Getting error "Please check your input"

[anand5ky]

I put the system with 86 atoms ,330 electrons on NCI mode via using implicit solvation model ALPB in methanol solvent conformational search with the following Slurm job script.

!/bin/sh

SBATCH --job-name=bbcatechol

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 crest_bluebox_catechol.xyz --nci --chrg 4 --alpb methanol --T 10 > out

After running this script, I am getting error "please check your input". Please help me to solve this issue.

[pprcht]

• Have you actually checked your input? In case the first optimization was run, look into crestopt.log to see what happened.
• In case this is one more of the ALPB related issues in some of the other recent threads, add -legacy as a command.