forked from lijiext/lammps
82 lines
2.5 KiB
Groff
82 lines
2.5 KiB
Groff
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LAMMPS (8 Mar 2018)
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using 1 OpenMP thread(s) per MPI task
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# REAX potential for VOH 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.VOH
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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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100 atoms
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pair_style reax/c lmp_control
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pair_coeff * * ffield.reax.V_O_C_H H C O V
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Reading potential file ffield.reax.V_O_C_H 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.voh
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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) = 11.21 | 12.52 | 13.64 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10246.825 0 -10246.825 42.256092
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3000 489.67803 -10188.866 0 -10044.362 -553.7513
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Loop time of 6.49847 on 4 procs for 3000 steps with 100 atoms
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Performance: 9.972 ns/day, 2.407 hours/ns, 461.647 timesteps/s
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97.7% 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 | 4.7412 | 4.8453 | 4.9104 | 2.9 | 74.56
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Neigh | 0.1468 | 0.17834 | 0.20151 | 4.7 | 2.74
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Comm | 0.071841 | 0.14037 | 0.24502 | 17.2 | 2.16
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Output | 2.1219e-05 | 2.408e-05 | 3.1948e-05 | 0.0 | 0.00
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Modify | 1.3072 | 1.3308 | 1.3627 | 1.7 | 20.48
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Other | | 0.003713 | | | 0.06
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Nlocal: 25 ave 38 max 11 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Nghost: 369.75 ave 453 max 283 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Neighs: 1082.25 ave 1788 max 417 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Total # of neighbors = 4329
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Ave neighs/atom = 43.29
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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: 0:00:06
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