From b49a4b4daa5b2b1719e21e6fc7788459ed0f5254 Mon Sep 17 00:00:00 2001 From: ljwoods2 Date: Tue, 17 Dec 2024 14:24:28 -0700 Subject: [PATCH] fix lammps compiler options for MPI build --- imdclient/tests/hpc_testing/lammps/README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/imdclient/tests/hpc_testing/lammps/README.md b/imdclient/tests/hpc_testing/lammps/README.md index 2e04130..e4a0a52 100644 --- a/imdclient/tests/hpc_testing/lammps/README.md +++ b/imdclient/tests/hpc_testing/lammps/README.md @@ -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 @@ -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 ``` \ No newline at end of file