Added the config file for kokkos testing and enabled logging for the output of the failed runs

This commit is contained in:
Trung Nguyen
2024-07-08 16:32:45 -05:00
parent c7d729e3d6
commit 0b3de48ef0

View File

@ -0,0 +1,33 @@
---
lmp_binary: ""
nprocs: "4"
args: "-cite none -k on g 1 -sf kk -pk kokkos newton on neigh half"
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
overrides:
in.rigid.tnr:
Temp:
abs: 1e-3
rel: 1e-5
Press:
abs: 1e-2
rel: 1e-4
nugget: 1.0
epsilon: 1e-16