HPC/Applications/q-chem: Difference between revisions
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<sup>a</sup> Experimental code in version 4.0.1.<br> | <sup>a</sup> Experimental code in version 4.0.1.<br> | ||
<sup>b</sup> To invoke an experimental OpenMP RI-MP2 code (RHF energies only), use CORR=primp2. | <sup>b</sup> To invoke an experimental OpenMP RI-MP2 code (RHF energies only), use CORR=primp2. | ||
== Using GPUs == | == Using GPUs == | ||
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'''cuda_rimp2 1''' | '''cuda_rimp2 1''' | ||
$end | $end | ||
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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.