forked from lijiext/lammps
71 lines
2.1 KiB
Groff
71 lines
2.1 KiB
Groff
LAMMPS (5 Oct 2016)
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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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2 neighbor list requests
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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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Memory usage per processor = 12.0066 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 536.8256 -7935.1437 0 -7768.7255 -479.27959
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Loop time of 3.77632 on 4 procs for 3000 steps with 105 atoms
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Performance: 17.160 ns/day, 1.399 hours/ns, 794.423 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 | 2.7337 | 2.7808 | 2.8316 | 2.5 | 73.64
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Neigh | 0.13455 | 0.16558 | 0.19493 | 5.3 | 4.38
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Comm | 0.046741 | 0.099375 | 0.14663 | 13.6 | 2.63
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Output | 1.7881e-05 | 2.0027e-05 | 2.408e-05 | 0.1 | 0.00
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Modify | 0.69792 | 0.7275 | 0.75887 | 2.5 | 19.26
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Other | | 0.003084 | | | 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: 1150 ave 2061 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 = 4600
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Ave neighs/atom = 43.8095
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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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