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fix lammps compiler options for MPI build
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ljwoods2 committed Dec 17, 2024
1 parent b9ca5c0 commit b49a4b4
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4 changes: 2 additions & 2 deletions imdclient/tests/hpc_testing/lammps/README.md
Original file line number Diff line number Diff line change
Expand Up @@ -40,7 +40,7 @@ Or, for MPI builds,
To validate against your own simulation files, see `validate_lmp.sh` for
command line arguments.

### Compiling on ASU's Sol supercomputer
### Compiling on ASU's Sol supercomputer with MPI and GPU support

Allocate a GPU node on SOL and clone in https://github.com/ljwoods2/lammps/tree/imd-v3

Expand All @@ -57,6 +57,6 @@ module load openmpi/4.1.5
mkdir -p build_gpu
cd build_gpu

cmake ../cmake/ -D PKG_MISC=yes -D PKG_GPU=on -D GPU_API=cuda -D PKG_H5MD=yes -D BUILD_MPI=yes -D LAMMPS_ASYNC_IMD=yes
cmake ../cmake/ -D PKG_MISC=yes -D PKG_GPU=on -D GPU_API=cuda -D PKG_H5MD=yes -D BUILD_MPI=yes -DCMAKE_CXX_FLAGS="-DLAMMPS_ASYNC_IMD"
make -j 4
```

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