SCF energy of the NWChem sample (H2O)


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Quote:Edoapra Jun 27th 4:43 pm
This means that the NWChem installation you are using is not working correctly.
Could you please provide details about the NWChem installation you are using?



OS  : Ubuntu 18.04
NWChem : nwchem-6.8.1-release.revision-v6.8-133-ge032219-src.2018-06-14.tar.bz2

setenv NWCHEM_TOP /home/hong/nwchem-6.8.1
setenv NWCHEM_TARGET LINUX64
setenv ARMCI_NETWORK SOCKETS
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv LIBMPI "-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
setenv MPI_LIB /usr/lib/mpich
setenv MPI_INCULDE /usr/include/mpich
setenv NWCHEM_MODULES "all python"
setenv USE_NOFSCHECK TRUE
setenv USE_NOIO TRUE
setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216
setenv PYTHONHOME /usr/bin/python2.7
setenv PYTHONVERSION 2.7
setenv USE_PYTHONCONFIG Y
setenv USE_INTERNALBLAS y
setenv USE_64TO32 y
setenv LD_LIBRARY_PATH /usr/local/lib

cd $NWCHEM_TOP/src
make clean
make 64_to_32
make nwchem_config NWCHEM_MODULES="all"
make >& make.log


Thank you!