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unfix  1

compute KE all ke/atom
compute PE all pe/atom
compute V all stress/atom NULL virial
compute J all heat/flux KE PE V

variable Ns equal 10
variable Nc equal 200
variable Np equal ${Ns}*${Nc}*20
variable Np equal 10*${Nc}*20
variable Np equal 10*200*20
fix  3   all ave/correlate ${Ns} ${Nc} ${Np}         c_J[1] c_J[2] c_J[3] type auto file hac.txt
fix  3   all ave/correlate 10 ${Nc} ${Np}         c_J[1] c_J[2] c_J[3] type auto file hac.txt
fix  3   all ave/correlate 10 200 ${Np}         c_J[1] c_J[2] c_J[3] type auto file hac.txt
fix  3   all ave/correlate 10 200 40000         c_J[1] c_J[2] c_J[3] type auto file hac.txt
timestep 0.01
variable M equal 200
variable N equal ${M}*${Np}
variable N equal 200*${Np}
variable N equal 200*40000

run  ${N}
run  8000000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
  G vector (1/distance) = 1.15486
  grid = 90 90 270
  stencil order = 5
  estimated absolute RMS force accuracy = 1.67538e-07
  estimated relative force accuracy = 1.16349e-08
  using double precision FFTs
  3d grid and FFT values/proc = 147500 113400
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 200046
  Time step     : 0.01
Per MPI rank memory allocation (min/avg/max) = 38.52 | 38.7 | 38.89 Mbytes
Step Temp Press
  200046    301.13981    7774.4738
  200500    301.13981    7774.4738
  201000    301.13981    7774.4738
  201500    301.13981    7774.4738
  202000    301.13981    7774.4738
  202500    301.13981    7774.4738
  203000    301.13981    7774.4738
  203500    301.13981    7774.4738
  204000    301.13981    7774.4738
  204500    301.13981    7774.4738
  205000    301.13981    7774.4738
  205500    301.13981    7774.4738
  206000    301.13981    7774.4738
  206500    301.13981    7774.4738
  207000    301.13981    7774.4738
  207500    301.13981    7774.4738
2Â¥2018-08-09 09:34:23
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