26 lines
466 B
YAML
26 lines
466 B
YAML
diceplayer:
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type: both
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switch_cyc: 3
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max_cyc: 5
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mem: 24
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ncores: 20
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qmprog: 'g16'
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lps: no
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ghosts: no
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altsteps: 2000
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dice:
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nprocs: 1
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nmol: [1, 200]
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dens: 1.5
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nstep: [200, 300]
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isave: 100
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outname: 'phb'
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progname: 'dice'
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ljname: 'phb.ljc.example'
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randominit: 'always'
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seed: 12345
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gaussian:
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qmprog: 'g16'
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level: 'MP2/aug-cc-pVDZ' |