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 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 2 by 2 MPI processor grid reading atoms ... 105 atoms read_data CPU = 0.001 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/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) = 10.78 | 11.56 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10197.932 0 -10197.932 38.347492 100 47.47852 -10176.425 0 -10161.706 632.97359 200 166.95287 -10181.513 0 -10129.757 -27.146803 300 142.53582 -10148.039 0 -10103.852 5120.6397 400 322.68523 -10178.868 0 -10078.834 2342.7187 500 193.81484 -10117.984 0 -10057.901 8412.4559 600 300.27165 -10134.473 0 -10041.388 -2801.9143 700 272.63408 -10110.146 0 -10025.629 10749.2 800 339.99669 -10114.123 0 -10008.723 5123.2489 900 231.65632 -10068.587 0 -9996.7729 5306.0392 1000 329.93324 -10088.777 0 -9986.4967 3190.4707 1100 376.60924 -10092.398 0 -9975.6478 2920.8475 1200 361.98231 -10076.598 0 -9964.3816 3612.0573 1300 358.6599 -10069.366 0 -9958.1803 4341.9871 1400 470.14856 -10098.552 0 -9952.8036 -146.9069 1500 509.6454 -10106.577 0 -9948.5847 2355.4022 1600 417.9276 -10075.284 0 -9945.7249 1749.565 1700 453.25817 -10084.343 0 -9943.8306 -570.48011 1800 472.9517 -10087.84 0 -9941.2226 1532.6424 1900 507.14171 -10096.428 0 -9939.212 -404.84948 2000 443.62843 -10076.86 0 -9939.3329 -132.17302 2100 485.441 -10088.414 0 -9937.925 -609.75758 2200 507.23914 -10095.067 0 -9937.8209 1288.5372 2300 499.64956 -10090.665 0 -9935.7719 149.06622 2400 457.97848 -10078.107 0 -9936.1317 2065.2075 2500 510.58254 -10093.537 0 -9935.2543 -559.75965 2600 440.97503 -10070.865 0 -9934.1605 1164.1078 2700 500.4945 -10088.165 0 -9933.0096 1051.9016 2800 485.77814 -10083.543 0 -9932.9498 294.64404 2900 487.73983 -10082.939 0 -9931.7373 2208.263 3000 504.69717 -10089.803 0 -9933.3447 1723.6386 Loop time of 2.81192 on 4 procs for 3000 steps with 105 atoms Performance: 23.045 ns/day, 1.041 hours/ns, 1066.887 timesteps/s, 112.023 katom-step/s 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0513 | 2.1567 | 2.2232 | 4.3 | 76.70 Neigh | 0.072125 | 0.087048 | 0.10214 | 3.7 | 3.10 Comm | 0.086792 | 0.15326 | 0.25749 | 16.2 | 5.45 Output | 0.00058533 | 0.00064027 | 0.00080207 | 0.0 | 0.02 Modify | 0.39587 | 0.41124 | 0.42647 | 1.7 | 14.62 Other | | 0.003062 | | | 0.11 Nlocal: 26.25 ave 46 max 8 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 399.5 ave 512 max 288 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 1011.25 ave 1819 max 420 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 4045 Ave neighs/atom = 38.52381 Neighbor list builds = 300 Dangerous builds not checked Total wall time: 0:00:02