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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
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.
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