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cluster:182 [2019/08/12 16:25] hmeij07 [Amber] |
cluster:182 [2019/08/12 16:28] hmeij07 [Scripts] |
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==== Lammps ==== | ==== Lammps ==== | ||
+ | |||
+ | |||
+ | |||
+ | |||
+ | ^ ns/ | ||
+ | | DPFP | | | | | | | ||
+ | | SXFP | | | | | | | ||
+ | | SFFP | | | | | | | ||
+ | ==== Scripts ==== | ||
All 3 software applications were compiled within default environment and Cuda 10.1 | All 3 software applications were compiled within default environment and Cuda 10.1 | ||
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Follow\\ | Follow\\ | ||
https:// | https:// | ||
- | |||
- | |||
- | ^ ns/ | ||
- | | DPFP | | | | | | | ||
- | | SXFP | | | | | | | ||
- | | SFFP | | | | | | | ||
- | ==== Scripts ==== | ||
* Amber | * Amber | ||
Line 109: | Line 111: | ||
</ | </ | ||
+ | * Lammps | ||
+ | < | ||
+ | |||
+ | #!/bin/bash | ||
+ | |||
+ | #SBATCH --nodes=1 | ||
+ | #SBATCH --nodelist=node5 | ||
+ | #SBATCH --job-name=" | ||
+ | #SBATCH --gres=gpu: | ||
+ | #SBATCH --ntasks-per-node=1 | ||
+ | #SBATCH --exclusive | ||
+ | |||
+ | # RTX | ||
+ | mpirun --oversubscribe -x LD_LIBRARY_PATH -np 1 \ | ||
+ | -H localhost \ | ||
+ | ~/ | ||
+ | -in in.colloid > rtx-1:1 | ||
+ | |||
+ | [heme@login1 lammps-5Jun19]$ squeue | ||
+ | JOBID PARTITION | ||
+ | 2239 normal | ||
+ | |||
+ | [heme@login1 lammps-5Jun19]$ ssh node5 ./gpu-info | ||
+ | id, | ||
+ | 0, Quadro RTX 6000, 50, 186 MiB, 24004 MiB, 51 %, 0 % | ||
+ | |||
+ | </ | ||
\\ | \\ | ||
**[[cluster: | **[[cluster: |