cluster:73
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| Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
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cluster:73 [2020/07/13 18:57] hmeij07 [Mathematica] |
cluster:73 [2020/07/24 17:53] hmeij07 [Gromacs] |
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| ====== Gromacs ===== | ====== Gromacs ===== | ||
| - | Gromacs-2018 for GPU (RTX2080) | + | Gromacs-2020.3 for GPU (RTX2080S) |
| + | * '' | ||
| + | * see / | ||
| + | * change env in script below | ||
| + | |||
| + | Gromacs-2018 for GPU (RTX2080S) | ||
| * '' | * '' | ||
| * **/ | * **/ | ||
| Line 1058: | Line 1063: | ||
| * docs: on the web | * docs: on the web | ||
| * www: http:// | * www: http:// | ||
| + | * Campus wide license, use any queue. | ||
| * Parallel kernels | * Parallel kernels | ||
| Line 1064: | Line 1070: | ||
| * http:// | * http:// | ||
| - | Job submissions can go to queue. | + | |
| ====== Eigen ===== | ====== Eigen ===== | ||
| Line 1248: | Line 1254: | ||
| ====== LAMMPS CPU/GPU ====== | ====== LAMMPS CPU/GPU ====== | ||
| + | |||
| + | ** CPU ONLY v2 CentOS7 ** | ||
| + | |||
| + | * add user-opm on next compile ... done ... binaries with string +user-omp | ||
| + | * / | ||
| + | * lmp_serial, lmp_mpi | ||
| + | * //latest// openmpi version as of today v4.0.4 | ||
| + | * consult this file for packages installed and compilations | ||
| + | * / | ||
| + | * should work only on exx96 and mwgpu queues | ||
| + | |||
| + | < | ||
| + | | ||
| + | | ||
| + | </ | ||
| ** CPU ONLY ** | ** CPU ONLY ** | ||
| Line 1260: | Line 1281: | ||
| ** CPU or GPU ** | ** CPU or GPU ** | ||
| + | |||
| + | * added lmp_mpi-single-single+user-omp | ||
| * / | * / | ||
cluster/73.txt · Last modified: 2024/05/15 12:58 by hmeij07
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