HPC/Applications/q-chem: Difference between revisions
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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. | ||
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== Capabilities Matrix == | == Capabilities Matrix == | ||
=== v4.1 === | |||
From Sec. 2.7.1 of the [http://www.q-chem.com/download/qc4101/doc/qchem_manual_4.1.pdf Q-Chem-4.1 manual]; entries in bold are new for v4.1: | |||
{| class="sortable" style="margin-left: 3em;" | |||
|- style="background: #eee;" | |||
! Method !! OpenMP !! MPI | |||
|- | |||
| HF energy & gradient || '''yes'''<sup>a</sup> || yes | |||
|- | |||
| DFT energy & gradient || '''yes'''<sup>a</sup> || yes | |||
|- | |||
| MP2 energy and gradient || yes<sup>b</sup> || yes | |||
|- | |||
| Integral transformation || '''yes''' || no | |||
|- | |||
| CCMAN & CCMAN2 methods || yes || no | |||
|- | |||
| ADC methods || yes || no | |||
|- | |||
| CIS || no || no | |||
|- | |||
| TDDFT || no || no | |||
|} | |||
<sup>a</sup> OpenMP parallelization in 4.1 is implemented for energy and gradient of HF and DFT (but GGA functional only) calculations.<br> | |||
<sup>b</sup> To invoke an experimental OpenMP RI-MP2 code (RHF energies only), use CORR=primp2. | |||
=== v4.0 === | |||
As of v4.0.1 there is limited support for OpenMP (multithreading), though not yet for hybrid OpenMP/MPI. | 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;" | ||
| Line 58: | Line 85: | ||
h1 c 1.089665 | h1 c 1.089665 | ||
h2 c 1.089665 h1 109.47122063 | h2 c 1.089665 h1 109.47122063 | ||
h3 c 1.089665 h1 109.47122063 h2 120. h4 c 1.089665 h1 109.47122063 h2 -120. | h3 c 1.089665 h1 109.47122063 h2 120. | ||
h4 c 1.089665 h1 109.47122063 h2 -120. | |||
$end | $end | ||
$rem | $rem | ||
| Line 65: | Line 93: | ||
correlation '''rimp2''' | correlation '''rimp2''' | ||
basis cc-pvdz | basis cc-pvdz | ||
aux_basis rimp2-cc-pvdz | '''aux_basis rimp2-cc-pvdz''' | ||
'''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.