LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified) using 1 OpenMP thread(s) per MPI task # REAX potential for high energy CHON systems # ..... units real atom_style charge read_data data.RDX Reading data file ... orthogonal box = (0 0 0) to (25 25 25) 1 by 1 by 1 MPI processor grid reading atoms ... 105 atoms read_data CPU = 0.012 seconds pair_style reaxff lmp_control pair_coeff * * ffield.reax.rdx H C O N Reading potential file ffield.reax.rdx with DATE: 2010-02-19 neighbor 2 bin neigh_modify every 10 delay 0 check no fix 1 all nve fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq fix 3 all temp/berendsen 500.0 500.0 100.0 timestep 0.25 thermo 100 #dump 1 all atom 30 dump.reax.rdx run 3000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, number = {4--5}, pages = {245--259} } - fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, pages = {245--259} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 10 steps, delay = 0 steps, check = no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/ghost/newtoff stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10197.932 0 -10197.932 38.347492 100 47.478574 -10176.425 0 -10161.706 632.99863 200 166.95277 -10181.513 0 -10129.757 -27.107717 300 142.53594 -10148.039 0 -10103.853 5120.6794 400 322.68495 -10178.868 0 -10078.834 2342.89 500 193.81476 -10117.984 0 -10057.901 8412.5289 600 300.27155 -10134.473 0 -10041.388 -2801.8661 700 272.63426 -10110.146 0 -10025.629 10749.023 800 339.99867 -10114.124 0 -10008.723 5122.9966 900 231.65547 -10068.587 0 -9996.7728 5306.059 1000 329.92918 -10088.776 0 -9986.4964 3190.1697 1100 376.60905 -10092.398 0 -9975.6476 2921.9605 1200 361.98746 -10076.599 0 -9964.3813 3612.0455 1300 358.65631 -10069.365 0 -9958.1802 4339.8435 1400 470.15262 -10098.553 0 -9952.8035 -146.0811 1500 509.62274 -10106.57 0 -9948.5844 2356.8592 1600 417.89364 -10075.274 0 -9945.7249 1760.5655 1700 453.21317 -10084.329 0 -9943.8306 -570.32375 1800 472.92112 -10087.83 0 -9941.2221 1550.3495 1900 507.18794 -10096.441 0 -9939.2102 -460.65809 2000 443.55347 -10076.832 0 -9939.3281 -145.14295 2100 485.44451 -10088.451 0 -9937.9611 -614.40787 2200 507.52411 -10095.157 0 -9937.8226 1308.3869 2300 496.44961 -10089.637 0 -9935.7354 206.44147 2400 457.99343 -10078.114 0 -9936.1344 810.80538 2500 507.88115 -10092.692 0 -9935.2463 -464.87873 2600 437.84198 -10069.789 0 -9934.0561 1323.4191 2700 503.09017 -10088.945 0 -9932.9853 1133.3561 2800 481.73908 -10082.193 0 -9932.852 -27.838881 2900 487.56555 -10082.752 0 -9931.6045 1772.2131 3000 510.30601 -10091.368 0 -9933.1706 1273.0501 Loop time of 3.73297 on 1 procs for 3000 steps with 105 atoms Performance: 17.359 ns/day, 1.383 hours/ns, 803.649 timesteps/s, 84.383 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.323 | 3.323 | 3.323 | 0.0 | 89.02 Neigh | 0.098934 | 0.098934 | 0.098934 | 0.0 | 2.65 Comm | 0.0060071 | 0.0060071 | 0.0060071 | 0.0 | 0.16 Output | 0.00048946 | 0.00048946 | 0.00048946 | 0.0 | 0.01 Modify | 0.30295 | 0.30295 | 0.30295 | 0.0 | 8.12 Other | | 0.001559 | | | 0.04 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 645 ave 645 max 645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3065 ave 3065 max 3065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3065 Ave neighs/atom = 29.190476 Neighbor list builds = 300 Dangerous builds not checked Total wall time: 0:00:03