LAMMPS (15 Feb 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 2 by 2 MPI processor grid reading atoms ... 21 atoms # reax args: hbcut hbnewflag tripflag precision pair_style reax 6.0 1 1 1.0e-6 WARNING: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c (../pair_reax.cpp:48) 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 = 3.0718 Mbytes Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi 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 -244.79972 0 168.8843 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17725 0 107.51148 20 516.8308 -1941.677 -1910.8655 -12525.411 -2801.8626 7.4107973 0.07313419 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574155 30 467.26411 -1940.978 -1913.1215 -35957.487 -2755.021 -6.9179966 0.049322437 0 78.853175 0.13604391 -51.653634 0 19.862872 -9.7098574 853.79333 -151.232 0 80.861765 40 647.45584 -1951.1994 -1912.6006 -5883.7102 -2798.3557 17.334812 0.15102857 0 63.235124 0.18070914 -54.598951 0 17.325006 -12.052278 883.01674 -164.21335 0 96.777418 50 716.38108 -1949.4679 -1906.76 5473.1803 -2800.9311 9.2057064 0.15413272 0 85.371443 3.2986124 -78.253597 0 34.861778 -8.5531235 882.01441 -193.85213 0 117.21596 60 1175.2703 -1975.9632 -1905.898 -1939.6676 -2726.5815 -11.652032 0.24296779 0 48.320636 7.1799647 -75.363643 0 16.520124 -4.8869416 844.75396 -194.25563 0 119.75889 70 1156.7016 -1975.3469 -1906.3887 24628.125 -2880.5225 25.65252 0.26894309 0 83.724869 7.1048931 -68.700978 0 24.750754 -8.6338341 911.20067 -183.41947 0 113.22722 80 840.3323 -1955.4867 -1905.3893 -17732.956 -2755.7336 -8.0168615 0.13869303 0 86.143454 2.2388975 -76.946365 0 23.594977 -7.2608903 853.63682 -167.88599 0 94.604168 90 365.75853 -1926.4192 -1904.6141 902.29004 -2842.1715 47.360077 0.23110905 0 92.28805 0.38040356 -61.364192 0 18.473252 -12.253964 900.23128 -186.47889 0 116.88518 100 801.64661 -1953.4392 -1905.6481 -2464.5533 -2802.6922 4.6510183 0.18048786 0 76.715675 5.41849 -77.102069 0 24.987058 -7.7531389 898.65974 -196.87724 0 120.37303 Loop time of 0.433318 on 4 procs for 100 steps with 21 atoms Performance: 19.939 ns/day, 1.204 hours/ns, 230.777 timesteps/s 97.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16821 | 0.25684 | 0.42837 | 20.0 | 59.27 Neigh | 4.0293e-05 | 0.00022489 | 0.00054836 | 1.3 | 0.05 Comm | 0.0036013 | 0.17559 | 0.26447 | 24.3 | 40.52 Output | 0.00044513 | 0.00048918 | 0.00056028 | 0.2 | 0.11 Modify | 3.4571e-05 | 6.1274e-05 | 8.2731e-05 | 0.2 | 0.01 Other | | 0.0001184 | | | 0.03 Nlocal: 5.25 ave 15 max 0 min Histogram: 1 0 2 0 0 0 0 0 0 1 Nghost: 355.5 ave 432 max 282 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 301.25 ave 827 max 0 min Histogram: 1 0 2 0 0 0 0 0 0 1 Total # of neighbors = 1205 Ave neighs/atom = 57.381 Neighbor list builds = 10 Dangerous builds not checked Total wall time: 0:00:00