133 lines
5.3 KiB
Groff
133 lines
5.3 KiB
Groff
LAMMPS (21 Nov 2023)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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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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Reading data file ...
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orthogonal box = (0 0 0) to (26.15618 21.54252 24.00246)
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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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read_data CPU = 0.002 seconds
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pair_style reaxff 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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thermo 5
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#dump 1 all atom 30 dump.reax.auo
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run 100
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- pair reaxff command: doi:10.1016/j.parco.2011.08.005
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@Article{Aktulga12,
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author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
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title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
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journal = {Parallel Computing},
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year = 2012,
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volume = 38,
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number = {4--5},
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pages = {245--259}
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}
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- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
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@Article{Aktulga12,
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author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
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title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
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journal = {Parallel Computing},
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year = 2012,
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volume = 38,
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pages = {245--259}
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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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 reaxff, 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: full/ghost/bin/3d
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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
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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) = 71.65 | 71.65 | 71.65 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -72201.743 0 -72201.743 -166.19214
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5 6.5398578 -72202.679 0 -72183.984 71.651708
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10 13.280883 -72204.445 0 -72166.481 515.29601
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15 19.951639 -72206.24 0 -72149.206 886.53083
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20 26.441291 -72207.78 0 -72132.195 1550.0745
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25 32.580153 -72208.5 0 -72115.366 2309.9393
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30 38.264928 -72208.14 0 -72098.756 3148.6036
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35 43.432999 -72206.523 0 -72082.365 3853.6963
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40 48.028158 -72203.472 0 -72066.179 4830.1407
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45 52.019436 -72198.85 0 -72050.147 5881.1916
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50 55.407331 -72192.638 0 -72034.251 6996.6661
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55 58.218406 -72184.89 0 -72018.467 8191.9075
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60 60.499115 -72175.716 0 -72002.774 9470.4845
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65 62.309058 -72165.271 0 -71987.154 10831.926
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70 63.728581 -72153.75 0 -71971.575 12269.823
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75 64.847544 -72141.431 0 -71956.058 13791.586
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80 65.755816 -72128.549 0 -71940.579 15396.822
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85 66.547694 -72115.363 0 -71925.13 17100.27
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90 67.309401 -72102.119 0 -71909.708 18888.633
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95 68.120175 -72089.042 0 -71894.314 20757.565
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100 69.043333 -72076.31 0 -71878.943 22701.953
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Loop time of 2.52972 on 4 procs for 100 steps with 960 atoms
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Performance: 0.854 ns/day, 28.108 hours/ns, 39.530 timesteps/s, 37.949 katom-step/s
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99.5% 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 | 1.9911 | 2.0015 | 2.0084 | 0.5 | 79.12
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Neigh | 0.16044 | 0.16105 | 0.16228 | 0.2 | 6.37
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Comm | 0.018211 | 0.025417 | 0.03612 | 4.2 | 1.00
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Output | 0.00039837 | 0.00043613 | 0.00054664 | 0.0 | 0.02
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Modify | 0.34008 | 0.34101 | 0.34154 | 0.1 | 13.48
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Other | | 0.0003489 | | | 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 = 441.57917
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Neighbor list builds = 10
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Dangerous builds not checked
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Total wall time: 0:00:02
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