LAMMPS (23 Oct 2015)
# script for mgpt t=0 eos with unrelaxed vacancy in bcc lattice:
# input for unrelaxed vacancy formation energy at constant atomic volume

echo screen
Lattice spacing in x,y,z = 6.23363 6.23363 6.23363
Created orthogonal box = (0 0 0) to (31.1681 31.1681 31.1681)
  1 by 1 by 1 MPI processor grid
Created 250 atoms
Deleted 1 atoms, new total = 249
Reading potential file Ta6.8x.mgpt.potin with DATE: 2015-07-30
Neighbor list info ...
  2 neighbor list requests
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 13.1618
  ghost atom cutoff = 13.1618
  binsize = 6.58091 -> bins = 5 5 5
Memory usage per processor = 3.54478 Mbytes
Step Volume Temp PotEng TotEng Press 
       0      30278.4            0   -73.996387   -73.996387 -6.3426731e+08 
Loop time of 1.90735e-06 on 1 procs for 0 steps with 249 atoms

0.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 1.907e-06  |            |       |100.00

Nlocal:    249 ave 249 max 249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1479 ave 1479 max 1479 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7936 ave 7936 max 7936 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  15872 ave 15872 max 15872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 15872
Ave neighs/atom = 63.743
Neighbor list builds = 0
Dangerous builds = 0
number of atoms = 249
atomic volume (a.u.) = 121.6
total energy (ry/atom) = -0.594348488796036
pressure (gpa) = -0.634267307139601
249   121.6   -147.992773710213   -0.634267307139601
121.6   -0.594348488796036   -0.634267307139601
Total wall time: 0:00:00
