LAMMPS multiple MPI instances over limited GPUs (multiple repllica simulations) #1
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…ghost explicitly, so unnecessary. This reverts commit 3bd488c.
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Looks the same as the syntax I suggested. The only optional missing bit is error checking on the CUDA API call, but the functionality it's using is so basic it hardly feels worth it. |
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was this pull request merged into the original lammps repository? It seems a PR which goes beyond MACE and inherent to the REPLICA package |
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I dont think it was ever merged. It mainly deals with how mace-lammps calls multiple GPUs. Should be independent of the Replica package. (That was just my usecase) |
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All details in ACEsuit/mace#195
Debug of MPI distibution over GPUs in ML-MACE