Dear Steve:
I tried to use “fix ave/spatial” command with “compute stress/atom” to compute average pressure of each layer in a dimension. This is one section of my in.file:
group water type 1 2
compute pressure water stress/atom
variable meanpress atom -(c_pressure[][1]+c_pressure[][2]+c_pressure[][3])/3
fix 1 water ave/spatial 1 1 50 y lower 5.952 v_meanpress units box file layerinfo.dat
ERROR: Per-atom virial was not tallied on needed timestep
I don’t understand why virial was not tallied when “compute stress/atom” was called by the fix command. Please give me some suggestions.
Thanks a lot!
Sincerely yours
Chen Chao
2009-03-23