Hi,
we're trying to calculate the centro/atom for our system. When we
dump the values in the 22June07 version the values at t=0 are zeroed
and at t=500 they're very small (which is what we expect). However, if
we do the same with the latest 21May08 version (and in fact with
05Oct07 onwards), the dumped centro/atom values at t=0 are all around
19 and similar values appear at t=500.
An example input is given below, using one of the provided eam
potentials. Are we misusing the compute centro/atom command, or is
there a problem with the code?
Any help appreciated.
Duncan
I don't see the same behavior. When I run your input script
with the most current version (fully patched), all the CSM values
are epsilon, not 19. This is on 1 or 8 procs of my desktop Dell linux
box. The log file is appended if you want to see if your run agrees.
Steve
mpirun -np 8 lmp_linux < in.bug
LAMMPS (21 May 2008)
Lattice spacing in x,y,z = 3.63188 3.63188 3.63188
Created orthogonal box = (-36.3188 -36.3188 -36.3188) to (36.3188
36.3188 36.3188)
2 by 2 by 2 processor grid
Created 32000 atoms
Setting up run ...
Memory usage per processor = 6.87238 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -3.5392128 0 -3.5385665 -19112.26
100 2.5272448 -3.5388931 0 -3.5385664 -19015.534
200 2.4795761 -3.5388869 0 -3.5385664 -19017.564
300 2.6648827 -3.5389109 0 -3.5385664 -19025.248
400 2.310071 -3.538865 0 -3.5385664 -19007.393
500 2.6216484 -3.5389053 0 -3.5385665 -19023.46
Loop time of 12.122 on 8 procs for 500 steps with 32000 atoms
Pair time (\) = 9\.43129 \(77\.8034\)
Neigh time \() = 0 (0)
Comm time (\) = 2\.05301 \(16\.9363\)
Outpt time \() = 0.14698 (1.21251)
Other time (%) = 0.490672 (4.0478)
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 8 0 0 0 0 0 0 0 0 0
Nghost: 8195 ave 8195 max 8195 min
Histogram: 8 0 0 0 0 0 0 0 0 0
Neighs: 280000 ave 285660 max 274280 min
Histogram: 2 0 2 0 0 0 0 2 0 2
FullNghs: 560000 ave 560000 max 560000 min
Histogram: 8 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4480000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0