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cluster:172 [2018/08/23 12:14] hmeij07 |
cluster:172 [2018/08/23 14:27] hmeij07 [Gromacs] |
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**Tests** | **Tests** | ||
- | Although the 9.2 cuda passed all tests please double check your results. | + | Although the 9.2 cuda compiled Amber passed all tests please double check your results. |
< | < | ||
Line 272: | Line 272: | ||
==== 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. | ||
==== Lammps ==== | ==== Lammps ==== | ||
+ | |||
+ | As root install | ||
+ | |||
+ | * yum install libjpeg libjpeg-devel libjpeg-turbo libjpeg-turbo-devel | ||
+ | * yum install blas blas-devel lapack lapack-devel boost boost-devel | ||
+ | |||
+ | For Lammps-22Aug18 I followed the top installation instructions at this page | ||
+ | |||
+ | * [[cluster: | ||
+ | |||
+ | The only difference in my approach was | ||
+ | |||
+ | * to stay with openmpi-1.8.4 (not mpich3...) | ||
+ | * 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. | ||
+ | |||
+ | < | ||
+ | |||
+ | [hmeij@n37 src]$ ll / | ||
+ | total 104356 | ||
+ | -rwxr-xr-x 1 hmeij its 35739800 Aug 23 08:49 lmp_mpi-double-double-with-cuda | ||
+ | -rwxr-xr-x 1 hmeij its 35555672 Aug 23 09:11 lmp_mpi-single-double-with-cuda | ||
+ | -rwxr-xr-x 1 hmeij its 35559552 Aug 23 09:53 lmp_mpi-single-single-with-cuda | ||
+ | |||
+ | </ | ||
==== mapd ==== | ==== mapd ==== |