| 7:06:24 PM PST - Fri, Jan 8th 2016 |
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mpif90 gives me the following:
[bobo@cerberus src]$ mpif90 -show
ifort -I/opt/intel/impi/5.0.1.035/intel64/include -I/opt/intel/impi/5.0.1.035/intel64/lib -L/opt/intel/impi/5.0.1.035/intel64/lib
however, there is no path of /opt/intel/impi/5.0.1.035/intel64 in my machine. but mpif90 is in /opt/software/openmpi/1.4.3-gcc/bin/, so I am not sure why mpif90 -show isn't giving the same path
[bobo@cerberus src]$ ls /opt/software/openmpi/1.4.3-gcc/bin/
mpic++ mpiCC-vt mpiexec mpif90-vt ompi-iof opari orte-ps otfconfig otfmerge vtf90
mpicc mpic++-vt mpif77 mpirun ompi-ps orte-clean orterun otfdecompress vtcc vtfilter
mpiCC mpicxx mpif77-vt ompi-clean ompi-server orted otfaux otfdump vtcxx vtunify
mpicc-vt mpicxx-vt mpif90 ompi_info opal_wrapper orte-iof otfcompress otfinfo vtf77
so I tried:
export NWCHEM_TOP=~/Softwares/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_INTERNALBLAS=y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
- export PATH=/opt/software/openmpi/1.4.3-gcc/bin:$PATH
- export PATH=/opt/intel/impi/5.0.1.035/intel64/bin:$PATH
export MPI_LOC=/opt/software/openmpi/1.4.3-gcc/
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
unset USE_OPENMP
unset BLASOPT
unset SCALAPACK
unset BLAS_SIZE
unset SCALAPACK_SIZE
- unset MPI_LIB
- unset MPI_INCLUDE
- unset LIBMPI
cd $NWCHEM_TOP/src
make realclean
rm -rf tools/build tools/install
rm -rf ../lib/LINUX64/*
make nwchem_config
make FC=ifort >& make_simple.log
and It compiled successfully and I can run it without error!
Then do I need to try adding something like MKL and Scalapack?
I will try some of those and let you know.
Thank you very much.
Bobo
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