97 lines
3.9 KiB
Groff
97 lines
3.9 KiB
Groff
LAMMPS (9 Oct 2020)
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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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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4910650 9.4910650 6.9912300)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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58 atoms
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read_data CPU = 0.000 seconds
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replicate 7 8 10
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Replicating atoms ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (66.437455 75.928520 69.912300)
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1 by 1 by 1 MPI processor grid
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32480 atoms
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replicate CPU = 0.002 seconds
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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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WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315)
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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) = 1727.0 | 1727.0 | 1727.0 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 21746.783 -23987.396 7610.3039 -3203091.6
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20 295.58549 28616.733 -3231710.1 18178.443 -10872.027 10603.19 -3203093.3
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30 289.48845 28026.456 -3231123.3 12146.101 4985.2572 13364.258 -3203096.8
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40 282.66408 27365.763 -3230467.5 4284.1187 18132.512 14133.51 -3203101.7
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50 274.97007 26620.878 -3229730.4 -3718.933 25520.016 12551.903 -3203109.5
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60 266.11301 25763.393 -3228883.8 -9271.3498 27307.451 9753.2362 -3203120.4
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70 259.32635 25106.351 -3228237.2 -11150.623 24238.509 6578.531 -3203130.8
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80 260.33969 25204.456 -3228344.2 -9576.4144 16737.758 3454.6426 -3203139.7
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90 269.9021 26130.229 -3229275.5 -5905.8652 5246.3236 467.53439 -3203145.2
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100 280.76723 27182.123 -3230330.6 -1363.6002 -8133.2093 -1689.6535 -3203148.5
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Loop time of 213.234 on 1 procs for 100 steps with 32480 atoms
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Performance: 0.004 ns/day, 5923.154 hours/ns, 0.469 timesteps/s
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99.9% CPU use with 1 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 | 157 | 157 | 157 | 0.0 | 73.63
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 0.01
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Output | 0.0022025 | 0.0022025 | 0.0022025 | 0.0 | 0.00
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Modify | 56.19 | 56.19 | 56.19 | 0.0 | 26.35
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Other | | 0.01211 | | | 0.01
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Nlocal: 32480.0 ave 32480 max 32480 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 45128.0 ave 45128 max 45128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 12778082
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Ave neighs/atom = 393.41385
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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: 0:03:37
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