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cluster:73 [2021/03/16 19:08] hmeij07 [OpenHPC] |
cluster:73 [2021/04/15 14:42] hmeij07 [LAMMPS CPU/GPU] |
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====== LAMMPS CPU/GPU ====== | ====== LAMMPS CPU/GPU ====== | ||
+ | |||
+ | ** USER_QUIP ** | ||
+ | |||
+ | This is a version of lammps (29Oct20, last stable) that contains all packages with user-quip. | ||
+ | |||
+ | It does compile with MPI (mpif90), not ifort, in CentOS7 ... was tricky, solution for MPI was the '' | ||
+ | |||
+ | * Requires CentOS 7 so queues: mwgpu, amber128, exx96 for cpu-only binaries | ||
+ | * Rwequires CentOS7 plus Cuda 10.2 so queue: exx96 for cpu+gpu binaries | ||
+ | |||
+ | Read, if you wish | ||
+ | |||
+ | * / | ||
+ | * / | ||
+ | |||
+ | **Environments** | ||
+ | |||
+ | < | ||
+ | |||
+ | # serial - cpu only (although quippy compiled, it refused to install) | ||
+ | # MPI STUBS is compiled in | ||
+ | |||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | / | ||
+ | |||
+ | # mpi - cpu only | ||
+ | # gfortran_openmpi | ||
+ | |||
+ | export QUIP_LIBRARY=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | / | ||
+ | |||
+ | |||
+ | # mpi - cpu+gpu | ||
+ | # gfortran_openmpi arch | ||
+ | |||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export QUIP_LIBRARY=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export CUDA_HOME=/ | ||
+ | export PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | export LD_LIBRARY_PATH=/ | ||
+ | |||
+ | # cpu+gpu binaries require cuda 10.2 so only exx96 queue | ||
+ | # (-kokkos means no kokkos, gpu package only) | ||
+ | |||
+ | # these do not work, there is a bug in lib/ | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | |||
+ | # did find on mnvdia dev forum reference problem disappears when using cmake (vsmake) | ||
+ | # these lmp binaries do work | ||
+ | / | ||
+ | / | ||
+ | / | ||
+ | |||
+ | # however I had to load non-mpi version of libquid.a into lmp | ||
+ | # witch seems ok given parallel work is driven by -suffix gpu | ||
+ | |||
+ | # sample script: ~hmeij/ | ||
+ | |||
+ | </ | ||
** CPU only ** -Centos6 | ** CPU only ** -Centos6 |