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|
---
lmp_binary: ""
nprocs: "4"
args: "-cite none"
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
skip:
[
in.disp,
in.disp2,
in.dos,
in.*_imd*,
in.bucky-plus-cnt*,
]
nugget: 1.0
epsilon: 1e-16
|
