82 lines
2.5 KiB
Groff
82 lines
2.5 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 ZnOH2 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.ZnOH2
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orthogonal box = (0 0 0) to (25 25 25)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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105 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.ZnOH H O Zn
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Reading potential file ffield.reax.ZnOH 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.znoh
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run 3000
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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 5 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) = 11.28 | 12.77 | 14.21 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -7900.2668 0 -7900.2668 60.076093
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3000 538.25796 -7935.6159 0 -7768.7536 -525.47078
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Loop time of 4.48824 on 4 procs for 3000 steps with 105 atoms
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Performance: 14.438 ns/day, 1.662 hours/ns, 668.414 timesteps/s
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97.2% 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 | 3.1031 | 3.1698 | 3.2378 | 3.3 | 70.62
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Neigh | 0.16642 | 0.20502 | 0.25003 | 6.6 | 4.57
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Comm | 0.074932 | 0.14224 | 0.21025 | 15.6 | 3.17
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Output | 0.00011349 | 0.00011736 | 0.00012231 | 0.0 | 0.00
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Modify | 0.92089 | 0.96736 | 1.0083 | 3.2 | 21.55
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Other | | 0.003731 | | | 0.08
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Nlocal: 26.25 ave 45 max 15 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Nghost: 399 ave 509 max 295 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Neighs: 1151.5 ave 2066 max 701 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 4606
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Ave neighs/atom = 43.8667
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Neighbor list builds = 300
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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: 0:00:04
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