cluster:172
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cluster:172 [2018/08/23 13:58] hmeij07 [Lammps] |
cluster:172 [2018/08/23 14:43] hmeij07 [Lammps] |
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| ==== Gromacs ==== | ==== Gromacs ==== | ||
| + | As root install | ||
| + | |||
| + | * cmake, latest version, never understand why so far ahead of distro... | ||
| + | |||
| + | Download and extract source. Using same environment as Amber compilation. | ||
| + | |||
| + | < | ||
| + | |||
| + | cd gromacs-2018/ | ||
| + | mkdir build | ||
| + | cd build | ||
| + | |||
| + | which mpicc mpicxx | ||
| + | / | ||
| + | / | ||
| + | |||
| + | | ||
| + | / | ||
| + | -DCMAKE_INSTALL_PREFIX=/ | ||
| + | -DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=ON -DGMX_GPU=ON | ||
| + | | ||
| + | | ||
| + | |||
| + | </ | ||
| ==== Lammps ==== | ==== Lammps ==== | ||
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| * consulting the ARCH web page I choose -arch=sm_35 | * consulting the ARCH web page I choose -arch=sm_35 | ||
| - | Good thing we're doing this now, future versions of CUDA will not support the K20s anymore. In fact on that web site they are not mentioned, only the K40/K80 gpus. So we'll see what testing reveals. | + | Good thing we're doing this now, future versions of CUDA will not support the K20s anymore. In fact on that web site they are not mentioned, only the K40/K80 gpus. So we'll see what testing reveals. |
| < | < | ||
cluster/172.txt ยท Last modified: 2020/07/15 17:52 by hmeij07
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