forked from lijiext/lammps
85 lines
3.0 KiB
Groff
85 lines
3.0 KiB
Groff
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LAMMPS (15 Feb 2016)
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# Test of MEAM potential for SiC system
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units metal
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boundary p p p
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atom_style atomic
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read_data data.meam
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orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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128 atoms
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pair_style meam
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pair_coeff * * library.meam Si C SiC.meam Si C
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Reading potential file library.meam with DATE: 2012-06-29
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Reading potential file SiC.meam with DATE: 2007-06-11
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neighbor 0.3 bin
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neigh_modify delay 10
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fix 1 all nve
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thermo 10
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timestep 0.001
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#dump 1 all atom 50 dump.meam
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#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3 element Si C
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#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3 element Si C
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run 100
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Neighbor list info ...
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2 neighbor list requests
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.3
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ghost atom cutoff = 4.3
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binsize = 2.15 -> bins = 6 6 6
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Memory usage per processor = 6.82006 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -636.38121 0 -636.38121 -76571.819
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10 1807.8862 -666.21959 0 -636.54126 -150571.49
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20 1932.4467 -668.2581 0 -636.53498 -120223.52
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30 1951.3652 -668.58139 0 -636.54771 -100508.4
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40 2172.5974 -672.22715 0 -636.5617 -110753.34
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50 2056.9149 -670.33108 0 -636.56468 -105418.07
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60 1947.9564 -668.52788 0 -636.55015 -111413.04
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70 1994.7712 -669.28849 0 -636.54225 -109645.76
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80 2126.0903 -671.43755 0 -636.53557 -97475.831
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90 2065.755 -670.4349 0 -636.52338 -95858.837
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100 2051.4553 -670.20799 0 -636.53122 -107068.9
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Loop time of 0.0386363 on 4 procs for 100 steps with 128 atoms
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Performance: 223.624 ns/day, 0.107 hours/ns, 2588.242 timesteps/s
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99.0% CPU use with 4 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 | 0.034338 | 0.034685 | 0.0351 | 0.1 | 89.77
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Neigh | 0.00057364 | 0.00061846 | 0.00071192 | 0.2 | 1.60
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Comm | 0.0023026 | 0.0027502 | 0.003161 | 0.6 | 7.12
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Output | 0.00025105 | 0.00029814 | 0.00041199 | 0.4 | 0.77
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Modify | 8.9169e-05 | 0.00010341 | 0.00012875 | 0.1 | 0.27
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Other | | 0.0001808 | | | 0.47
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Nlocal: 32 ave 36 max 30 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Nghost: 293.75 ave 305 max 285 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Neighs: 381.5 ave 413 max 334 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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FullNghs: 763 ave 866 max 678 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Total # of neighbors = 3052
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Ave neighs/atom = 23.8438
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Neighbor list builds = 10
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Dangerous builds = 10
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Total wall time: 0:00:00
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