83 lines
2.6 KiB
Groff
83 lines
2.6 KiB
Groff
LAMMPS (9 Nov 2016)
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using 1 OpenMP thread(s) per MPI task
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units metal
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boundary p p p
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read_data vac.data
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orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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31 atoms
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pair_style agni
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pair_coeff * * Al_prb.agni Al
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Reading potential file Al_prb.agni with DATE: 2016-11-11
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neighbor 0.3 bin
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neigh_modify delay 2 check yes
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timestep 0.0005
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velocity all create 1000 12345
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fix 1 all nvt temp 900 900 200
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fix 5 all momentum 1 linear 1 1 1
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thermo 100
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thermo_style custom step ke etotal temp
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# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
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run 1000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 2 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.3
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ghost atom cutoff = 8.3
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binsize = 4.15 -> bins = 2 2 2
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Memory usage per processor = 2.40842 Mbytes
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Step KinEng TotEng Temp
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0 3.8778043 3.8778043 1000
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100 2.8126642 2.8126642 725.32391
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200 3.7110413 3.7110413 956.9955
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300 3.2361084 3.2361084 834.52081
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400 3.4625769 3.4625769 892.92201
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500 3.4563307 3.4563307 891.31126
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600 2.8486344 2.8486344 734.59982
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700 3.1183057 3.1183057 804.14208
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800 2.9164818 2.9164818 752.09618
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900 3.464416 3.464416 893.39629
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1000 3.5954546 3.5954546 927.18825
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Loop time of 3.86777 on 1 procs for 1000 steps with 31 atoms
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Performance: 11.169 ns/day, 2.149 hours/ns, 258.547 timesteps/s
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99.9% CPU use with 1 MPI tasks x 1 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 | 3.8463 | 3.8463 | 3.8463 | 0.0 | 99.44
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Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 0.29
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Comm | 0.0057271 | 0.0057271 | 0.0057271 | 0.0 | 0.15
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Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00
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Modify | 0.0029459 | 0.0029459 | 0.0029459 | 0.0 | 0.08
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Other | | 0.001395 | | | 0.04
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Nlocal: 31 ave 31 max 31 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 878 ave 878 max 878 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 4334 ave 4334 max 4334 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4334
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Ave neighs/atom = 139.806
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Neighbor list builds = 51
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:03
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