| 9:22:19 PM PDT - Sat, Aug 16th 2014 |
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Dear All,
I wish to link the NBO 5 to NWCHEM but it failes.
The errors are different but the most repeated one is
Making libraries in dftgrad
make: *** dftgrad: No such file or directory. Stop.
any suggestion?
my configure options are
export LARGE_FILES=TRUE
export NWCHEM_TOP=/lhome/nazari/nwchem-6.3.revision2-src.2013-10-17
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=SOCKETS
export NWCHEM_MODULES="all"
export MPI_LOC=/opt/openmpi-1.6
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE="$NWCHEM_TOP/src/tools/ga-5-2/armci/src/include -I$MPI_LOC/include"
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export FC=ifort
export CC=icc
export FCFLAGS ='O3 -xHost -ip free'
for NBO I have followed the construction from FAQ in NBO home page nwchem manual.
Regards
Fariba Nazari
IASBS
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