| 12:39:23 PM PDT - Mon, Mar 18th 2019 |
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Quote:Edoapra Mar 18th 10:24 amSetting compiler options and/or FC=mpifor and/or CC=mpicc is not going to build a working NWChem executable please set only the following env. variables and UNSET the other ones.
export USE_NOIO=TRUE
export NWCHEM_TOP=$(pwd)
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export BLAS_SIZE=4
export BLASOPT="-L/opt/OpenBLAS-0.2.20-no_threads/lib -lopenblas"
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MRCC_METHODS=TRUE
export CCSDTQ=y
export CCSDTLR=y
export IPCCSD=y
export EACCSD=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export PYTHONCONFIGDIR=config-x86_64-linux-gnu
Then use the following commands
rm -f 64_to_32 32_to_64 tools/build tools/install
make 64_to_32
make FC=ifort
Thank you for you reply and advices. As I understand, BLAS_SIZE=4 means NwChem compiled with single precision floats, so I should to compile OpenBLAS with single precision float too (I compiled with double precision). Is there significant difference between single precision and double precision NwChem?
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