cluster:73
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cluster:73 [2020/03/06 07:53] hmeij07 [Deep Learning Software Stack] |
cluster:73 [2020/04/06 13:03] hmeij07 [Amber] |
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| ====== LAMMPS CPU/GPU ====== | ====== LAMMPS CPU/GPU ====== | ||
| + | * / | ||
| + | * lmp_mpi-[double-double|single-double|single-single] | ||
| + | * consult this file for packages installed and compilations | ||
| + | * / | ||
| + | * CUDA_ARCH = sm_75 (probably only works on queue exx96) | ||
| + | * sample script in ~hmeij/ | ||
| + | < | ||
| + | |||
| + | # simple colloid example | ||
| + | CPU run -n1 | ||
| + | Performance: | ||
| + | GPU run gpu4=1 double-double: | ||
| + | Performance: | ||
| + | GPU run gpu4=1 single-double: | ||
| + | Performance: | ||
| + | GPU run gpu4=1 single-single: | ||
| + | Performance: | ||
| + | |||
| + | </ | ||
| * / | * / | ||
| * consult [[cluster: | * consult [[cluster: | ||
| Line 2058: | Line 2077: | ||
| ====== Amber ====== | ====== Amber ====== | ||
| + | |||
| + | ** AMBER 18 ** | ||
| + | |||
| + | * **/ | ||
| + | * compiled on '' | ||
| + | * view compile steps at / | ||
| + | * when submitting on '' | ||
| + | * 10.2 cuda drivers | ||
| + | * 9.2 toolkits | ||
| + | * some speed results below K20 vs RTX2080s, Amber 16 vs 18 | ||
| + | * sample jobs at ~hmeij/ | ||
| + | |||
| + | |||
| + | < | ||
| + | |||
| + | # compiled on n33 | ||
| + | [hmeij@n33 amber18]$ ls -l bin/pmemd* | ||
| + | -rwxr-xr-x 1 hmeij its 3549803 Mar 30 10:19 bin/pmemd | ||
| + | lrwxrwxrwx 1 hmeij its 15 Mar 30 11:57 bin/ | ||
| + | -rwxr-xr-x 1 hmeij its 93895208 Mar 30 12:11 bin/ | ||
| + | -rwxr-xr-x 1 hmeij its 94734272 Mar 30 13:07 bin/ | ||
| + | lrwxrwxrwx 1 hmeij its 19 Mar 30 12:51 bin/ | ||
| + | -rwxr-xr-x 1 hmeij its 75579744 Mar 30 11:57 bin/ | ||
| + | -rwxr-xr-x 1 hmeij its 76418760 Mar 30 12:51 bin/ | ||
| + | -rwxr-xr-x 1 hmeij its 4304392 Mar 30 11:23 bin/ | ||
| + | |||
| + | # some quick results | ||
| + | | | ||
| + | |||
| + | ~hmeij/ | ||
| + | | | ||
| + | ~hmeij/ | ||
| + | | | ||
| + | ~hmeij/ | ||
| + | | | ||
| + | |||
| + | |||
| + | </ | ||
| **AMBER 16** | **AMBER 16** | ||
| Line 2072: | Line 2129: | ||
| * docs: doc dir inside install_dir, | * docs: doc dir inside install_dir, | ||
| * www: http:// | * www: http:// | ||
| - | * sample script: | + | * sample script: |
| * no gpu capabilitities, | * no gpu capabilitities, | ||
cluster/73.txt ยท Last modified: 2024/05/15 08:58 by hmeij07
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