forked from lijiext/lammps
84 lines
2.9 KiB
Groff
84 lines
2.9 KiB
Groff
LAMMPS (24 Jul 2017)
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using 1 OpenMP thread(s) per MPI task
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# Test of SW potential for Si 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_sw
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orthogonal box = (0 0 0) to (5.431 5.431 5.431)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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8 atoms
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pair_style quip
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pair_coeff * * sw_example.xml "IP SW" 14
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velocity all create 10.0 355311
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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 custom 10 dump.sw id fx fy fz
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run 100
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Neighbor list info ...
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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 = 4.2258
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ghost atom cutoff = 4.2258
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binsize = 2.1129, bins = 3 3 3
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair quip, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 2.698 | 2.698 | 2.698 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 10 -34.68 0 -34.670952 32.206289
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10 4.5659178 -34.675073 0 -34.670942 46.253731
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20 1.606683 -34.672391 0 -34.670937 44.736892
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30 6.7007748 -34.677011 0 -34.670948 16.403049
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40 5.682757 -34.676087 0 -34.670945 18.696408
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50 2.2140716 -34.672942 0 -34.670939 37.592282
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60 5.0475382 -34.675512 0 -34.670944 37.331666
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70 7.0990979 -34.677369 0 -34.670946 40.533757
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80 5.7306189 -34.676128 0 -34.670943 47.748813
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90 5.0895648 -34.675549 0 -34.670944 38.092721
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100 4.1070919 -34.674659 0 -34.670943 28.737864
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Loop time of 0.423803 on 4 procs for 100 steps with 8 atoms
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Performance: 20.387 ns/day, 1.177 hours/ns, 235.959 timesteps/s
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90.6% CPU use with 4 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 | 0.39332 | 0.40011 | 0.40704 | 0.8 | 94.41
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.015632 | 0.022605 | 0.029425 | 3.3 | 5.33
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Output | 0.00025702 | 0.00028491 | 0.00035429 | 0.0 | 0.07
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Modify | 7.3671e-05 | 8.1897e-05 | 8.9884e-05 | 0.0 | 0.02
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Other | | 0.0007259 | | | 0.17
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Nlocal: 2 ave 2 max 2 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 113 ave 113 max 113 min
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Histogram: 4 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: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 32 ave 32 max 32 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 128
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Ave neighs/atom = 16
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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