140 lines
6.2 KiB
Groff
140 lines
6.2 KiB
Groff
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
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using 1 OpenMP thread(s) per MPI task
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# REAX potential for high energy CHON systems
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# .....
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units real
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atom_style charge
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read_data data.RDX
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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 = 0.012 seconds
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pair_style reaxff lmp_control
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pair_coeff * * ffield.reax.rdx H C O N
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Reading potential file ffield.reax.rdx with DATE: 2010-02-19
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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.rdx
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run 3000
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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/ghost/newtoff
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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) = 16.3 | 16.3 | 16.3 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10197.932 0 -10197.932 38.347492
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100 47.478574 -10176.425 0 -10161.706 632.99863
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200 166.95277 -10181.513 0 -10129.757 -27.107717
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300 142.53594 -10148.039 0 -10103.853 5120.6794
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400 322.68495 -10178.868 0 -10078.834 2342.89
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500 193.81476 -10117.984 0 -10057.901 8412.5289
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600 300.27155 -10134.473 0 -10041.388 -2801.8661
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700 272.63426 -10110.146 0 -10025.629 10749.023
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800 339.99867 -10114.124 0 -10008.723 5122.9966
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900 231.65547 -10068.587 0 -9996.7728 5306.059
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1000 329.92918 -10088.776 0 -9986.4964 3190.1697
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1100 376.60905 -10092.398 0 -9975.6476 2921.9605
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1200 361.98746 -10076.599 0 -9964.3813 3612.0455
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1300 358.65631 -10069.365 0 -9958.1802 4339.8435
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1400 470.15262 -10098.553 0 -9952.8035 -146.0811
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1500 509.62274 -10106.57 0 -9948.5844 2356.8592
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1600 417.89364 -10075.274 0 -9945.7249 1760.5655
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1700 453.21317 -10084.329 0 -9943.8306 -570.32375
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1800 472.92112 -10087.83 0 -9941.2221 1550.3495
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1900 507.18794 -10096.441 0 -9939.2102 -460.65809
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2000 443.55347 -10076.832 0 -9939.3281 -145.14295
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2100 485.44451 -10088.451 0 -9937.9611 -614.40787
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2200 507.52411 -10095.157 0 -9937.8226 1308.3869
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2300 496.44961 -10089.637 0 -9935.7354 206.44147
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2400 457.99343 -10078.114 0 -9936.1344 810.80538
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2500 507.88115 -10092.692 0 -9935.2463 -464.87873
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2600 437.84198 -10069.789 0 -9934.0561 1323.4191
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2700 503.09017 -10088.945 0 -9932.9853 1133.3561
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2800 481.73908 -10082.193 0 -9932.852 -27.838881
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2900 487.56555 -10082.752 0 -9931.6045 1772.2131
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3000 510.30601 -10091.368 0 -9933.1706 1273.0501
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Loop time of 3.73297 on 1 procs for 3000 steps with 105 atoms
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Performance: 17.359 ns/day, 1.383 hours/ns, 803.649 timesteps/s, 84.383 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 | 3.323 | 3.323 | 3.323 | 0.0 | 89.02
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Neigh | 0.098934 | 0.098934 | 0.098934 | 0.0 | 2.65
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Comm | 0.0060071 | 0.0060071 | 0.0060071 | 0.0 | 0.16
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Output | 0.00048946 | 0.00048946 | 0.00048946 | 0.0 | 0.01
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Modify | 0.30295 | 0.30295 | 0.30295 | 0.0 | 8.12
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Other | | 0.001559 | | | 0.04
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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: 645 ave 645 max 645 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3065 ave 3065 max 3065 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3065
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Ave neighs/atom = 29.190476
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Neighbor list builds = 300
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Dangerous builds not checked
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Total wall time: 0:00:03
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