45 lines
611 B
YAML
45 lines
611 B
YAML
---
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lmp_binary: ""
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nprocs: "1"
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args: "-cite none"
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mpiexec: ""
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mpiexec_numproc_flag: ""
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tolerance:
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PotEng:
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abs: 1e-4
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rel: 1e-7
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TotEng:
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abs: 1e-4
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rel: 1e-7
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Press:
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abs: 1e-4
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rel: 1e-7
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Temp:
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abs: 1e-4
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rel: 1e-7
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E_vdwl:
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abs: 1e-3
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rel: 1e-7
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overrides:
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in.rigid.tnr:
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Temp:
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abs: 1e-3
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rel: 1e-5
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Press:
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abs: 1e-2
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rel: 1e-4
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skip:
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[
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in.disp,
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in.disp2,
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in.dos,
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in.*_imd*,
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in.bucky-plus-cnt*,
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]
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timeout: 30
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nugget: 1.0
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epsilon: 1e-16
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