HPC/Applications/q-chem: Difference between revisions

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Revision as of 18:49, November 1, 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.