CREST
CREST is an utility/driver program for the xtb program. Originally it was designed as conformer sampling program, hence the abbreviation Conformer–Rotamer Ensemble Sampling Tool, but now offers also some utility functions for calculations with the GFNn–xTB methods. Generally the program functions as an IO based OMP scheduler (i.e., calculations are performed by the xtb program) and tool for the creation and analysation of structure ensembles.
https://xtb-docs.readthedocs.io/en/latest/crest.html
Available modules
The overview below shows which CREST installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using CREST, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 15 May 2025 at 12:00:14 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace Nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| CREST/2.12-gfbf-2023a | - | x | - | - | - | - | - |