Several month ago, I have add my EAM potential to lammps(20Apr11).
But recently when I update my vision to 14Jul11,my potential is not work correctly. I only find a function name have change, that is virial_compute() now have changed to virial_fdotr_compute(). After changed,I compile lammps as usual and it success.
But when I run a simple test script,it turn out to be all zero!!! My potential file is all right with vision 20Apr11. And I find this value list->inum is zero. what is the matter?
I have spend quit a time find the difference between the two vision, but none helpful info. I got.
Thanks for any response!
LAMMPS (14 Jul 2011)
Lattice spacing in x,y,z = 2.8606 2.8606 2.8606
Created orthogonal box = (0 0 0) to (28.606 28.606 28.606)
1 by 1 by 1 processor grid
Setting up minimization …
Memory usage per processor = 3.10049 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
1 0 0 0 0 0
Loop time of 2.00272e-05 on 1 procs for 1 steps with 0 atoms
Minimization stats:
Stopping criterion = search direction is not downhill
Energy initial, next-to-last, final =
0 0 0
Force two-norm initial, final = 0 0
Force max component initial, final = 0 0
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 0
Pair time () = 9.53674e-07 (4.7619)<br>Neigh time () = 0 (0)
Comm time () = 9.53674e-07 (4.7619)<br>Outpt time () = 0 (0)
Other time (%) = 1.81198e-05 (90.4762)
Nlocal: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Neighbor list builds = 0
Dangerous builds = 0
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