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Note on NWChem

NWChem is Northwest Computational Chemistry Package developed at EMSL, PNNL, USA

NWChem Packages

All NWChem runtimes are built by Intel MPI, OpenMPI, MPICH, MVAPICH2, and Intel MKL library.

NWChem Module Description
NWChem small calculation
NWChem + OpenIB small & medium calculations
NWChem + OpenIB small & medium calculations
NWChem + MPI-TS medium & large calculations
NWChem + ARMCI + Casper medium & large calculations
NWChem + MPI-PR medium & large calculations
NWChem + MPI-PR + Casper medium & large calculations
NWChem + MPI-PR + Casper + GPU medium & large CCSD calculations

Recommendation

Please carefully specify the number of CPU cores (MPI processors) and memory. Sensible value of CPU cores is like 2, 4, 8, 16, 24, 32, 48, 64, and 96. Suitable memory (per process) is like 100 MB, 500 MB, and 1000 MB or 1 GB.

For example:

memory total 1000 mb stack 600 mb heap 50 mb global 450 mb

Normal Usage

  1. Interactive Job Submission on Cluster:

    NWChem job can be submitted easily to SGE queue by using subnwchem, an interactive NWChem job controller. Clone or copy subnwchem from my repository to your system, and tweak it to satisfy your system and suite your need. Then execute subnwchem in the working directory where your NWChem input file is, e.g.

    subnwchem ex_nwchem.nw

    or

    subnwchem ex_nwchem.nw ex_nwchem.out

  2. Single run:

    $NWCHEM_TOP/bin/LINUX64/nwchem INPUT.nw >& OUTPUT &

  3. Parallel run:

    mpirun -np N $NWCHEM_TOP/bin/LINUX64/nwchem INPUT.nw >& OUTPUT &

    where N is the total number of processing cores.

Contact

Rangsiman Ketkaew - [email protected]