[lammps-users] compute ave/spatial error

Dear Steve,

I have recently compile the new version of LAMMPS, what i would like to compute is the pressure distribution across the y axis. So i used the compute ave/spatial as described below:

read_restart Cu-AgFinal1.save
pair_style eam
pair_coeff 1 1 cuu3.eam
pair_coeff 2 2 agu3.eam
neigh_modify every 1 delay 1 check yes
compute myTemp all temp
compute 1 all pressure myTemp
fix in all nve
fix 1 all ave/spatial 1 10 y 50 600.0 computePressure.dat compute myTemp units box
run 100
write_restart Cu-AgFinalDebug.save

The error i am getting when i run this is:

LAMMPS (12 Feb 2007)
Reading restart file ...
WARNING: Restart file version does not match LAMMPS version
  restart file = 1 Oct 2006, LAMMPS = 12 Feb 2007
WARNING: Resetting unit_style to restart file value
WARNING: Restart file used different # of processors
WARNING: Resetting boundary settings to restart file values
  orthogonal box = (0 0 0) to (300 700 100)
  1 by 1 by 1 processor grid
  1336868 atoms
ERROR: Fix ave/spatial compute does not calculate per-atom info

Is this happening because i am using a restart file of different version of lammps?

Thanks very much in advance.

Nicholas Epiphaniou

MPhill/PhD student

Aerospace Sciences
Fluid Mechanics and Computational Science Group
Cranfield University
School of Engineering
Cranfield,Bedfordshire MK43 0AL
UK
Email: [email protected]…51… <mailto:[email protected]…51…>

Compte ave/spatial only works with "computes" that calculate
a per-atom property, since it is averaging over atoms in a layer.

So you could use epair/atom or stress/atom or ke/atom as your
compute, but not "temp", since it is computing a global temperature.
You probably want stress/atom since you talk about pressure.

Steve