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