Man page - run_nwchem(1)

Packages contains this manual

Package:  python3-custodian
apt-get install python3-custodian

Manuals in package:
• run_nwchem(1)
• run_vasp(1)
• cstdn(1)
• converge_kpoints(1)
Documentations in package:
• python3-custodian

Manual

RUN_NWCHEM

NAME
DESCRIPTION
options:

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NAME

run_nwchem - manage nwchem jobs

DESCRIPTION

usage: run_nwchem [-h] [-c [COMMAND]] [-s [SCRATCH]] [-i [INFILE]]

[-o [OUTFILE]] [-z]

run_nwchem is a master script to perform various kinds of Nwchem runs.

options:

-h , --help

show this help message and exit

-c [COMMAND], --command [COMMAND]

Nwchem command. Defaults to nwchem. If you are using mpirun, set this to something like "mpirun nwchem".

-s [SCRATCH], --scratch [SCRATCH]

Scratch directory to perform run in. Specify the root scratch directory as the code will automatically create a temporary subdirectory to run the job.

-i [INFILE], --infile [INFILE]

Input filename.

-o [OUTFILE], --output [OUTFILE]

Output filename.

-z , --gzip

Add this option to gzip the final output. Do not gzip if you are going to perform an additional static run.

Author: Shyue Ping Ong

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