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Copy pathsubmit_missing_gbneck2_simulations.sh
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submit_missing_gbneck2_simulations.sh
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sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 6.2 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.22 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/dimethoxy.txt -s GBNeck2 -r 161311 -sd 2.03 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 6.2 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.22 -i 100 -ad "gbneck2_production"'
sbatch --array=0 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.03 -i 100 -ad "gbneck2_production"'
sbatch --array=1 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 6.2 -i 100 -ad "gbneck2_production"'
sbatch --array=1 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.22 -i 100 -ad "gbneck2_production"'
sbatch --array=1 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.03 -i 100 -ad "gbneck2_production"'
sbatch --array=2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 6.2 -i 100 -ad "gbneck2_production"'
sbatch --array=2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.22 -i 100 -ad "gbneck2_production"'
sbatch --array=2 -n 8 --gpus=1 --time=24:00:00 --mem-per-cpu=2000 -o simulation/slurm_log/production_run_sim_gbneck_%A_%a.out --wrap='python run_simulation_for_small_molecules.py -id $SLURM_ARRAY_TASK_ID -n 1000 -f simulation_smiles/intra_molecular_hbond2.txt -s GBNeck2 -r 161311 -sd 2.03 -i 100 -ad "gbneck2_production"'