LAMMPS (5 Oct 2016) # ReaxFF potential for TATB system units real atom_style charge read_data data.tatb triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) 1 by 2 by 2 MPI processor grid reading atoms ... 384 atoms # reax args: hbcut hbnewflag tripflag precision pair_style reax 6.0 1 1 1.0e-6 WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49) pair_coeff * * ffield.reax 1 2 3 4 compute reax all pair reax 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 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 timestep 0.0625 #dump 1 all custom 100 dump.reax.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 2 all reax/bonds 25 bonds.reax.tatb run 25 Neighbor list info ... 1 neighbor list requests 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 Memory usage per processor = 4.03843 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 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 5 0.63682726 -44767.816 -44767.089 8391.165 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3995 0 6388.86 10 2.4306905 -44769.408 -44766.633 11717.247 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.0965 0 6381.8216 15 5.0590422 -44772.626 -44766.85 17124.943 -61103.34 489.2801 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3383 0 6370.4973 20 8.0678512 -44775.934 -44766.723 24620.531 -61088.791 490.42349 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39804 -654.26837 18815.312 -8703.4033 0 6355.1921 25 10.97553 -44777.231 -44764.701 34381.242 -61068.889 490.53154 4.7164093 0 1566.5715 20.169755 -251.23111 -1582.8552 253.88696 -653.46042 18790.855 -8683.8451 0 6336.3185 Loop time of 3.27945 on 4 procs for 25 steps with 384 atoms Performance: 0.041 ns/day, 583.013 hours/ns, 7.623 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0329 | 3.1456 | 3.2612 | 5.2 | 95.92 Neigh | 0.011087 | 0.011261 | 0.011608 | 0.2 | 0.34 Comm | 0.0057111 | 0.12121 | 0.23398 | 26.2 | 3.70 Output | 0.00039172 | 0.0005855 | 0.00080633 | 0.6 | 0.02 Modify | 0.00035787 | 0.00059456 | 0.00082469 | 0.7 | 0.02 Other | | 0.0002265 | | | 0.01 Nlocal: 96 ave 96 max 96 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 5118 ave 5118 max 5118 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 79754 ave 79754 max 79754 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319016 Ave neighs/atom = 830.771 Neighbor list builds = 5 Dangerous builds not checked Total wall time: 0:00:03