LAMMPS (23 Oct 2015)
# script for mgpt t=0 eos in bulk bcc structure

echo screen
Lattice spacing in x,y,z = 6.24196 6.24196 6.24196
Created orthogonal box = (0 0 0) to (31.2098 31.2098 31.2098)
  1 by 1 by 1 MPI processor grid
Created 250 atoms
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 = 3.54482 Mbytes
Step Volume Temp PotEng TotEng Press 
       0        30400            0   -74.412503   -74.412503 -1.1594626e+09 
Loop time of 1.90735e-06 on 1 procs for 0 steps with 250 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:    250 ave 250 max 250 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:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  16000 ave 16000 max 16000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 16000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
number of atoms = 250
atomic volume (a.u.) = 121.6
total energy (ry/atom) = -0.59530002488734
pressure (gpa) = -1.15946260887556
250   121.6   -148.825006221835   -1.15946260887556
121.6   -0.59530002488734   -1.15946260887556
Total wall time: 0:00:00
