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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Getting huge memory file crest_rotamer.xyz . #316

Open anand5ky opened 3 days ago

anand5ky commented 3 days ago

I put the system with 85 atoms ,322 electrons on NCI mode conformational search with the following Slurm job script.

!/bin/sh

SBATCH --job-name=bbphenol

SBATCH --account=Chemistry

SBATCH --nodes=1

SBATCH --time=7-00:00:00

SBATCH --error=job.%J.err

SBATCH --output=job.%J.out

SBATCH --ntasks-per-node=10

SBATCH --mem=20GB

module load anaconda/Anaconda3-2024.2

crest bluebox_phenol_crest.xyz --nci --chrg 4 --T 10 > out

after running this script, I am getting a file named crest_rotamer.xyz of 30TB. Please help me to solve this issue.

pprcht commented 3 days ago

Producing such a large file should be impossible at 85 atoms. Even summing up all snapshots from all metadynamics would never result in this amount of structures. There must be some issue with either the file system or some special character ending up in the file. See if head -87 crest_rotamers.xyz shows you something is wrong here. Otherwise the only advice I can give is check that you are using the most current version (3.0.1) and potentially reduce settings to reduce the number of structures (lower ewin, lower MD lengths). And use -T instead of --T please.