HPC/Applications/q-chem

Parallel jobs

To run Q-Chem in parallel, load the module in your shell startup, then use the -pbs -np $PBS_NP command line options in the PBS job script, as shown in:

$Q_CHEM_HOME/sample.job

All setup is done by the modulefile - you do not need to source a qcenv script. During the run various temporary files appear in the workding directory. These will normally be cleaned up when the program exits correctly, but some files may need to be removed manually.