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This article guides you installing NWChem RPM on RedHat/CentOS 7 x86_64.
Step-by-step instructions
- Enter sudo yum update
- Enter sudo yum install nwchem nwchem-openmpi Lmod
- In order to run NWChem, you must type: module load mpi/openmpi-x86_64
- The name of the NWChem executable is: nwchem_openmpi
- Serial runs, using a single process, (on a input file named n2.nw in the following example) can be performed with the command: nwchem_openmpi n2.nw
Please note: if the n2.nw file is in your “Documents” folder for example, it can be referenced by: nwchem_openmpi ~/Documents/n2.nw - Parallel runs (using more than one process) can be performed with the command: mpirun -np 2 nwchem_openmpi n2.nw
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