| 10:16:21 PM PDT - Wed, Apr 19th 2017 |
|
I tried the newest version, but the same problem occurred.
export TCGRSH=/usr/bin/ssh
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=MPI_TS
export USE_INTERNALBLAS=y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/software/openmpi-2.1.0
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi"
export MPI_INCLUDE=$MPI_LOC/include
export LARGE_FILES="true"
export NWCHEM_MODULES="all"
- export USE_NOFSCHECK="true"
- export USE_NOIO="true"
export F77=ifort
export F90=ifort
export FC=ifort
export FL=ifort
export CXX=icpc
export CC=icc
make nwchem_config FC=ifort> make.log
make >> make.log
echo "Done Making Nwchem"
export NWCHEM_MODULES="qm geninterface"
make nwchem_config NWCHEM_MODULES=venus
make nwchem_config
make FC=ifort CC=icc CXX=icpc >> make.log
make stubs.o
cd geninterface
make FC=ifort CC=icc
cd ../../../
cd venus-nwchem66
make clean > make-venus.log
make FC=ifort >> make-venus.log
Quote:Edoapra Mar 30th 4:15 pmSince NWChem 6.6 as been our for a while, could you please try to install it this newer version, instead? |