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Getting error "Please check your input" #327

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anand5ky opened this issue Aug 1, 2024 · 1 comment
Open

Getting error "Please check your input" #327

anand5ky opened this issue Aug 1, 2024 · 1 comment

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@anand5ky
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anand5ky commented Aug 1, 2024

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
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pprcht commented Aug 1, 2024

  • 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.

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