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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2 by 1 by 2 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) = 87.17 | 87.17 | 87.17 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -72201.743 0 -72201.743 -166.2027
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100 69.043379 -72076.31 0 -71878.943 22701.771
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Loop time of 8.44797 on 4 procs for 100 steps with 960 atoms
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Performance: 0.256 ns/day, 93.866 hours/ns, 11.837 timesteps/s
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96.5% 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 | 7.3702 | 7.3757 | 7.3879 | 0.3 | 87.31
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Neigh | 0.28875 | 0.29449 | 0.29747 | 0.6 | 3.49
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Comm | 0.015008 | 0.027055 | 0.032681 | 4.3 | 0.32
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Output | 2.4319e-05 | 2.8551e-05 | 3.8624e-05 | 0.0 | 0.00
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Modify | 0.74721 | 0.74985 | 0.75539 | 0.4 | 8.88
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Other | | 0.0008975 | | | 0.01
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Nlocal: 240 ave 240 max 240 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 3981 ave 3981 max 3981 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 105979 ave 105979 max 105979 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 423916
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Ave neighs/atom = 441.579
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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: 0:00:08
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