cluster:73
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cluster:73 [2021/04/12 19:23] hmeij07 [LAMMPS CPU/GPU] |
cluster:73 [2021/04/16 19:57] hmeij07 [LAMMPS CPU/GPU] |
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| This is a version of lammps (29Oct20, last stable) that contains all packages with user-quip. | This is a version of lammps (29Oct20, last stable) that contains all packages with user-quip. | ||
| - | It does not compile with MPI, nor ifort in CentOS7, so there is only a " | + | 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 | + | * 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 | Read, if you wish | ||
| Line 1350: | Line 1351: | ||
| * / | * / | ||
| - | Environments | + | **Environments** |
| < | < | ||
| # serial - cpu only (although quippy compiled, it refused to install) | # serial - cpu only (although quippy compiled, it refused to install) | ||
| + | # MPI STUBS is compiled in | ||
| export PATH=/ | export PATH=/ | ||
| export LD_LIBRARY_PATH=/ | export LD_LIBRARY_PATH=/ | ||
| - | / | ||
| - | # serial | + | / |
| - | (to come, hopefully) | + | # 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=/ | ||
| + | |||
| + | # the " | ||
| + | # did find on nvdia dev forum reference problem disappears when using cmake (vs make) | ||
| + | # 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/ | ||
| </ | </ | ||
cluster/73.txt · Last modified: 2024/05/15 12:58 by hmeij07
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