diff --git a/kokkos_lammps_hippynn/Run_Strong_Parallel.bash b/kokkos_lammps_hippynn/Run_GPU_Throughput.bash similarity index 100% rename from kokkos_lammps_hippynn/Run_Strong_Parallel.bash rename to kokkos_lammps_hippynn/Run_GPU_Throughput.bash diff --git a/kokkos_lammps_hippynn/Run_Strong_Single_CPU.bash b/kokkos_lammps_hippynn/Run_Strong_Single_CPU.bash new file mode 100755 index 00000000..14e0f61a --- /dev/null +++ b/kokkos_lammps_hippynn/Run_Strong_Single_CPU.bash @@ -0,0 +1,21 @@ +#!/bin/bash + +#On 1 gpu, run systems of different sizes +#export lmpexec="/usr/projects/ml4chem/Programs/MLIAP-Feb23/lammps-kokkos/build/lmp" +export lmpexec="/usr/projects/eap/users/gshipman/mlmd/hippynn/lammps-kokkos-mliap/build/lmp" + +#source exports.bash #configures environment and sets ${lmpexec} +export HIPPYNN_USE_CUSTOM_KERNELS="pytorch" +export HIPPYNN_WARN_LOW_DISTANCES="False" + +for s in 16 24 32 40 48 56 64 + do + for i in 8 32 56 88 112 + do + echo $i + echo $lmpexec + srun -n $i --hint=nomultithread --cpus-per-task 1 ${lmpexec} -var xrep 2 -var yrep 2 -var zrep ${s} -in MD-HO-small.in -l Strong_Single_${s}_${i}.out -k on -sf kk -pk kokkos neigh full newton on -k on t 1 + done +done + + diff --git a/kokkos_lammps_hippynn/Run_Strong_Single.bash b/kokkos_lammps_hippynn/Run_Throughput_GPU.bash similarity index 100% rename from kokkos_lammps_hippynn/Run_Strong_Single.bash rename to kokkos_lammps_hippynn/Run_Throughput_GPU.bash