OpenCPMD · kloeffel · Feb 25, 2023 · Mar 19, 2019 · Feb 26, 2023 · Aug 9, 2019
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diff --git a/configure/CRAY-HPE-CCE-AMDEPYC b/configure/CRAY-HPE-CCE-AMDEPYC
@@ -0,0 +1,49 @@
+#INFO#
+#INFO# Configuration to build a parallel executable for a HPE-Cray
+#INFO# AMD EPYC 7713 under CRAY Fortran compiler.
+#INFO# Modules: craype-x86-trento, craype-network-ofi, cce/15.0.1, cray-dsmml/0.2.2, cray-libsci/23.02.1.1
+#INFO#  libfabric/1.15.2.0, perftools-base/23.02.0, craype/2.7.19, cray-mpich/8.1.24, PrgEnv-cray/8.3.3
+#INFO#
+#INFO# cpmd compiles with cce:
+#INFO#    8.1.7
+#INFO#    8.1.9
+#INFO#    8.2.0
+#INFO# Persistent pointer bug: error: incompatible pointer to integer conversion returning 'size_t *'
+#INFO# Clang build error still present in cce ver. 15.0.1
+#INFO# To link the Cray SciLib:
+#INFO# ‐L $LIBSCI_BASE_DIR/cray/83/sandybridge/lib ‐l sci_cray_mpi ‐l sci_cray
+#INFO#
+#INFO# M. Boero (Strasbourg-Nagoya 2023)
+#INFO#
+     FC='mpif90'
+     CC='mpicc'
+     LD='mpif90'
+     NVCC=''
+     CPP='cpp -P -traditional'
+     CPPFLAGS='-D__Linux  -D__HAS_FFT_DEFAULT -D__PARALLEL -D__HASNT_F08_ISO_FORTRAN_ENV \
+               -D__HAS_BF_STREAM_IO'
+     CPPFLAGS_GROMOS='-DEWALD -DEWATCUT -DHAT_SHAPE -DUNPACKED_GRID \
+               -D__Linux  -D__HAS_FFT_DEFAULT -D__PARALLEL -D__HASNT_F08_ISO_FORTRAN_ENV \
+               -D__HAS_BF_STREAM_IO'
+     FFLAGS_GROMOS='  $(FFLAGS)'
+     FFLAGS_GROMOS_MODULES='  $(FFLAGS)'
+     AR='ar -r'
+     RANLIB='ranlib'
+     if [ $debug ]; then
+       FFLAGS='-e m'
+       CFLAGS=''
+     else
+       FFLAGS='-e m -O2 -Oipa1 -emf -ffree -homp'
+       CFLAGS=''
+     fi
+     if [ $omp ]; then
+       FFLAGS=${FFLAGS}' -fopenmp -fopenmp-simd'
+       OMP3_DISABLED='false'
+#       LIBS=' ‐lsci_cray_mpi ‐lsci_cray -lcray-libsci -lm'
+       LIBS=' ‐lsci_cray_mpi ‐lsci_cray -lm'
+     else
+       echo "Non-OMP settings not available!"
+       exit 1
+       LIBS=''
+     fi
+     LFLAGS=''${LIBS}
diff --git a/configure/CRAY-HPE-GFORTRAN-AMDEPYC b/configure/CRAY-HPE-GFORTRAN-AMDEPYC
@@ -0,0 +1,44 @@
+#INFO#
+#INFO# Configuration to build a parallel MPI/OMP QM/MM executable for a CRAY HPE
+#INFO# using GNU Fortran/C ver. 12.2.0 or later and MPICH 8.1.24 (or later)
+#INFO# Note:The options "-ffast-math"i and "-fstrength-reduce" might allow the code
+#INFO#      to run faster, or die trying (especially the last one !).
+#INFO#      Older GFortran versions are unable to interpret -fallow-argument-mismatch
+#INFO#      and this option has to be suppressed.
+#INFO# More information at https://gcc.gnu.org/onlinedocs/gfortran/Fortran-Dialect-Options.html
+#INFO# Strasbourg/Nagoya - June 2023
+#INFO#
+
+     IRAT=2
+     FC='mpif90'
+     CC='mpicc'
+     LD='mpif90'
+     CPP='cpp -P -traditional'
+     CPPFLAGS='-D__Linux -D__GNU -D__HAS_FFT_DEFAULT -D__HAS_SIZEOF -D__HASNT_OMP_45 \
+               -D__PARALLEL -D__HPC -D__HAS_BF_STREAM_IO'
+     FFLAGS_GROMOS='-ffixed-form  $(FFLAGS)' 
+     FFLAGS_GROMOS_MODULES='$(FFLAGS)' 
+     if [ $debug ]; then
+       FFLAGS='-g -O0 -fcheck=all -Wuninitialized -Wall'
+       CFLAGS='-g -O0 -Wall'
+     else
+       FFLAGS='-O2 -Wall -ffree-line-length-none -falign-commons -funroll-loops -fallow-argument-mismatch -ftree-vectorize -mtune=native'
+       CFLAGS='-O2 -Wall -ffree-line-length-none -falign-commons -funroll-loops -fallow-argument-mismatch -ftree-vectorize -mtune=native'
+     fi
+     if [ $omp ]; then
+       FFLAGS=${FFLAGS}' -fopenmp'
+       OMP3_DISABLED='false'
+#select your own SciLib
+#       LIBS='-static-libgfortran -L/opt/cray/pe/libsci/23.02.1.1/GNU/9.1/x86_64/lib -lsci_gnu_82 -lsci_gnu_82_mp -lsci_gnu_82_mpi -lsci_gnu_82_mpi_mp'
+#       LIBS='-static-libgfortran -L/opt/cray/pe/libsci/23.02.1.1/GNU/9.1/x86_64/lib -lsci_gnu_82 -lm'
+       LIBS='-static-libgfortran -L/lus/home/CT9/gem6092/boero/lib -llapack -lblas -lm'
+     else
+       echo "Non-OMP settings not available!"
+       exit 1
+       LIBS=''
+     fi
+     LFLAGS=' '${LIBS}
+     if [ $coverage ]; then
+       FFLAGS=${FFLAGS}' --coverage'
+       LFLAGS='--coverage '${LFLAGS}
+     fi
diff --git a/configure/CRAY-HPE-INTEL-AMDEPYC b/configure/CRAY-HPE-INTEL-AMDEPYC
@@ -0,0 +1,45 @@
+#INFO#
+#INFO# Configuration to build a parallel executable for a HPE-Cray
+#INFO# AMD EPYC 7713 under Intel Fortran compiler and MKL library.
+#INFO# Modules: craype-x86-trento libfabric/1.15.2.0 craype-network-ofi perftools-base/23.02.0
+#INFO#          intel/2022.1.0 craype/2.7.19 cray-dsmml/0.2.2 cray-mpich/8.1.23 cray-libsci/23.02.1.1
+#INFO#          PrgEnv-intel/8.3.3 intel-classic/2022.1.0
+#INFO#
+#INFO# WARNING: For Intel-ONEapi the incomplete Fortran standards support is a serious bug
+#INFO#          Intel classic from 2021.3 to 2021.6 should be preferred
+#INFO#
+#INFO# M. Boero (Strasbourg-Nagoya 2023)
+#INFO#
+     FC='mpif90'
+     CC='mpicc'
+     LD='mpif90'
+     NVCC=''
+     CPP='/usr/bin/cpp -P -traditional'
+     CPPFLAGS='-D__INTEL -D__HAS_FFT_DEFAULT -D__ALPHALINUX -D__HPC -D__PARALLEL -D__HASNT_OMP_SET_NESTED \
+               -D__HAS_SIZEOF -D__HASNT_F08_ISO_FORTRAN_ENV -D__HAS_BF_STREAM_IO'
+     CPPFLAGS_GROMOS='-DEWALD -DEWATCUT -DHAT_SHAPE -DUNPACKED_GRID \
+               -D__INTEL -D__HAS_FFT_DEFAULT -D__ALPHALINUX -D__HPC -D__PARALLEL\
+               -D__HAS_SIZEOF -D__HASNT_F08_ISO_FORTRAN_ENV -D__HAS_BF_STREAM_IO'
+     FFLAGS_GROMOS='  $(FFLAGS)'
+     FFLAGS_GROMOS_MODULES='  $(FFLAGS)'
+     AR='ar -r'
+     RANLIB='ranlib'
+     if [ $debug ]; then
+       FFLAGS='-e m'
+       CFLAGS=''
+     else
+       FFLAGS='-O2 -pc64 -funroll-loops -heap-arrays 64 -align array64byte -assume byterecl \
+               -axMIC-AVX512 -fma -ftz -finline-functions -fpp'
+       CFLAGS='-O2 -Wall'
+     fi
+     if [ $omp ]; then
+       FFLAGS=${FFLAGS}' -fopenmp'
+       OMP3_DISABLED='false'
+#       LIBS=' ‐lsci_cray_mpi ‐lsci_cray -lcray-libsci -lm'
+       LIBS=' -L/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 -qmkl=parallel -lm'
+     else
+       echo "Non-OMP settings not available!"
+       exit 1
+       LIBS=''
+     fi
+     LFLAGS=''${LIBS}
diff --git a/configure/CRAY-HPE-INTEL-SCILIB-AMDEPYC b/configure/CRAY-HPE-INTEL-SCILIB-AMDEPYC
@@ -0,0 +1,46 @@
+#INFO#
+#INFO# Configuration to build a parallel executable for a HPE-Cray
+#INFO# AMD EPYC 7713 under Intel Fortran compiler and and Cray SciLib (slower than MKL!)
+#INFO# Modules: craype-x86-trento libfabric/1.15.2.0 craype-network-ofi perftools-base/23.02.0
+#INFO#          intel/2022.1.0 craype/2.7.19 cray-dsmml/0.2.2 cray-mpich/8.1.23 cray-libsci/23.02.1.1
+#INFO#          PrgEnv-intel/8.3.3 intel-classic/2022.1.0
+#INFO#
+#INFO# WARNING: For Intel-ONEapi the incomplete Fortran standards support is a serious bug
+#INFO#          Intel classic from 2021.3 to 2021.6 should be preferred
+#INFO#
+#INFO# M. Boero (Strasbourg-Nagoya 2023)
+#INFO#
+     FC='mpif90'
+     CC='mpicc'
+     LD='mpif90'
+     NVCC=''
+     CPP='/usr/bin/cpp -P -traditional'
+     CPPFLAGS='-D__INTEL -D__HAS_FFT_DEFAULT -D__ALPHALINUX -D__HPC -D__PARALLEL -D__HASNT_OMP_SET_NESTED \
+               -D__HAS_SIZEOF -D__HASNT_F08_ISO_FORTRAN_ENV -D__HAS_BF_STREAM_IO'
+     CPPFLAGS_GROMOS='-DEWALD -DEWATCUT -DHAT_SHAPE -DUNPACKED_GRID \
+               -D__INTEL -D__HAS_FFT_DEFAULT -D__ALPHALINUX -D__HPC -D__PARALLEL\
+               -D__HAS_SIZEOF -D__HASNT_F08_ISO_FORTRAN_ENV -D__HAS_BF_STREAM_IO'
+     FFLAGS_GROMOS='  $(FFLAGS)'
+     FFLAGS_GROMOS_MODULES='  $(FFLAGS)'
+     AR='ar -r'
+     RANLIB='ranlib'
+     if [ $debug ]; then
+       FFLAGS='-e m'
+       CFLAGS=''
+     else
+       FFLAGS='-O2 -pc64 -funroll-loops -heap-arrays 64 -align array64byte -assume byterecl \
+               -axMIC-AVX512 -fma -ftz -finline-functions -fpp'
+       CFLAGS='-O2 -Wall'
+     fi
+     if [ $omp ]; then
+       FFLAGS=${FFLAGS}' -fopenmp'
+       OMP3_DISABLED='false'
+#select your own SciLib
+#       LIBS=' -L/opt/cray/pe/libsci/23.02.1.1/INTEL/2022.2/x86_64/lib -lsci_intel_mp -lsci_intel_mpi -lsci_intel_mpi_mp -lsci_intel -lm'
+       LIBS=' -L/opt/cray/pe/libsci/23.02.1.1/INTEL/2022.2/x86_64/lib -lsci_intel -lm'
+     else
+       echo "Non-OMP settings not available!"
+       exit 1
+       LIBS=''
+     fi
+     LFLAGS=''${LIBS}
diff --git a/configure/CRAY-XC30-ARCHER-INTEL b/configure/CRAY-XC30-ARCHER-INTEL
@@ -1,6 +1,6 @@
 #INFO#
 #INFO# Configuration for CRAY XC30 type machine (ARCHER) using
-#INFO# Intel Composer v.17 or later (or later) 
+#INFO# Intel Composer v.17 (or later) 
 #INFO# For optimal performance you should use the Intel xiar driver
 #INFO# instead of the standard GNU ar
 #INFO# All applications that will run in parallel on the Cray XC 

diff --git a/configure/FUJITSU-PRIMEQUEST b/configure/FUJITSU-PRIMEQUEST
diff --git a/configure/FUJITSU-VPP5KJP b/configure/FUJITSU-VPP5KJP
diff --git a/configure/HITACHI-SR11000H1 b/configure/HITACHI-SR11000H1
diff --git a/configure/HITACHI-SR11000J1 b/configure/HITACHI-SR11000J1
diff --git a/configure/HITACHI-SR11000K1 b/configure/HITACHI-SR11000K1