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DL POLY: Difference between revisions
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<tabs> | <tabs> | ||
<tab name="CONTROL"> | <tab name="CONTROL"> | ||
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SODIUM CHLORIDE WITH (27000 IONS) | SODIUM CHLORIDE WITH (27000 IONS) | ||
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restart scale | restart scale | ||
temperature 500.0 | temperature 500.0 | ||
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timestep 0.001 | timestep 0.001 | ||
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cutoff 12.0 | cutoff 12.0 | ||
rvdw 12.0 | rvdw 12.0 | ||
ewald precision 1d-6 | ewald precision 1d-6 | ||
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ensemble nvt berendsen 0.01 | ensemble nvt berendsen 0.01 | ||
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print every 2 | print every 2 | ||
stats every 2 | stats every 2 | ||
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close time 10 | close time 10 | ||
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finish | finish | ||
}} | }} | ||
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#!/bin/bash | #!/bin/bash | ||
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#SBATCH --account=def-someuser | #SBATCH --account=def-someuser | ||
#SBATCH --ntasks=1 | #SBATCH --ntasks=1 | ||
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#SBATCH --time=0-00:30 # time (DD-HH:MM). | #SBATCH --time=0-00:30 # time (DD-HH:MM). | ||
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# Load the module: | # Load the module: | ||
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module load intel/2020.1.217 openmpi/4.0.3 dl_poly4/4.10.0 | module load intel/2020.1.217 openmpi/4.0.3 dl_poly4/4.10.0 | ||
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echo "Starting run at: `date`" | echo "Starting run at: `date`" | ||
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dlp_exec=DLPOLY.Z | dlp_exec=DLPOLY.Z | ||
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${dlp_exec} | ${dlp_exec} | ||
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echo "Program finished with exit code $? at: `date`" | echo "Program finished with exit code $? at: `date`" | ||
}} | }} | ||
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#!/bin/bash | #!/bin/bash | ||
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#SBATCH --account=def-someuser | #SBATCH --account=def-someuser | ||
#SBATCH --nodes=1 | #SBATCH --nodes=1 | ||
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#SBATCH --time=0-00:30 # time (DD-HH:MM). | #SBATCH --time=0-00:30 # time (DD-HH:MM). | ||
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# Load the module: | # Load the module: | ||
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module load intel/2020.1.217 openmpi/4.0.3 dl_poly4/4.10.0 | module load intel/2020.1.217 openmpi/4.0.3 dl_poly4/4.10.0 | ||
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echo "Starting run at: `date`" | echo "Starting run at: `date`" | ||
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dlp_exec=DLPOLY.Z | dlp_exec=DLPOLY.Z | ||
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srun ${dlp_exec} | srun ${dlp_exec} | ||
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echo "Program finished with exit code $? at: `date`" | echo "Program finished with exit code $? at: `date`" | ||
}} | }} | ||