add and switch to a workflow file dedicated for OpenMP backend for KOKKOS

.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

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:

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

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]