Running Parallel NWChem on Linux Workstation

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  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Looks like an issue with openMPI or mpirun. Are you running on one node or multiple nodes?

If you do a which mpirun, are you pointing to the openmpi directory from which NWChem was linked?

Bert

Quote:Dhaminah Nov 9th 9:43 pm
These are the environment variables I've set:

export NWCHEM_TOP=/root/nwchem/nwchem-6.1.1-src/
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/lib/openmpi/
export MPI_LIB=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lpthread"

then I did the following:

% make nwchem_config
% make FC=gfortran >& make.log

I didn't see any errors on the make.log file.

That's it...


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