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Q-Chem on Biowulf
Q-Chem is a comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 4.0 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods:

Q-Chem is a licensed product developed by Q-Chem. All the nodes on the Biowulf cluster are licensed to run Q-Chem.

Setup

Please use 'module load qchem' (to load the latest default version)

Note that Q-Chem 4.1 is in /usr/local/apps/qchem/4.1.

Running a Q-Chem batch job

Sample batch script: (this file is called qchem.bat)

#!/bin/bash
#PBS -N QChem
#PBS -m be

module load qchem/4.1

cd /data/user/myfiles
qchem -np $np test.in test.out
where test.in is the Q-Chem input file (see the documentation for details), and test.out is the desired output file.

Submit this job with

biowulf% qsub -v np=4 -l nodes=2 qchem.bat

Documentation

Q-Chem 4.1 manual

Q-Chem 4.0 manual