From 49c8f6e7655650fd91d23f9f66c1a7a1a345b251 Mon Sep 17 00:00:00 2001 From: ljwoods2 <145226270+ljwoods2@users.noreply.github.com> Date: Wed, 30 Oct 2024 15:08:46 -0700 Subject: [PATCH] Update lammps.md --- imdclient/tests/hpc_testing/lammps/lammps.md | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/imdclient/tests/hpc_testing/lammps/lammps.md b/imdclient/tests/hpc_testing/lammps/lammps.md index 57b7473..e6be275 100644 --- a/imdclient/tests/hpc_testing/lammps/lammps.md +++ b/imdclient/tests/hpc_testing/lammps/lammps.md @@ -2,7 +2,7 @@ ## GPU, MPI, and asynchronous IMD testing -Allocate a GPU node on SOL and clone in https://github.com/ljwoods2/lammps/tree/imdv3 +Allocate a GPU node on SOL and clone in https://github.com/ljwoods2/lammps/tree/imd-v3 After cloning, do: @@ -25,7 +25,8 @@ In one shell (with all modules above loaded), navigate to the lammps hpc testing ```bash cd imdclient/tests/hpc_testing/lammps -mpiexec -np 2 --oversubscribe /home/ljwoods2/workspace/lammps/build_gpu/lmp -sf gpu -in /home/ljwoods2/workspace/imdclient/imdclient/tests/hpc_testing/lammps/lammps_v3.in +mpiexec -n 2 /home/ljwoods2/workspace/lammps/build_gpu/lmp -sf gpu -in \ + /home/ljwoods2/workspace/imdclient/imdclient/tests/hpc_testing/lammps/lammps_v3.in ``` In another shell, run the test script @@ -38,4 +39,4 @@ pytest -s imdclient/tests/test_manual.py \ --topol_path_arg imdclient/tests/hpc_testing/lammps/topology_after_min.data \ --traj_path_arg imdclient/tests/hpc_testing/lammps/lammps_trj.h5md \ --first_frame_arg 1 -``` \ No newline at end of file +```