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9 lines
190 B
9 lines
190 B
2 years ago
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#!/bin/bash
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#SBATCH --nodes=1
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#SBATCH --ntasks=1
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#SBATCH --cpus-per-task=1
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#SBATCH --time=168:0:0
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export OMP_NUM_THREADS=1
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cd $PWD
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$XTB_COMMAND geom.xyz --opt -P 1 --input cmmd.in > xtb.out
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