From ca0c3cbe3e60a5d3dde37ead663564623c40b3e6 Mon Sep 17 00:00:00 2001
From: sjplimp
The fix vector command can create global vectors as +output from global scalars as input, accumulating them one element at +a time. +
The fix ave/atom command performs time-averaging of per-atom vectors. The per-atom quantities can be atom attributes such as position, velocity, force. They can also be per-atom @@ -1559,6 +1563,7 @@ vector input could be a column of an array.
one args = none multi args = none - custom args = list of attributes - possible attributes = step, elapsed, elaplong, dt, time, - cpu, tpcpu, spcpu, cpuremain, part, - atoms, temp, press, pe, ke, etotal, enthalpy, - evdwl, ecoul, epair, ebond, eangle, edihed, eimp, - emol, elong, etail, - vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, - xy, xz, yz, xlat, ylat, zlat, - bonds, angles, dihedrals, impropers, - pxx, pyy, pzz, pxy, pxz, pyz, - fmax, fnorm, - cella, cellb, cellc, cellalpha, cellbeta, cellgamma, - c_ID, c_ID[I], c_ID[I][J], - f_ID, f_ID[I], f_ID[I][J], - v_name + custom args = list of keywords + possible keywords = step, elapsed, elaplong, dt, time, + cpu, tpcpu, spcpu, cpuremain, part, + atoms, temp, press, pe, ke, etotal, enthalpy, + evdwl, ecoul, epair, ebond, eangle, edihed, eimp, + emol, elong, etail, + vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, + xy, xz, yz, xlat, ylat, zlat, + bonds, angles, dihedrals, impropers, + pxx, pyy, pzz, pxy, pxz, pyz, + fmax, fnorm, + cella, cellb, cellc, cellalpha, cellbeta, cellgamma, + c_ID, c_ID[I], c_ID[I][J], + f_ID, f_ID[I], f_ID[I][J], + v_name step = timestep elapsed = timesteps since start of this run elaplong = timesteps since start of initial run in a series of runs diff --git a/doc/thermo_style.txt b/doc/thermo_style.txt index f0adef0ab2..633c46309e 100644 --- a/doc/thermo_style.txt +++ b/doc/thermo_style.txt @@ -16,21 +16,21 @@ style = {one} or {multi} or {custom} :ulb,l args = list of arguments for a particular style :l {one} args = none {multi} args = none - {custom} args = list of attributes - possible attributes = step, elapsed, elaplong, dt, time, - cpu, tpcpu, spcpu, cpuremain, part, - atoms, temp, press, pe, ke, etotal, enthalpy, - evdwl, ecoul, epair, ebond, eangle, edihed, eimp, - emol, elong, etail, - vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, - xy, xz, yz, xlat, ylat, zlat, - bonds, angles, dihedrals, impropers, - pxx, pyy, pzz, pxy, pxz, pyz, - fmax, fnorm, - cella, cellb, cellc, cellalpha, cellbeta, cellgamma, - c_ID, c_ID\[I\], c_ID\[I\]\[J\], - f_ID, f_ID\[I\], f_ID\[I\]\[J\], - v_name + {custom} args = list of keywords + possible keywords = step, elapsed, elaplong, dt, time, + cpu, tpcpu, spcpu, cpuremain, part, + atoms, temp, press, pe, ke, etotal, enthalpy, + evdwl, ecoul, epair, ebond, eangle, edihed, eimp, + emol, elong, etail, + vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, + xy, xz, yz, xlat, ylat, zlat, + bonds, angles, dihedrals, impropers, + pxx, pyy, pzz, pxy, pxz, pyz, + fmax, fnorm, + cella, cellb, cellc, cellalpha, cellbeta, cellgamma, + c_ID, c_ID\[I\], c_ID\[I\]\[J\], + f_ID, f_ID\[I\], f_ID\[I\]\[J\], + v_name step = timestep elapsed = timesteps since start of this run elaplong = timesteps since start of initial run in a series of runs