CREST 3.0.1-gfbf-2022b

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.

Accessing CREST 3.0.1-gfbf-2022b

To load the module for CREST 3.0.1-gfbf-2022b please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load CREST/3.0.1-gfbf-2022b

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the CREST website.

Dependencies

This version of CREST has a direct dependency on: dftd4/3.4.0-gfbf-2022b gfbf/2022b mctc-lib/0.3.1-GCC-12.2.0 mstore/0.2.0-GCC-12.2.0 multicharge/0.2.0-gfbf-2022b xtb/6.6.1-gfbf-2022b

Last modified on 10th May 2024