forked from lijiext/lammps
79 lines
3.5 KiB
Plaintext
79 lines
3.5 KiB
Plaintext
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LAMMPS (23 Oct 2015)
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# script for mgpt t=0 eos with relaxed vacancy in bcc structure:
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# input for relaxed vacancy formation energy at constant pressure
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echo screen
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Lattice spacing in x,y,z = 6.23812 6.23812 6.23812
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Created orthogonal box = (0 0 0) to (31.1906 31.1906 31.1906)
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1 by 1 by 1 MPI processor grid
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Created 250 atoms
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Deleted 1 atoms, new total = 249
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Reading potential file Ta6.8x.mgpt.potin with DATE: 2015-07-30
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Neighbor list info ...
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2 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 13.1712
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ghost atom cutoff = 13.1712
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binsize = 6.58562 -> bins = 5 5 5
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Memory usage per processor = 4.66978 Mbytes
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Step Volume Temp PotEng TotEng Press
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0 30343.887 0 -73.994511 -73.994511 -1.0504398e+09
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10 30343.887 0 -74.002332 -74.002332 -1.107516e+09
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20 30343.887 0 -74.00485 -74.00485 -1.1316373e+09
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30 30343.887 0 -74.005762 -74.005762 -1.143304e+09
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40 30343.887 0 -74.006116 -74.006116 -1.149395e+09
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50 30343.887 0 -74.006262 -74.006262 -1.1527914e+09
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60 30343.887 0 -74.006323 -74.006323 -1.1547677e+09
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70 30343.887 0 -74.00635 -74.00635 -1.1559529e+09
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80 30343.887 0 -74.006361 -74.006361 -1.1566763e+09
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90 30343.887 0 -74.006366 -74.006366 -1.1571256e+09
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100 30343.887 0 -74.006369 -74.006369 -1.1574093e+09
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110 30343.887 0 -74.00637 -74.00637 -1.1575908e+09
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120 30343.887 0 -74.00637 -74.00637 -1.1577083e+09
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130 30343.887 0 -74.00637 -74.00637 -1.1577849e+09
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139 30343.887 0 -74.006371 -74.006371 -1.1578311e+09
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Loop time of 4.22107 on 1 procs for 139 steps with 249 atoms
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92.1% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-73.9945109564 -74.0063705487 -74.0063705557
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Force two-norm initial, final = 0.0366227 8.09081e-05
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Force max component initial, final = 0.00730948 8.05242e-06
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Final line search alpha, max atom move = 1 8.05242e-06
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Iterations, force evaluations = 139 139
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 4.1973 | 4.1973 | 4.1973 | 0.0 | 99.44
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Neigh | 0.018799 | 0.018799 | 0.018799 | 0.0 | 0.45
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Comm | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.04
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Output | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.02
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.002477 | | | 0.06
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Nlocal: 249 ave 249 max 249 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1479 ave 1479 max 1479 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7936 ave 7936 max 7936 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 15872 ave 15872 max 15872 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 15872
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Ave neighs/atom = 63.743
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Neighbor list builds = 4
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Dangerous builds = 0
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number of atoms = 249
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atomic volume (a.u.) = 121.863
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total energy (ry/atom) = -0.594428679162064
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pressure (gpa) = -1.15783109519801
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249 121.863 -148.012741111354 -1.15783109519801
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121.863 -0.594428679162064 -1.15783109519801
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Total wall time: 0:00:04
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