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cluster:73 [2020/07/13 18:58] 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) | ||
* '' | * '' | ||
* **/ | * **/ | ||
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====== 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 ** | ||
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** CPU or GPU ** | ** CPU or GPU ** | ||
+ | |||
+ | * added lmp_mpi-single-single+user-omp | ||
* / | * / |