LAMMPS (2 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # ReaxFF potential for TATB system units real atom_style charge read_data data.tatb Reading data file ... triclinic box = (0.0000000 0.0000000 0.0000000) to (13.624000 17.114915 15.182639) with tilt (-5.7531563 -6.3254660 7.4257288) 1 by 2 by 2 MPI processor grid reading atoms ... 384 atoms read_data CPU = 0.004 seconds pair_style reaxff control.reax_c.tatb WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97) WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113) WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97) WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97) pair_coeff * * ffield.reax C H O N Reading potential file ffield.reax with DATE: 2010-02-19 compute reax all pair reaxff variable eb equal c_reax[1] variable ea equal c_reax[2] variable elp equal c_reax[3] variable emol equal c_reax[4] variable ev equal c_reax[5] variable epen equal c_reax[6] variable ecoa equal c_reax[7] variable ehb equal c_reax[8] variable et equal c_reax[9] variable eco equal c_reax[10] variable ew equal c_reax[11] variable ep equal c_reax[12] variable efi equal c_reax[13] variable eqeq equal c_reax[14] neighbor 2.5 bin neigh_modify delay 0 every 5 check no fix 1 all nve fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff fix 4 all reaxff/bonds 5 bonds.reaxff variable nqeq equal f_2 thermo 5 thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq timestep 0.0625 #dump 1 all custom 100 dump.reaxff.tatb id type q x y z #dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 #dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 fix 3 all reaxff/species 1 5 5 species.tatb run 25 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: @Article{Aktulga12, author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama}, title = {Parallel reactive molecular dynamics: Numerical 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 5 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 binsize = 6.25, bins = 5 4 3 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/shielded, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 94.50 | 94.50 | 94.50 Mbytes Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq 0 0 -44760.998 -44760.998 7827.7865 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0278 31 5 0.61603964 -44761.698 -44760.994 8934.6344 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 9 10 2.3525559 -44763.227 -44760.541 12288.611 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9712 0 6381.7089 11 15 4.9013319 -44766.36 -44760.764 17716.965 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2514 0 6370.4176 9 20 7.8294706 -44769.686 -44760.747 25205.511 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5196 0 6355.2708 7 25 10.69792 -44772.904 -44760.691 34232.831 -61069.308 490.25885 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.353 0 6336.8339 11 Loop time of 2.66226 on 4 procs for 25 steps with 384 atoms Performance: 0.051 ns/day, 473.290 hours/ns, 9.391 timesteps/s 96.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7311 | 1.7619 | 1.794 | 2.0 | 66.18 Neigh | 0.46483 | 0.46901 | 0.47348 | 0.5 | 17.62 Comm | 0.039253 | 0.073989 | 0.10705 | 10.7 | 2.78 Output | 0.0012206 | 0.0080282 | 0.010299 | 4.4 | 0.30 Modify | 0.34359 | 0.3488 | 0.36264 | 1.4 | 13.10 Other | | 0.0005529 | | | 0.02 Nlocal: 96.0000 ave 96 max 96 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 5118.00 ave 5118 max 5118 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 79754.0 ave 79754 max 79754 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 84076.0 ave 84076 max 84076 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336304 Ave neighs/atom = 875.79167 Neighbor list builds = 5 Dangerous builds not checked Total wall time: 0:00:03