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lammps/examples/USER/mgpt/log.bcc0
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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
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