LAMMPS (21 Nov 2023) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # REAX potential for CHO system # ..... units real atom_style charge read_data data.CHO 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 = 0.001 seconds pair_style reaxff lmp_control pair_coeff * * ffield.reax.cho H C O Reading potential file ffield.reax.cho with DATE: 2011-02-18 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.cho 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/newtoff/ghost 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) = 16.04 | 16.04 | 16.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10226.557 0 -10226.557 -106.09742 100 54.051992 -10207.393 0 -10190.636 -291.38729 200 134.81151 -10200.411 0 -10158.619 -1637.1719 300 140.9118 -10177.136 0 -10133.452 -1668.5701 400 254.70109 -10189.927 0 -10110.969 -2522.3829 500 228.22383 -10162.396 0 -10091.646 404.00518 600 393.48635 -10197.284 0 -10075.301 394.0729 700 305.82675 -10156.708 0 -10061.9 362.69731 800 375.9566 -10170.288 0 -10053.74 -664.01093 900 361.59639 -10155.849 0 -10043.752 458.54613 1000 445.46183 -10176.602 0 -10038.507 251.38181 1100 475.46673 -10180.119 0 -10032.723 839.6649 1200 406.78262 -10155.498 0 -10029.394 62.559824 1300 461.0773 -10167.129 0 -10024.193 266.27742 1400 408.15446 -10148.62 0 -10022.091 -1187.1776 1500 514.43707 -10178.34 0 -10018.863 -616.2329 1600 432.19202 -10151.16 0 -10017.179 -677.67834 1700 521.01474 -10175.583 0 -10014.066 97.420991 1800 409.79407 -10138.825 0 -10011.787 1883.8131 1900 481.84667 -10160.146 0 -10010.772 1059.6448 2000 423.61284 -10138.538 0 -10007.216 -434.24008 2100 521.01756 -10169.192 0 -10007.674 376.95207 2200 477.03314 -10153.033 0 -10005.151 -114.09514 2300 477.80526 -10153.294 0 -10005.172 869.97281 2400 471.49741 -10149.165 0 -10002.999 689.65295 2500 482.38958 -10152.956 0 -10003.413 352.08649 2600 505.57503 -10159.507 0 -10002.777 -812.75272 2700 498.41415 -10156.448 0 -10001.937 -458.03311 2800 534.65278 -10166.893 0 -10001.149 169.20767 2900 432.93717 -10134.759 0 -10000.546 -184.75627 3000 548.46832 -10170.375 0 -10000.347 41.765546 Loop time of 3.49376 on 1 procs for 3000 steps with 105 atoms Performance: 18.547 ns/day, 1.294 hours/ns, 858.673 timesteps/s, 90.161 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8082 | 2.8082 | 2.8082 | 0.0 | 80.38 Neigh | 0.15477 | 0.15477 | 0.15477 | 0.0 | 4.43 Comm | 0.0097478 | 0.0097478 | 0.0097478 | 0.0 | 0.28 Output | 0.00081006 | 0.00081006 | 0.00081006 | 0.0 | 0.02 Modify | 0.51773 | 0.51773 | 0.51773 | 0.0 | 14.82 Other | | 0.002538 | | | 0.07 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4237 ave 4237 max 4237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4237 Ave neighs/atom = 40.352381 Neighbor list builds = 300 Dangerous builds not checked Total wall time: 0:00:03