From f3ea37cdf148f1f27ac608e32cf5ebcd4c3234ee Mon Sep 17 00:00:00 2001
From: "Galen M. Shipman" <Galen Shipman>
Date: Wed, 27 Sep 2023 23:20:06 -0600
Subject: [PATCH] rework run scripts

---
 ..._Parallel.bash => Run_GPU_Throughput.bash} |  0
 .../Run_Strong_Single_CPU.bash                | 21 +++++++++++++++++++
 ...ng_Single.bash => Run_Throughput_GPU.bash} |  0
 3 files changed, 21 insertions(+)
 rename kokkos_lammps_hippynn/{Run_Strong_Parallel.bash => Run_GPU_Throughput.bash} (100%)
 create mode 100755 kokkos_lammps_hippynn/Run_Strong_Single_CPU.bash
 rename kokkos_lammps_hippynn/{Run_Strong_Single.bash => Run_Throughput_GPU.bash} (100%)

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