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cluster:172 [2018/08/23 12:15] hmeij07 [Amber] |
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 ==== | ||
+ | |||
+ | 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 ==== |