forked from lijiext/lammps
82 lines
2.6 KiB
Groff
82 lines
2.6 KiB
Groff
LAMMPS (8 Mar 2018)
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using 1 OpenMP thread(s) per MPI task
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# REAX potential for AuO system
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# .....
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units real
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atom_style charge
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read_data data.AuO
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orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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960 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.AuO O Au
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Reading potential file ffield.reax.AuO with DATE: 2011-02-18
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neighbor 2 bin
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neigh_modify every 10 delay 0 check no
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
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fix 3 all temp/berendsen 500.0 500.0 100.0
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timestep 0.25
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#dump 1 all atom 30 dump.reax.auo
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run 100
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Neighbor list info ...
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update every 10 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 5 4 5
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair reax/c, perpetual
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attributes: half, newton off, ghost
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pair build: half/bin/newtoff/ghost
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stencil: half/ghost/bin/3d/newtoff
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bin: standard
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(2) fix qeq/reax, perpetual, copy from (1)
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attributes: half, newton off, ghost
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 157.6 | 157.6 | 157.6 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -72201.743 0 -72201.743 -166.19482
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100 69.043331 -72076.309 0 -71878.942 22702.89
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Loop time of 18.4369 on 1 procs for 100 steps with 960 atoms
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Performance: 0.117 ns/day, 204.854 hours/ns, 5.424 timesteps/s
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98.7% 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 | 15.373 | 15.373 | 15.373 | 0.0 | 83.38
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Neigh | 0.58774 | 0.58774 | 0.58774 | 0.0 | 3.19
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Comm | 0.0079026 | 0.0079026 | 0.0079026 | 0.0 | 0.04
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Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.00
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Modify | 2.4665 | 2.4665 | 2.4665 | 0.0 | 13.38
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Other | | 0.001366 | | | 0.01
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Nlocal: 960 ave 960 max 960 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 6708 ave 6708 max 6708 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 369128 ave 369128 max 369128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 369128
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Ave neighs/atom = 384.508
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Neighbor list builds = 10
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Dangerous builds not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:18
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