HPC/Applications/q-chem: Difference between revisions
< HPC | Applications
Jump to navigation
Jump to search
mNo edit summary |
|||
| (One intermediate revision by the same user not shown) | |||
| Line 6: | Line 6: | ||
These will normally be cleaned up when the program exits correctly, but some files may need to be removed manually. | These will normally be cleaned up when the program exits correctly, but some files may need to be removed manually. | ||
<!-- | |||
== Capabilities Matrix == | == Capabilities Matrix == | ||
=== v4.1 === | === v4.1 === | ||
| Line 95: | Line 96: | ||
'''cuda_rimp2 1''' | '''cuda_rimp2 1''' | ||
$end | $end | ||
--> | |||
Latest revision as of 21:38, April 9, 2024
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.