forked from lijiext/lammps
79 lines
3.5 KiB
Plaintext
79 lines
3.5 KiB
Plaintext
LAMMPS (23 Oct 2015)
|
|
# script for mgpt t=0 eos with relaxed vacancy in bcc structure:
|
|
# input for relaxed vacancy formation energy at constant pressure
|
|
|
|
echo screen
|
|
Lattice spacing in x,y,z = 6.23812 6.23812 6.23812
|
|
Created orthogonal box = (0 0 0) to (31.1906 31.1906 31.1906)
|
|
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 = 13.1712
|
|
ghost atom cutoff = 13.1712
|
|
binsize = 6.58562 -> bins = 5 5 5
|
|
Memory usage per processor = 4.66978 Mbytes
|
|
Step Volume Temp PotEng TotEng Press
|
|
0 30343.887 0 -73.994511 -73.994511 -1.0504398e+09
|
|
10 30343.887 0 -74.002332 -74.002332 -1.107516e+09
|
|
20 30343.887 0 -74.00485 -74.00485 -1.1316373e+09
|
|
30 30343.887 0 -74.005762 -74.005762 -1.143304e+09
|
|
40 30343.887 0 -74.006116 -74.006116 -1.149395e+09
|
|
50 30343.887 0 -74.006262 -74.006262 -1.1527914e+09
|
|
60 30343.887 0 -74.006323 -74.006323 -1.1547677e+09
|
|
70 30343.887 0 -74.00635 -74.00635 -1.1559529e+09
|
|
80 30343.887 0 -74.006361 -74.006361 -1.1566763e+09
|
|
90 30343.887 0 -74.006366 -74.006366 -1.1571256e+09
|
|
100 30343.887 0 -74.006369 -74.006369 -1.1574093e+09
|
|
110 30343.887 0 -74.00637 -74.00637 -1.1575908e+09
|
|
120 30343.887 0 -74.00637 -74.00637 -1.1577083e+09
|
|
130 30343.887 0 -74.00637 -74.00637 -1.1577849e+09
|
|
139 30343.887 0 -74.006371 -74.006371 -1.1578311e+09
|
|
Loop time of 4.22107 on 1 procs for 139 steps with 249 atoms
|
|
|
|
92.1% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-73.9945109564 -74.0063705487 -74.0063705557
|
|
Force two-norm initial, final = 0.0366227 8.09081e-05
|
|
Force max component initial, final = 0.00730948 8.05242e-06
|
|
Final line search alpha, max atom move = 1 8.05242e-06
|
|
Iterations, force evaluations = 139 139
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 4.1973 | 4.1973 | 4.1973 | 0.0 | 99.44
|
|
Neigh | 0.018799 | 0.018799 | 0.018799 | 0.0 | 0.45
|
|
Comm | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.04
|
|
Output | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.02
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.002477 | | | 0.06
|
|
|
|
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 = 4
|
|
Dangerous builds = 0
|
|
number of atoms = 249
|
|
atomic volume (a.u.) = 121.863
|
|
total energy (ry/atom) = -0.594428679162064
|
|
pressure (gpa) = -1.15783109519801
|
|
249 121.863 -148.012741111354 -1.15783109519801
|
|
121.863 -0.594428679162064 -1.15783109519801
|
|
Total wall time: 0:00:04
|