forked from lijiext/lammps
56 lines
2.1 KiB
Plaintext
56 lines
2.1 KiB
Plaintext
LAMMPS (23 Oct 2015)
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# script for mgpt t=0 eos with unrelaxed vacancy in bcc lattice:
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# input for unrelaxed vacancy formation energy at constant atomic volume
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echo screen
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Lattice spacing in x,y,z = 6.23363 6.23363 6.23363
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Created orthogonal box = (0 0 0) to (31.1681 31.1681 31.1681)
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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 = 13.1618
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ghost atom cutoff = 13.1618
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binsize = 6.58091 -> bins = 5 5 5
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Memory usage per processor = 3.54478 Mbytes
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Step Volume Temp PotEng TotEng Press
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0 30278.4 0 -73.996387 -73.996387 -6.3426731e+08
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Loop time of 1.90735e-06 on 1 procs for 0 steps with 249 atoms
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0.0% CPU use with 1 MPI tasks x no OpenMP threads
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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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 1.907e-06 | | |100.00
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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 = 0
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Dangerous builds = 0
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number of atoms = 249
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atomic volume (a.u.) = 121.6
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total energy (ry/atom) = -0.594348488796036
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pressure (gpa) = -0.634267307139601
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249 121.6 -147.992773710213 -0.634267307139601
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121.6 -0.594348488796036 -0.634267307139601
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Total wall time: 0:00:00
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