LAMMPS (5 Oct 2016) # ReaxFF potential for RDX system units real atom_style charge read_data data.rdx orthogonal box = (35 35 35) to (48 48 48) 1 by 1 by 1 MPI processor grid reading atoms ... 21 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 every 10 delay 0 check no fix 1 all nve thermo 10 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 1.0 #dump 1 all custom 10 dump.reax.rdx id type q xs ys zs #dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 #dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 run 100 Neighbor list info ... 1 neighbor list requests update every 10 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 = 3 3 3 Memory usage per processor = 2.95105 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 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79971 0 168.88435 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070522 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17724 0 107.5115 20 516.83079 -1941.677 -1910.8655 -12525.41 -2801.8626 7.4107974 0.073134188 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574158 30 467.2641 -1940.978 -1913.1215 -35957.487 -2755.021 -6.9179959 0.049322439 0 78.853175 0.13604392 -51.653634 0 19.862872 -9.7098575 853.79334 -151.232 0 80.861768 40 647.45541 -1951.1994 -1912.6006 -5883.7147 -2798.3556 17.334807 0.15102863 0 63.23512 0.18070931 -54.598962 0 17.325008 -12.052277 883.01667 -164.21335 0 96.777422 50 716.38057 -1949.4749 -1906.767 5473.2085 -2800.931 9.2056917 0.15413274 0 85.371449 3.2986106 -78.253597 0 34.861773 -8.5531236 882.01435 -193.85275 0 117.2096 60 1175.2707 -1975.9611 -1905.8959 -1939.4971 -2726.5816 -11.651982 0.24296788 0 48.320663 7.1799636 -75.363641 0 16.520132 -4.8869463 844.754 -194.23296 0 119.73837 70 1156.7 -1975.3486 -1906.3905 24628.344 -2880.5223 25.652478 0.26894312 0 83.724884 7.1049303 -68.700942 0 24.750744 -8.6338218 911.20067 -183.4058 0 113.21158 80 840.23687 -1955.4768 -1905.3851 -17731.383 -2755.7295 -8.0168306 0.13867962 0 86.14748 2.2387306 -76.945841 0 23.595858 -7.2609645 853.6346 -167.88289 0 94.603895 90 365.79169 -1926.406 -1904.5989 898.37155 -2842.183 47.368211 0.23109 0 92.288131 0.38031313 -61.361483 0 18.476377 -12.255472 900.24202 -186.48056 0 116.88831 100 801.32078 -1953.4177 -1905.646 -2417.5518 -2802.7244 4.6676973 0.18046558 0 76.730114 5.4177372 -77.102556 0 24.997234 -7.7554179 898.67306 -196.8912 0 120.38952 Loop time of 0.512828 on 1 procs for 100 steps with 21 atoms Performance: 16.848 ns/day, 1.425 hours/ns, 194.997 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51126 | 0.51126 | 0.51126 | 0.0 | 99.69 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.14 Comm | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.05 Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Other | | 0.000108 | | | 0.02 Nlocal: 21 ave 21 max 21 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1106 ave 1106 max 1106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1106 Ave neighs/atom = 52.6667 Neighbor list builds = 10 Dangerous builds not checked Total wall time: 0:00:00