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 4.33109 on 1 procs for 139 steps with 249 atoms 92.4% 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 | 4.3064 | 4.3064 | 4.3064 | 0.0 | 99.43 Neigh | 0.019113 | 0.019113 | 0.019113 | 0.0 | 0.44 Comm | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.04 Output | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00297 | | | 0.07 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