35 lines
579 B
YAML
35 lines
579 B
YAML
---
|
|
lmp_binary: ""
|
|
nprocs: "2"
|
|
args: "-cite none -k on g 2 -sf kk -pk kokkos newton on neigh half"
|
|
mpiexec: "mpirun"
|
|
mpiexec_numproc_flag: "--host localhost:2 -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
|