Added another example of a config file

2024-02-08 11:37:49 -06:00
parent a1f38b9a75
commit e7f0f9be5a
1 changed files with 24 additions and 0 deletions
--- a/tools/regression-tests/config_gpu.yaml
+++ b/tools/regression-tests/config_gpu.yaml
@ -0,0 +1,24 @@
+---
+  lmp_binary: ""
+  nprocs: "4"
+  args: "-cite none -sf gpu -pk gpu 0"
+  mpiexec: "mpirun"
+  mpiexec_numproc_flag: "-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
+  nugget: 1.0
+  epsilon: 1e-16