| 3:22:30 PM PDT - Fri, Apr 11th 2014 |
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Hello Edo.
I tried to install the code, but i change the compiler (GNU) and the math libraries (ACML), also i compiled the openmpi-1.6.5 code with GNU fortran, it did not work.
Here is the variables for the compilation of the code.
setenv NWCHEM_TARGET LINUX64
setenv LARGE_FILES TRUE
setenv LIB_DEFINES -DDFLT_TOT_MEM=16777216
setenv TCGRSH /usr/bin/ssh
setenv NWCHEM_TOP /home/frank/bin/nwchem-6.3
setenv NWCHEM_TARGET LINUX64
setenv NWCHEM_MODULES all
setenv BLASOPT "-L/opt/acml5.3.1/gfortran64_int64/lib/libacml -lacml"
setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_LOC /home/frank/bin/openmpi
setenv MPI_INCLUDE /home/frank/bin/openmpi/include
setenv MPI_LIB /home/frank/bin/openmpi/lib
setenv LIBMPI "-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
cd $NWCHEM_TOP/src
make nwchem_config
make -j4 FC=gfortran
cd $NWCHEM_TOP/contrib
setenv FC=gfortran
./getmem.nwchem
Kind regards.
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