HPC/Applications/q-chem: Difference between revisions
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== Parallel jobs == | == Parallel jobs == | ||
To run Q-Chem in parallel, [[load the module in your shell startup]], then use the <code>-pbs -np $PBS_NP</code> command line options in the PBS job script, as shown in: | To run Q-Chem in parallel, [[HPC/Module Setup | load the module in your shell startup]], then use the <code>-pbs -np $PBS_NP</code> command line options in the PBS job script, as shown in: | ||
$Q_CHEM_HOME/sample.job | $Q_CHEM_HOME/sample.job | ||
All setup is done by the modulefile - you do not need to source a qcenv script. | All setup is done by the modulefile - you do not need to source a qcenv script. | ||
Revision as of 16:18, October 25, 2012
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.
Capabilities Matrix
As of v4.0.1 there is limited support for OpenMP (multithreading), though not yet for hybrid OpenMP/MPI.
| Method | OpenMP | MPI |
|---|---|---|
| HF energy & gradient | noa | yes |
| DFT energy & gradient | noa | yes |
| MP2 energy and gradient | yesb | yes |
| Integral transformation | no | no |
| CCMAN & CCMAN2 methods | yes | no |
| ADC methods | yes | no |
| CIS | no | no |
| TDDFT | no | no |
a Experimental code in version 4.0.1.
b To invoke an experimental OpenMP RI-MP2 code (RHF energies only), use CORR=primp2.