compute heat/flux command
compute ID group-ID heat/flux ke-ID pe-ID stress-ID
ID, group-ID are documented in compute command
1. heat/flux = style name of this compute command
1. ke-ID = ID of a compute that calculates per-atom kinetic energy
1. pe-ID = ID of a compute that calculates per-atom potential energy
1. stress-ID = ID of a compute that calculates per-atom stress
eg. compute myFlux all heat/flux myKE myPE myStress
compute rdf command
compute ID group-ID rdf Nbin itype1 jtype1 itype2 jtype2 ... keyword/value ...
1. ID, group-ID are documented in compute command
1. rdf = style name of this compute command
1. Nbin = number of RDF bins
1. itypeN = central atom type for Nth RDF histogram (see asterisk form below)
1. jtypeN = distribution atom type for Nth RDF histogram (see asterisk form below)
1. zero or more keyword/value pairs may be appended
1. keyword = cutoff
eg. compute 1 all rdf 100 * 3 cutoff 5.0
fix ave/atom command
fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ...
1. ID, group-ID are documented in fix command
1. ave/atom = style name of this fix command
1. Nevery = use input values every this many timesteps
1. Nrepeat = # of times to use input values for calculating averages
1. Nfreq = calculate averages every this many timesteps one or more input values can be listed
1. value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name
eg.
compute my_stress all stress/atom NULL
fix 1 all ave/atom 10 20 1000 c_my_stress[*]
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