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8 lines
290 B
8 lines
290 B
#!/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 $PWD |
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$GROMACS_COMMAND -mt urea,amoniak -mp air -ct 0,0 -pt 10,5 -pp 85 -l 0.0 -cat none -gen false -Nump 100 -prod npt -nprod 1000 -nequil 1000 -dt 1.0 -ctype bcc
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