lmpiblacs problems while compiling on Centos HPC

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Forum Vet

1:35:14 PM PST - Tue, Nov 5th 2019

rpm -q gives you the content of the rpm packages

$ rpm -q -l nwchem-openmpi
/usr/lib64/openmpi/bin/nwchem_openmpi

Then, you need the following settings

 
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/
export PATH=/usr/lib64/openmpi/bin:$PATH

Now you are ready to run NWChem with the command

mpirun -np 2 nwchem_openmpi "input file name"