123 lines
4.6 KiB
Groff
123 lines
4.6 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 ZnOH2 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.ZnOH2
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Reading data file ...
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orthogonal box = (0 0 0) to (25 25 25)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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105 atoms
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read_data CPU = 0.000 seconds
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pair_style reaxff lmp_control
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pair_coeff * * ffield.reax.ZnOH H O Zn
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Reading potential file ffield.reax.ZnOH with DATE: 2011-02-18
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WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:289)
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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 100
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#dump 1 all atom 30 dump.reax.znoh
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run 1000
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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 5 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) = 15.8 | 15.8 | 15.8 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -7900.2668 0 -7900.2668 60.076093
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100 89.745108 -7892.7937 0 -7864.9724 -359.37879
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200 151.73431 -7883.2823 0 -7836.244 118.04838
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300 223.74392 -7881.6513 0 -7812.2898 -97.069674
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400 293.70909 -7883.7754 0 -7792.7243 -384.10332
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500 301.22843 -7869.313 0 -7775.9309 76.604433
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600 317.45476 -7860.4665 0 -7762.0541 40.95095
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700 335.70939 -7853.865 0 -7749.7937 -173.3119
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800 380.48725 -7857.8679 0 -7739.9152 -139.88773
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900 502.93129 -7891.7095 0 -7735.7987 488.40109
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1000 510.36735 -7894.0653 0 -7735.8493 -222.85193
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Loop time of 0.583996 on 1 procs for 1000 steps with 105 atoms
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Performance: 36.987 ns/day, 0.649 hours/ns, 1712.342 timesteps/s, 179.796 katom-step/s
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99.6% 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 | 0.41526 | 0.41526 | 0.41526 | 0.0 | 71.11
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Neigh | 0.058908 | 0.058908 | 0.058908 | 0.0 | 10.09
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Comm | 0.0028308 | 0.0028308 | 0.0028308 | 0.0 | 0.48
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Output | 0.00021295 | 0.00021295 | 0.00021295 | 0.0 | 0.04
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Modify | 0.1061 | 0.1061 | 0.1061 | 0.0 | 18.17
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Other | | 0.0006844 | | | 0.12
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Nlocal: 105 ave 105 max 105 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 640 ave 640 max 640 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3934 ave 3934 max 3934 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3934
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Ave neighs/atom = 37.466667
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Neighbor list builds = 100
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Dangerous builds not checked
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Total wall time: 0:00:00
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