From 09a115cb89b0033201eeca938cac8cda2a039807 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Mon, 7 Oct 2024 15:04:28 -0500
Subject: [PATCH] add and switch to a workflow file dedicated for OpenMP
 backend for KOKKOS

---
 .github/workflows/kokkos-regression.yaml      |  5 ++-
 tools/regression-tests/config_kokkos.yaml     |  2 +-
 .../config_kokkos_openmp.yaml                 | 34 +++++++++++++++++++
 tools/regression-tests/run_tests.py           |  1 +
 4 files changed, 38 insertions(+), 4 deletions(-)
 create mode 100644 tools/regression-tests/config_kokkos_openmp.yaml

diff --git a/.github/workflows/kokkos-regression.yaml b/.github/workflows/kokkos-regression.yaml
index 7da35add60..9929759493 100644
--- a/.github/workflows/kokkos-regression.yaml
+++ b/.github/workflows/kokkos-regression.yaml
@@ -62,7 +62,6 @@ jobs:
               -D Kokkos_ENABLE_CUDA=off  \
               -D PKG_COLLOID=on \
               -D PKG_GRANULAR=on \
-              -D PKG_ML-SNAP=on \
               -D BUILD_OMP=yes \
               -G Ninja
         cmake --build build
@@ -74,8 +73,8 @@ jobs:
         source linuxenv/bin/activate
         python3 tools/regression-tests/run_tests.py \
                --lmp-bin=build/lmp \
-               --config-file=tools/regression-tests/config_kokkos.yaml \
-               --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody;examples/snap" \
+               --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
+               --example-folders="examples/colloid;examples/melt;examples/micelle;examples/threebody" \
                --output-file=output.xml \
                --progress-file=progress.yaml \
                --log-file=run.log
diff --git a/tools/regression-tests/config_kokkos.yaml b/tools/regression-tests/config_kokkos.yaml
index faf1fc1655..88257da5fc 100644
--- a/tools/regression-tests/config_kokkos.yaml
+++ b/tools/regression-tests/config_kokkos.yaml
@@ -1,7 +1,7 @@
 ---
   lmp_binary: ""
   nprocs: "4"
-  args: "-cite none -k on t 2 -sf kk -pk kokkos newton on neigh half"
+  args: "-cite none -k on g 2 -sf kk -pk kokkos newton on neigh half"
   mpiexec: "mpirun"
   mpiexec_numproc_flag: "--host localhost:4 -np"
   tolerance:
diff --git a/tools/regression-tests/config_kokkos_openmp.yaml b/tools/regression-tests/config_kokkos_openmp.yaml
new file mode 100644
index 0000000000..faf1fc1655
--- /dev/null
+++ b/tools/regression-tests/config_kokkos_openmp.yaml
@@ -0,0 +1,34 @@
+---
+  lmp_binary: ""
+  nprocs: "4"
+  args: "-cite none -k on t 2 -sf kk -pk kokkos newton on neigh half"
+  mpiexec: "mpirun"
+  mpiexec_numproc_flag: "--host localhost:4 -np"
+  tolerance:
+    PotEng:
+      abs: 1e-4
+      rel: 1e-7
+    TotEng:
+      abs: 1e-4
+      rel: 1e-7
+    Press:
+      abs: 1e-4
+      rel: 1e-7
+    Temp:
+      abs: 1e-4
+      rel: 1e-7
+    E_vdwl:
+      abs: 1e-3
+      rel: 1e-7
+  overrides:
+    in.rigid.tnr:
+      Temp:
+        abs: 1e-3
+        rel: 1e-5
+      Press:
+        abs: 1e-2
+        rel: 1e-4
+
+  timeout: 180
+  nugget: 1.0
+  epsilon: 1e-16
diff --git a/tools/regression-tests/run_tests.py b/tools/regression-tests/run_tests.py
index a73eceb975..8e4f6b041c 100755
--- a/tools/regression-tests/run_tests.py
+++ b/tools/regression-tests/run_tests.py
@@ -929,6 +929,7 @@ def get_reference_walltime(lmp_binary, config):
         logger.info(msg)
         print(msg)
 
+    looptime = 1.0
     for line in output.split('\n'):
         if "Total wall time" in line:
             walltime_str = line.split('time:')[1]