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| author | a.kudelin | 2020-09-04 19:29:15 +0300 |
|---|---|---|
| committer | a.kudelin | 2020-09-04 19:29:15 +0300 |
| commit | 2e2f962d0d9fa46cfef74e98521e3bf3a0377440 (patch) | |
| tree | 0547cf3483ba3001ce1437d9c34c2c5180ebe87e /config.sh | |
| parent | 1c2ed477e6c6df4792013b921b9ee92edb898494 (diff) | |
| download | aur-2e2f962d0d9fa46cfef74e98521e3bf3a0377440.tar.gz | |
Improvements and fixes
Diffstat (limited to 'config.sh')
| -rw-r--r-- | config.sh | 22 |
1 files changed, 12 insertions, 10 deletions
diff --git a/config.sh b/config.sh index 5591412e176b..328a1111acb3 100644 --- a/config.sh +++ b/config.sh @@ -1,6 +1,6 @@ -#===================================================# -# GA Settings # -#===================================================# +#=======================================================================# +# GA Settings # +#=======================================================================# export CC=gcc export CXX=g++ @@ -8,12 +8,13 @@ export FC=gfortran export F77=gfortran export USE_MPI=yes - export MPI_LOC=/usr export MPI_LIB=$MPI_LOC/lib/openmpi export MPI_INCLUDE=$MPI_LOC/include export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi" +export ARMCI_NETWORK=MPI-PR + export USE_64TO32=y export HAS_BLAS=yes @@ -27,14 +28,15 @@ export SCALAPACK="-lscalapack" export LAPACK_SIZE=4 export LAPACK_LIB="-llapack" -#===================================================# -# NWChem Settings # -#===================================================# +#=======================================================================# +# NWChem Settings # +#=======================================================================# export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES="all nwxc python" export NWCHEM_TOP=$(pwd) +export USE_PYTHONCONFIG=y export PYTHONHOME=/usr export PYTHONVERSION=3.8 export PYTHONLIBTYPE=so @@ -48,9 +50,9 @@ export CCSDTLR=y export IPCCSD=y export EACCSD=y -#===================================================# -# CUDA Settings # -#===================================================# +#=======================================================================# +# CUDA Settings # +#=======================================================================# #export TCE_CUDA=y #export CUDA_HOME=/opt/cuda |