HPC/Applications/q-chem: Difference between revisions
< HPC | Applications
Jump to navigation
Jump to search
(Created page with "== Parallel jobs == Q-Chem has limited support for parallel runs. To get started, inspect: $Q_CHEM_HOME/sample.job == Capabilities Matrix == As of v4.0.1 there is limited Op...") |
|||
| Line 4: | Line 4: | ||
== Capabilities Matrix == | == Capabilities Matrix == | ||
As of v4.0.1 there is limited OpenMP (multithreading) | As of v4.0.1 there is limited support for OpenMP (multithreading), though not yet for hybrid OpenMP/MPI. | ||
{| class="sortable" style="margin-left: 3em;" | {| class="sortable" style="margin-left: 3em;" | ||
|- style="background: #eee;" | |- style="background: #eee;" | ||
Revision as of 20:15, October 24, 2012
Parallel jobs
Q-Chem has limited support for parallel runs. To get started, inspect:
$Q_CHEM_HOME/sample.job
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.