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LAMMPS multiple MPI instances over limited GPUs (multiple repllica simulations) #1

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LAMMPS multiple MPI instances over limited GPUs (multiple repllica simulations) #1

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a626fd0
change to universe logic in MPI distribution
Felixrccs Dec 1, 2023
bd3d6a4
final MPI over gpu distribution debug
Felixrccs Dec 4, 2023
1098057
Merge branch 'ACEsuit:mace' into mace
Felixrccs Dec 4, 2023
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8 changes: 6 additions & 2 deletions src/ML-MACE/pair_mace.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,9 @@
#include "memory.h"
#include "neigh_list.h"
#include "neighbor.h"
#include "universe.h"

#include <cuda_runtime.h>
#include <algorithm>
#include <iostream>
#include <stdexcept>
Expand Down Expand Up @@ -298,10 +300,12 @@ void PairMACE::coeff(int narg, char **arg)
} else {
std::cout << "CUDA found, setting device type to torch::kCUDA." << std::endl;
MPI_Comm local;
MPI_Comm_split_type(world, MPI_COMM_TYPE_SHARED, 0, MPI_INFO_NULL, &local);
MPI_Comm_split_type(universe->uworld, MPI_COMM_TYPE_SHARED, 0, MPI_INFO_NULL, &local);
int localrank;
MPI_Comm_rank(local, &localrank);
device = c10::Device(torch::kCUDA,localrank);
int nDevices;
cudaGetDeviceCount(&nDevices);
device = c10::Device(torch::kCUDA,localrank % nDevices);
}

std::cout << "Loading MACE model from \"" << arg[2] << "\" ...";
Expand Down