forked from lijiext/lammps
94 lines
3.7 KiB
Groff
94 lines
3.7 KiB
Groff
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LAMMPS (16 Mar 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
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using 1 OpenMP thread(s) per MPI task
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# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
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units real
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atom_style charge
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read_data data.reax
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orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
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2 by 2 by 1 MPI processor grid
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reading atoms ...
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58 atoms
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replicate 7 8 10
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orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
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1 by 2 by 2 MPI processor grid
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32480 atoms
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Time spent = 0.000803709 secs
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velocity all create 300.0 9999
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pair_style reax/c NULL
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pair_coeff * * ffield.reax C H O N
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timestep 0.1
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fix 1 all nve
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fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
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thermo 10
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thermo_style custom step temp ke pe pxx pyy pzz etotal
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run 100
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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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 = 12 13 12
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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) = 647 | 647 | 647 Mbytes
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Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
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0 300 29044.119 -3232140.8 22804.879 -29365.593 6302.5638 -3203096.6
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10 299.37479 28983.59 -3232075.2 21746.773 -23987.409 7610.2911 -3203091.6
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20 295.58552 28616.737 -3231710.1 18178.576 -10871.874 10603.421 -3203093.3
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30 289.48843 28026.455 -3231123.3 12146.158 4985.3436 13364.461 -3203096.8
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40 282.66409 27365.764 -3230467.5 4284.5077 18133.151 14133.949 -3203101.7
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50 274.97008 26620.879 -3229730.3 -3718.536 25520.328 12552.195 -3203109.5
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60 266.11301 25763.393 -3228883.7 -9271.0381 27307.591 9753.5339 -3203120.4
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70 259.32631 25106.348 -3228237.1 -11150.314 24238.962 6578.8636 -3203130.8
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80 260.33966 25204.453 -3228344.1 -9575.5709 16738.467 3455.2525 -3203139.7
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90 269.90213 26130.231 -3229275.5 -5906.0456 5246.2122 467.43473 -3203145.2
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100 280.76727 27182.127 -3230330.6 -1363.1733 -8132.8726 -1689.3275 -3203148.4
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Loop time of 128.275 on 4 procs for 100 steps with 32480 atoms
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Performance: 0.007 ns/day, 3563.196 hours/ns, 0.780 timesteps/s
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99.0% 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 | 92.314 | 97.932 | 103.53 | 44.1 | 76.34
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.039458 | 5.6409 | 11.263 | 184.0 | 4.40
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Output | 0.00086117 | 0.0010868 | 0.0016167 | 0.9 | 0.00
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Modify | 24.687 | 24.688 | 24.69 | 0.0 | 19.25
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Other | | 0.01323 | | | 0.01
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Nlocal: 8120 ave 8120 max 8120 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 21992 ave 21992 max 21992 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 3.48274e+06 ave 3.48274e+06 max 3.48274e+06 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 13930976
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Ave neighs/atom = 428.909
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Neighbor list builds = 0
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:02:10
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