prec, only: & 
    pInt, &
    pReal
@@ -16,7 +20,6 @@ module spectral_mech_Polarisation
 
  implicit none
  private
-#include <petsc/finclude/petsc.h90>
 
  character (len=*), parameter, public :: &
    DAMASK_spectral_solverPolarisation_label = 'polarisation'
@@ -70,13 +73,9 @@ module spectral_mech_Polarisation
  public :: &
    Polarisation_init, &
    Polarisation_solution, &
-   Polarisation_forward, &
+   Polarisation_forward
-   Polarisation_destroy
  external :: &
-   PETScFinalize, &
+   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
-   MPI_Abort, &
-   MPI_Bcast, &
-   MPI_Allreduce
 
 contains
 
@@ -125,28 +124,21 @@ subroutine Polarisation_init
 
  PetscErrorCode :: ierr
  PetscScalar, pointer, dimension(:,:,:,:) :: &
-   FandF_tau, &                                                                                                    ! overall pointer to solution data
+   FandF_tau, &                                                                                     ! overall pointer to solution data
-   F, &                                                                                                         ! specific (sub)pointer
+   F, &                                                                                             ! specific (sub)pointer
-   F_tau                                                                                                     ! specific (sub)pointer
+   F_tau                                                                                            ! specific (sub)pointer
-
+ PetscInt, dimension(:), allocatable :: localK 
- integer(pInt), dimension(:), allocatable :: localK  
  integer(pInt) :: proc
  character(len=1024) :: rankStr
  
  external :: &
-   SNESCreate, &
    SNESSetOptionsPrefix, &
-   DMDACreate3D, &
-   SNESSetDM, &
-   DMCreateGlobalVector, &
-   DMDASNESSetFunctionLocal, &
-   SNESGetConvergedReason, &
    SNESSetConvergenceTest, &
-   SNESSetFromOptions
+   DMDASNESsetFunctionLocal
    
  write(6,'(/,a)') ' <<<+-  DAMASK_spectral_solverPolarisation init  -+>>>'
  write(6,'(/,a)') ' Shanthraj et al., International Journal of Plasticity, 66:31–45, 2015'
- write(6,'(/,a)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
+ write(6,'(a,/)') ' https://doi.org/10.1016/j.ijplas.2014.02.006'
  write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
 
@@ -171,16 +163,18 @@ subroutine Polarisation_init
         grid(1),grid(2),grid(3), &                                                                  ! global grid
         1 , 1, worldsize, &
         18, 0, &                                                                                    ! #dof (F tensor), ghost boundary width (domain overlap)
-        grid(1),grid(2),localK, &                                                                   ! local grid
+        [grid(1)],[grid(2)],localK, &                                                               ! local grid
         da,ierr)                                                                                    ! handle, error
  CHKERRQ(ierr)
  call SNESSetDM(snes,da,ierr); CHKERRQ(ierr)                                                        ! connect snes to da
- call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)                                     ! global solution vector (grid x 9, i.e. every def grad tensor)
+ call DMsetFromOptions(da,ierr); CHKERRQ(ierr)
- call DMDASNESSetFunctionLocal(da,INSERT_VALUES,Polarisation_formResidual,PETSC_NULL_OBJECT,ierr)   ! residual vector of same shape as solution vector
+ call DMsetUp(da,ierr); CHKERRQ(ierr)
+ call DMcreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)                                     ! global solution vector (grid x 18, i.e. every def grad tensor)
+ call DMDASNESsetFunctionLocal(da,INSERT_VALUES,Polarisation_formResidual,PETSC_NULL_SNES,ierr)     ! residual vector of same shape as solution vector
  CHKERRQ(ierr) 
- call SNESSetConvergenceTest(snes,Polarisation_converged,PETSC_NULL_OBJECT,PETSC_NULL_FUNCTION,ierr)  ! specify custom convergence check function "_converged"
+ call SNESsetConvergenceTest(snes,Polarisation_converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,ierr)  ! specify custom convergence check function "_converged"
  CHKERRQ(ierr)
- call SNESSetFromOptions(snes,ierr); CHKERRQ(ierr)                                                  ! pull it all together with additional cli arguments
+ call SNESsetFromOptions(snes,ierr); CHKERRQ(ierr)                                                  ! pull it all together with additional CLI arguments
 
 !--------------------------------------------------------------------------------------------------
 ! init fields                 
@@ -280,8 +274,7 @@ type(tSolutionState) function Polarisation_solution(incInfoIn,timeinc,timeinc_ol
  SNESConvergedReason :: reason
 
  external :: &
-   SNESSolve, &
+   SNESSolve
-   SNESGetConvergedReason
 
  incInfo = incInfoIn
 
@@ -304,7 +297,7 @@ type(tSolutionState) function Polarisation_solution(incInfoIn,timeinc,timeinc_ol
 
 !--------------------------------------------------------------------------------------------------
 ! solve BVP 
- call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr); CHKERRQ(ierr)
+ call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------
 ! check convergence
@@ -375,10 +368,6 @@ subroutine Polarisation_formResidual(in,x_scal,f_scal,dummy,ierr)
  integer(pInt) :: &
    i, j, k, e
 
- external :: &
-   SNESGetNumberFunctionEvals, &
-   SNESGetIterationNumber
-
  F                 => x_scal(1:3,1:3,1,&
                              XG_RANGE,YG_RANGE,ZG_RANGE)
  F_tau             => x_scal(1:3,1:3,2,&
@@ -685,25 +674,4 @@ subroutine Polarisation_forward(guess,timeinc,timeinc_old,loadCaseTime,deformati
 
 end subroutine Polarisation_forward
 
-!--------------------------------------------------------------------------------------------------
-!> @brief destroy routine
-!--------------------------------------------------------------------------------------------------
-subroutine Polarisation_destroy()
- use spectral_utilities, only: &
-   Utilities_destroy
-
- implicit none
- PetscErrorCode :: ierr
-
- external :: &
-   VecDestroy, &
-   SNESDestroy, &
-   DMDestroy
-
- call VecDestroy(solution_vec,ierr); CHKERRQ(ierr)
- call SNESDestroy(snes,ierr); CHKERRQ(ierr)
- call DMDestroy(da,ierr); CHKERRQ(ierr)
-
-end subroutine Polarisation_destroy
-
 end module spectral_mech_Polarisation

src/spectral_thermal.f90

@@ -4,6 +4,10 @@
 !> @brief Spectral solver for thermal conduction
 !--------------------------------------------------------------------------------------------------
 module spectral_thermal
+#include <petsc/finclude/petscsnes.h>
+#include <petsc/finclude/petscdmda.h>
+ use PETScdmda
+ use PETScsnes
  use prec, only: & 
    pInt, &
    pReal
@@ -18,7 +22,6 @@ module spectral_thermal
 
  implicit none
  private
-#include <petsc/finclude/petsc.h90>
 
  character (len=*), parameter, public :: &
    spectral_thermal_label = 'spectralthermal'
@@ -46,13 +49,9 @@ module spectral_thermal
  public :: &
    spectral_thermal_init, &
    spectral_thermal_solution, &
-   spectral_thermal_forward, &
+   spectral_thermal_forward
-   spectral_thermal_destroy
  external :: &
-   PETScFinalize, &
+   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
-   MPI_Abort, &
-   MPI_Bcast, &
-   MPI_Allreduce
 
 contains
 
@@ -92,22 +91,15 @@ subroutine spectral_thermal_init
  PetscErrorCode :: ierr
 
  external :: &
-   SNESCreate, &
+   SNESsetOptionsPrefix, &
-   SNESSetOptionsPrefix, &
+   DMDAgetCorners, &
-   DMDACreate3D, &
+   DMDASNESsetFunctionLocal
-   SNESSetDM, &
-   DMDAGetCorners, &
-   DMCreateGlobalVector, &
-   DMDASNESSetFunctionLocal, &
-   SNESSetFromOptions
    
- mainProcess: if (worldrank == 0_pInt) then
+ write(6,'(/,a)') ' <<<+-  spectral_thermal init  -+>>>'
-   write(6,'(/,a)') ' <<<+-  spectral_thermal init  -+>>>'
+ write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, volume in press,'
-   write(6,'(/,a)') ' Shanthraj et al., Handbook of Mechanics of Materials, volume in press,'
+ write(6,'(/,a)') ' chapter Spectral Solvers for Crystal Plasticity and Multi-Physics Simulations. Springer, 2018'
-   write(6,'(/,a)') ' chapter Spectral Solvers for Crystal Plasticity and Multi-Physics Simulations. Springer, 2018'
+ write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
-   write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
 #include "compilation_info.f90"
- endif mainProcess
  
 !--------------------------------------------------------------------------------------------------
 ! initialize solver specific parts of PETSc
@@ -117,21 +109,23 @@ subroutine spectral_thermal_init
  do proc = 1, worldsize
    call MPI_Bcast(localK(proc),1,MPI_INTEGER,proc-1,PETSC_COMM_WORLD,ierr)
  enddo  
- call DMDACreate3d(PETSC_COMM_WORLD, &
+ call DMDACreate3D(PETSC_COMM_WORLD, &
         DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, &                                     ! cut off stencil at boundary
         DMDA_STENCIL_BOX, &                                                                         ! Moore (26) neighborhood around central point
         grid(1),grid(2),grid(3), &                                                                  ! global grid
         1, 1, worldsize, &
-        1, 0, &                                                                                     ! #dof (temperature field), ghost boundary width (domain overlap)
+        1, 0, &                                                                                     !< #dof (thermal phase field), ghost boundary width (domain overlap)
-        grid (1),grid(2),localK, &                                                                  ! local grid
+        [grid(1)],[grid(2)],localK, &                                                               !< local grid
-        thermal_grid,ierr)                                                                          ! handle, error
+        thermal_grid,ierr)                                                                          !< handle, error
  CHKERRQ(ierr)
  call SNESSetDM(thermal_snes,thermal_grid,ierr); CHKERRQ(ierr)                                      ! connect snes to da
+ call DMsetFromOptions(thermal_grid,ierr); CHKERRQ(ierr)
+ call DMsetUp(thermal_grid,ierr); CHKERRQ(ierr)
  call DMCreateGlobalVector(thermal_grid,solution        ,ierr); CHKERRQ(ierr)                       ! global solution vector (grid x 1, i.e. every def grad tensor)
  call DMDASNESSetFunctionLocal(thermal_grid,INSERT_VALUES,spectral_thermal_formResidual,&
-                                                                            PETSC_NULL_OBJECT,ierr) ! residual vector of same shape as solution vector
+                                                                            PETSC_NULL_SNES,ierr)   ! residual vector of same shape as solution vector
  CHKERRQ(ierr) 
- call SNESSetFromOptions(thermal_snes,ierr); CHKERRQ(ierr)                                          ! pull it all together with additional cli arguments
+ call SNESSetFromOptions(thermal_snes,ierr); CHKERRQ(ierr)                                          ! pull it all together with additional CLI arguments
 
 !--------------------------------------------------------------------------------------------------
 ! init fields             
@@ -207,8 +201,7 @@ type(tSolutionState) function spectral_thermal_solution(timeinc,timeinc_old,load
  external :: &
    VecMin, &
    VecMax, &
-   SNESSolve, &
+   SNESSolve
-   SNESGetConvergedReason
 
  spectral_thermal_solution%converged =.false.
  
@@ -217,7 +210,7 @@ type(tSolutionState) function spectral_thermal_solution(timeinc,timeinc_old,load
  params%timeinc = timeinc
  params%timeincOld = timeinc_old
 
- call SNESSolve(thermal_snes,PETSC_NULL_OBJECT,solution,ierr); CHKERRQ(ierr)
+ call SNESSolve(thermal_snes,PETSC_NULL_VEC,solution,ierr); CHKERRQ(ierr)
  call SNESGetConvergedReason(thermal_snes,reason,ierr); CHKERRQ(ierr)
 
  if (reason < 1) then
@@ -246,15 +239,13 @@ type(tSolutionState) function spectral_thermal_solution(timeinc,timeinc_old,load
  enddo; enddo; enddo
 
  call VecMin(solution,position,minTemperature,ierr); CHKERRQ(ierr)
- call VecMax(solution,position,maxTemperature,ierr); CHKERRQ(ierr)
+ call VecMax(solution,position,maxTemperature,ierr); CHKERRQ(ierr) 
- if (worldrank == 0) then 
+ if (spectral_thermal_solution%converged) &
-   if (spectral_thermal_solution%converged) &
+   write(6,'(/,a)') ' ... thermal conduction converged ..................................'
-     write(6,'(/,a)') ' ... thermal conduction converged ..................................'
+ write(6,'(/,a,f8.4,2x,f8.4,2x,f8.4,/)',advance='no') ' Minimum|Maximum|Delta Temperature / K = ',&
-   write(6,'(/,a,f8.4,2x,f8.4,2x,f8.4,/)',advance='no') ' Minimum|Maximum|Delta Temperature / K = ',&
                                                        minTemperature, maxTemperature, stagNorm
-   write(6,'(/,a)') ' ==========================================================================='
+ write(6,'(/,a)') ' ==========================================================================='
-   flush(6) 
+ flush(6) 
- endif 
 
 end function spectral_thermal_solution
 
@@ -361,9 +352,6 @@ subroutine spectral_thermal_forward()
  PetscScalar,  dimension(:,:,:), pointer     :: x_scal
  PetscErrorCode          :: ierr
  
- external :: &
-   SNESGetDM
-
  if (cutBack) then 
    temperature_current = temperature_lastInc
    temperature_stagInc = temperature_lastInc
@@ -401,23 +389,6 @@ subroutine spectral_thermal_forward()
    call MPI_Allreduce(MPI_IN_PLACE,mobility_ref,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
  endif
  
- end subroutine spectral_thermal_forward
+end subroutine spectral_thermal_forward
-
-!--------------------------------------------------------------------------------------------------
-!> @brief destroy routine
-!--------------------------------------------------------------------------------------------------
-subroutine spectral_thermal_destroy()
-
- implicit none
- PetscErrorCode :: ierr
-
- external :: &
-   VecDestroy, &
-   SNESDestroy
-
- call VecDestroy(solution,ierr); CHKERRQ(ierr)
- call SNESDestroy(thermal_snes,ierr); CHKERRQ(ierr)
-
-end subroutine spectral_thermal_destroy
 
 end module spectral_thermal

src/spectral_utilities.f90

@@ -5,6 +5,8 @@
 !--------------------------------------------------------------------------------------------------
 module spectral_utilities
  use, intrinsic :: iso_c_binding
+#include <petsc/finclude/petscsys.h>
+  use PETScSys
  use prec, only: &
    pReal, &
    pInt
@@ -13,7 +15,6 @@ module spectral_utilities
 
  implicit none
  private
-#include <petsc/finclude/petscsys.h>
  include 'fftw3-mpi.f03'
 
  logical,       public             :: cutBack = .false.                                              !< cut back of BVP solver in case convergence is not achieved or a material point is terminally ill
@@ -139,7 +140,6 @@ module spectral_utilities
    utilities_constitutiveResponse, &
    utilities_calculateRate, &
    utilities_forwardField, &
-   utilities_destroy, &
    utilities_updateIPcoords, &
    FIELD_UNDEFINED_ID, &
    FIELD_MECH_ID, &
@@ -147,6 +147,8 @@ module spectral_utilities
    FIELD_DAMAGE_ID
  private :: &
    utilities_getFreqDerivative
+ external :: &
+   PETScErrorF                                                                                      ! is called in the CHKERRQ macro
 
 contains
 
@@ -195,12 +197,6 @@ subroutine utilities_init()
    geomSize
 
  implicit none
-
- external :: &
-   PETScOptionsClear, &
-   PETScOptionsInsertString, &
-   MPI_Abort
-
  PetscErrorCode :: ierr
  integer(pInt)               :: i, j, k
  integer(pInt), dimension(3) :: k_s
@@ -214,6 +210,8 @@ subroutine utilities_init()
    scalarSize = 1_C_INTPTR_T, &
    vecSize = 3_C_INTPTR_T, &
    tensorSize = 9_C_INTPTR_T
+ external :: &
+   PetscOptionsInsertString
 
  write(6,'(/,a)') ' <<<+-  spectral_utilities init  -+>>>'
  write(6,'(/,a)') ' Eisenlohr et al., International Journal of Plasticity, 46:37–53, 2013'
@@ -232,13 +230,13 @@ subroutine utilities_init()
                 trim(PETScDebug), &
                 ' add more using the PETSc_Options keyword in numerics.config '; flush(6)
 
- call PetscOptionsClear(PETSC_NULL_OBJECT,ierr)
+ call PETScOptionsClear(PETSC_NULL_OPTIONS,ierr)
  CHKERRQ(ierr)
- if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(PETSCDEBUG),ierr)
+ if(debugPETSc) call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
  CHKERRQ(ierr)
- call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_defaultOptions),ierr)
+ call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_defaultOptions),ierr)
  CHKERRQ(ierr)
- call PetscOptionsInsertString(PETSC_NULL_OBJECT,trim(petsc_options),ierr)
+ call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr)
  CHKERRQ(ierr)
 
  grid1Red = grid(1)/2_pInt + 1_pInt
@@ -632,9 +630,6 @@ real(pReal) function utilities_divergenceRMS()
  integer(pInt) :: i, j, k, ierr
  complex(pReal), dimension(3)   :: rescaledGeom
 
- external :: &
-   MPI_Allreduce
-
  write(6,'(/,a)') ' ... calculating divergence ................................................'
  flush(6)
 
@@ -686,9 +681,6 @@ real(pReal) function utilities_curlRMS()
  complex(pReal), dimension(3,3) :: curl_fourier
  complex(pReal), dimension(3)   :: rescaledGeom
 
- external :: &
-   MPI_Allreduce
-
  write(6,'(/,a)') ' ... calculating curl ......................................................'
  flush(6)
 
@@ -962,9 +954,6 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
  real(pReal), dimension(3,3,3,3) :: max_dPdF, min_dPdF
  real(pReal)   :: max_dPdF_norm, min_dPdF_norm, defgradDetMin, defgradDetMax, defgradDet
 
- external :: &
-  MPI_Allreduce
-
  write(6,'(/,a)') ' ... evaluating constitutive response ......................................'
  flush(6)
  
@@ -1081,9 +1070,6 @@ function utilities_forwardField(timeinc,field_lastInc,rate,aim)
  real(pReal),                       dimension(3,3)                       :: fieldDiff               !< <a + adot*t> - aim
  PetscErrorCode :: ierr
 
- external :: &
-  MPI_Allreduce
-
  utilities_forwardField = field_lastInc + rate*timeinc
  if (present(aim)) then                                                                             !< correct to match average
    fieldDiff = sum(sum(sum(utilities_forwardField,dim=5),dim=4),dim=3)*wgt
@@ -1175,8 +1161,6 @@ subroutine utilities_updateIPcoords(F)
  integer(pInt) :: i, j, k, m, ierr
  real(pReal),   dimension(3) :: step, offset_coords
  real(pReal),   dimension(3,3) :: Favg
- external &
-   MPI_Bcast
 
 !--------------------------------------------------------------------------------------------------
 ! integration in Fourier space
@@ -1215,21 +1199,4 @@ subroutine utilities_updateIPcoords(F)
 
 end subroutine utilities_updateIPcoords
 
-
-!--------------------------------------------------------------------------------------------------
-!> @brief cleans up
-!--------------------------------------------------------------------------------------------------
-subroutine utilities_destroy()
- implicit none
-
- call fftw_destroy_plan(planTensorForth)
- call fftw_destroy_plan(planTensorBack)
- call fftw_destroy_plan(planVectorForth)
- call fftw_destroy_plan(planVectorBack)
- call fftw_destroy_plan(planScalarForth)
- call fftw_destroy_plan(planScalarBack)
-
-end subroutine utilities_destroy
-
-
 end module spectral_utilities