LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.87874 3.87874 3.87874 Created orthogonal box = (0 0 0) to (38.7874 38.7874 38.7874) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000360966 secs Initial system volume: 58354.2055928296 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15449.547 -15449.547 -15601.08 -15601.08 293.15 293.15 58354.206 58354.206 2773.7476 2773.7476 1000 -15280.326 -15280.326 -15436.763 -15436.763 302.63918 302.63918 59380.804 59380.804 291.29876 291.29876 Loop time of 82.3412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.873 hours/ns, 12.145 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.726 | 81.726 | 81.726 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37574 | 0.37574 | 0.37574 | 0.0 | 0.46 Other | | 0.08011 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15280.326 -15280.326 -15436.763 -15436.763 302.63918 302.63918 59380.804 59380.804 291.29876 291.29876 2000 -15299.414 -15299.414 -15446.514 -15446.514 284.57539 284.57539 59338.533 59338.533 -321.37877 -321.37877 Loop time of 86.9719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.159 hours/ns, 11.498 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.451 | 86.451 | 86.451 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.38222 | 0.38222 | 0.38222 | 0.0 | 0.44 Other | | 0.01989 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536790 ave 536790 max 536790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536790 Ave neighs/atom = 134.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15299.414 -15299.414 -15446.514 -15446.514 284.57539 284.57539 59338.533 59338.533 -321.37877 -321.37877 3000 -15285.078 -15285.078 -15441.027 -15441.027 301.69455 301.69455 59338.179 59338.179 909.70011 909.70011 Loop time of 87.8357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.399 hours/ns, 11.385 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.131 | 87.131 | 87.131 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099209 | 0.099209 | 0.099209 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58567 | 0.58567 | 0.58567 | 0.0 | 0.67 Other | | 0.01978 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536808 ave 536808 max 536808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536808 Ave neighs/atom = 134.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15285.078 -15285.078 -15441.027 -15441.027 301.69455 301.69455 59338.179 59338.179 909.70011 909.70011 4000 -15297.483 -15297.483 -15445.42 -15445.42 286.19405 286.19405 59358.595 59358.595 -692.78137 -692.78137 Loop time of 81.1958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.554 hours/ns, 12.316 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.583 | 80.583 | 80.583 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09789 | 0.09789 | 0.09789 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.48181 | 0.48181 | 0.48181 | 0.0 | 0.59 Other | | 0.03253 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536818 ave 536818 max 536818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536818 Ave neighs/atom = 134.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15297.483 -15297.483 -15445.42 -15445.42 286.19405 286.19405 59358.595 59358.595 -692.78137 -692.78137 5000 -15290.942 -15290.942 -15442.57 -15442.57 293.334 293.334 59380.126 59380.126 -741.32832 -741.32832 Loop time of 79.4706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.075 hours/ns, 12.583 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.085 | 79.085 | 79.085 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049247 | 0.049247 | 0.049247 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29647 | 0.29647 | 0.29647 | 0.0 | 0.37 Other | | 0.04015 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536860 ave 536860 max 536860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536860 Ave neighs/atom = 134.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 296.383349194614, Press = 402.108835202567 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15290.942 -15290.942 -15442.57 -15442.57 293.334 293.334 59380.126 59380.126 -741.32832 -741.32832 6000 -15295.25 -15295.25 -15446.674 -15446.674 292.93973 292.93973 59328.184 59328.184 83.911146 83.911146 Loop time of 80.305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.307 hours/ns, 12.453 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.787 | 79.787 | 79.787 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11911 | 0.11911 | 0.11911 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31922 | 0.31922 | 0.31922 | 0.0 | 0.40 Other | | 0.07981 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5875 ave 5875 max 5875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536790 ave 536790 max 536790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536790 Ave neighs/atom = 134.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408700947695, Press = 19.080802453251 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15295.25 -15295.25 -15446.674 -15446.674 292.93973 292.93973 59328.184 59328.184 83.911146 83.911146 7000 -15289.991 -15289.991 -15443.265 -15443.265 296.52018 296.52018 59346.736 59346.736 176.15413 176.15413 Loop time of 83.1042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.085 hours/ns, 12.033 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.556 | 82.556 | 82.556 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07891 | 0.07891 | 0.07891 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40953 | 0.40953 | 0.40953 | 0.0 | 0.49 Other | | 0.05982 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536846 ave 536846 max 536846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536846 Ave neighs/atom = 134.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.17220425862, Press = 45.4310705623277 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15289.991 -15289.991 -15443.265 -15443.265 296.52018 296.52018 59346.736 59346.736 176.15413 176.15413 8000 -15294.973 -15294.973 -15446.694 -15446.694 293.51573 293.51573 59314.635 59314.635 487.8176 487.8176 Loop time of 82.4994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.916 hours/ns, 12.121 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.97 | 81.97 | 81.97 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059043 | 0.059043 | 0.059043 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43073 | 0.43073 | 0.43073 | 0.0 | 0.52 Other | | 0.03987 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536902 ave 536902 max 536902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536902 Ave neighs/atom = 134.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177501280968, Press = 5.83883798601803 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15294.973 -15294.973 -15446.694 -15446.694 293.51573 293.51573 59314.635 59314.635 487.8176 487.8176 9000 -15291.582 -15291.582 -15442.563 -15442.563 292.08391 292.08391 59352.892 59352.892 -20.883232 -20.883232 Loop time of 84.4794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.467 hours/ns, 11.837 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.861 | 83.861 | 83.861 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40888 | 0.40888 | 0.40888 | 0.0 | 0.48 Other | | 0.1 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536882 ave 536882 max 536882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536882 Ave neighs/atom = 134.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277388043676, Press = 4.9671469559585 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15291.582 -15291.582 -15442.563 -15442.563 292.08391 292.08391 59352.892 59352.892 -20.883232 -20.883232 10000 -15295.149 -15295.149 -15447.155 -15447.155 294.06578 294.06578 59375.859 59375.859 -1373.3419 -1373.3419 Loop time of 78.4558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.793 hours/ns, 12.746 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.987 | 77.987 | 77.987 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078993 | 0.078993 | 0.078993 | 0.0 | 0.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.35035 | 0.35035 | 0.35035 | 0.0 | 0.45 Other | | 0.03966 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5876 ave 5876 max 5876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536846 ave 536846 max 536846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536846 Ave neighs/atom = 134.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928795318213, Press = 5.99665272351686 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15295.149 -15295.149 -15447.155 -15447.155 294.06578 294.06578 59375.859 59375.859 -1373.3419 -1373.3419 11000 -15290.664 -15290.664 -15443.646 -15443.646 295.95548 295.95548 59389.537 59389.537 -1211.419 -1211.419 Loop time of 78.0692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.52 | 77.52 | 77.52 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37004 | 0.37004 | 0.37004 | 0.0 | 0.47 Other | | 0.05978 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536828 ave 536828 max 536828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536828 Ave neighs/atom = 134.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005672485818, Press = 10.6865240692192 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15290.664 -15290.664 -15443.646 -15443.646 295.95548 295.95548 59389.537 59389.537 -1211.419 -1211.419 12000 -15295.844 -15295.844 -15447.47 -15447.47 293.33122 293.33122 59271.856 59271.856 1590.4158 1590.4158 Loop time of 87.2432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.234 hours/ns, 11.462 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.755 | 86.755 | 86.755 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34881 | 0.34881 | 0.34881 | 0.0 | 0.40 Other | | 0.01988 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536792 ave 536792 max 536792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536792 Ave neighs/atom = 134.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968726299053, Press = 4.44791413415354 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15295.844 -15295.844 -15447.47 -15447.47 293.33122 293.33122 59271.856 59271.856 1590.4158 1590.4158 13000 -15289.543 -15289.543 -15441.637 -15441.637 294.23659 294.23659 59372.897 59372.897 -342.37876 -342.37876 Loop time of 94.6292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.913 ns/day, 26.286 hours/ns, 10.568 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.929 | 93.929 | 93.929 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54037 | 0.54037 | 0.54037 | 0.0 | 0.57 Other | | 0.03991 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536904 ave 536904 max 536904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536904 Ave neighs/atom = 134.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957467261029, Press = 0.551986137739965 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15289.543 -15289.543 -15441.637 -15441.637 294.23659 294.23659 59372.897 59372.897 -342.37876 -342.37876 14000 -15292.809 -15292.809 -15446.685 -15446.685 297.68286 297.68286 59312.634 59312.634 635.53955 635.53955 Loop time of 93.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.924 ns/day, 25.983 hours/ns, 10.691 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.022 | 93.022 | 93.022 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058944 | 0.058944 | 0.058944 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4394 | 0.4394 | 0.4394 | 0.0 | 0.47 Other | | 0.01991 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536830 ave 536830 max 536830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536830 Ave neighs/atom = 134.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.157086284188, Press = 2.30242892828589 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15292.809 -15292.809 -15446.685 -15446.685 297.68286 297.68286 59312.634 59312.634 635.53955 635.53955 15000 -15291.616 -15291.616 -15442.157 -15442.157 291.23204 291.23204 59390.133 59390.133 -1018.834 -1018.834 Loop time of 93.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.915 hours/ns, 10.719 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.747 | 92.747 | 92.747 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059172 | 0.059172 | 0.059172 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39041 | 0.39041 | 0.39041 | 0.0 | 0.42 Other | | 0.0975 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536874 ave 536874 max 536874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536874 Ave neighs/atom = 134.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032127526302, Press = 4.88713592091126 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15291.616 -15291.616 -15442.157 -15442.157 291.23204 291.23204 59390.133 59390.133 -1018.834 -1018.834 16000 -15296.296 -15296.296 -15447.676 -15447.676 292.85532 292.85532 59304.721 59304.721 606.8921 606.8921 Loop time of 93.1164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.866 hours/ns, 10.739 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.452 | 92.452 | 92.452 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17952 | 0.17952 | 0.17952 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46439 | 0.46439 | 0.46439 | 0.0 | 0.50 Other | | 0.02011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536810 ave 536810 max 536810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536810 Ave neighs/atom = 134.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.970384221721, Press = 0.808745499618569 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15296.296 -15296.296 -15447.676 -15447.676 292.85532 292.85532 59304.721 59304.721 606.8921 606.8921 17000 -15289.814 -15289.814 -15441.115 -15441.115 292.70227 292.70227 59416.723 59416.723 -1564.1419 -1564.1419 Loop time of 89.1979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.777 hours/ns, 11.211 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.529 | 88.529 | 88.529 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13122 | 0.13122 | 0.13122 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47574 | 0.47574 | 0.47574 | 0.0 | 0.53 Other | | 0.06149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536866 ave 536866 max 536866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536866 Ave neighs/atom = 134.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87639533272, Press = -1.73314505578969 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15289.814 -15289.814 -15441.115 -15441.115 292.70227 292.70227 59416.723 59416.723 -1564.1419 -1564.1419 18000 -15291.7 -15291.7 -15444.428 -15444.428 295.46214 295.46214 59356.439 59356.439 -340.76989 -340.76989 Loop time of 84.692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.526 hours/ns, 11.807 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.122 | 84.122 | 84.122 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079304 | 0.079304 | 0.079304 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45026 | 0.45026 | 0.45026 | 0.0 | 0.53 Other | | 0.03996 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536804 ave 536804 max 536804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536804 Ave neighs/atom = 134.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915865195229, Press = 2.6388403250428 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15291.7 -15291.7 -15444.428 -15444.428 295.46214 295.46214 59356.439 59356.439 -340.76989 -340.76989 19000 -15292.573 -15292.573 -15444.269 -15444.269 293.46723 293.46723 59323.578 59323.578 646.97069 646.97069 Loop time of 78.0405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.678 hours/ns, 12.814 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.508 | 77.508 | 77.508 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059674 | 0.059674 | 0.059674 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43248 | 0.43248 | 0.43248 | 0.0 | 0.55 Other | | 0.03999 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536824 ave 536824 max 536824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536824 Ave neighs/atom = 134.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.976000590979, Press = 1.08373341162103 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15292.573 -15292.573 -15444.269 -15444.269 293.46723 293.46723 59323.578 59323.578 646.97069 646.97069 20000 -15293.167 -15293.167 -15443.046 -15443.046 289.95184 289.95184 59355.347 59355.347 -89.539772 -89.539772 Loop time of 69.3365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.260 hours/ns, 14.422 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.796 | 68.796 | 68.796 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079699 | 0.079699 | 0.079699 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42115 | 0.42115 | 0.42115 | 0.0 | 0.61 Other | | 0.04002 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536886 ave 536886 max 536886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536886 Ave neighs/atom = 134.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983398391864, Press = -0.436951310636359 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15293.167 -15293.167 -15443.046 -15443.046 289.95184 289.95184 59355.347 59355.347 -89.539772 -89.539772 21000 -15292.736 -15292.736 -15443.54 -15443.54 291.74005 291.74005 59454.395 59454.395 -3103.8182 -3103.8182 Loop time of 65.1899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.108 hours/ns, 15.340 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.768 | 64.768 | 64.768 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07991 | 0.07991 | 0.07991 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32205 | 0.32205 | 0.32205 | 0.0 | 0.49 Other | | 0.02013 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536872 ave 536872 max 536872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536872 Ave neighs/atom = 134.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.050747396553, Press = 1.52227126676148 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15292.736 -15292.736 -15443.54 -15443.54 291.74005 291.74005 59454.395 59454.395 -3103.8182 -3103.8182 22000 -15286.775 -15286.775 -15442.514 -15442.514 301.2872 301.2872 59362.51 59362.51 -39.703261 -39.703261 Loop time of 59.3733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.493 hours/ns, 16.843 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.034 | 59.034 | 59.034 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039693 | 0.039693 | 0.039693 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27996 | 0.27996 | 0.27996 | 0.0 | 0.47 Other | | 0.02003 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536712 ave 536712 max 536712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536712 Ave neighs/atom = 134.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.16216261625, Press = 0.682657641320911 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15286.775 -15286.775 -15442.514 -15442.514 301.2872 301.2872 59362.51 59362.51 -39.703261 -39.703261 23000 -15291.875 -15291.875 -15439.998 -15439.998 286.55392 286.55392 59384.646 59384.646 -442.73045 -442.73045 Loop time of 60.0443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.679 hours/ns, 16.654 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.624 | 59.624 | 59.624 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039452 | 0.039452 | 0.039452 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32046 | 0.32046 | 0.32046 | 0.0 | 0.53 Other | | 0.06044 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536838 ave 536838 max 536838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536838 Ave neighs/atom = 134.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.162179639379, Press = 0.549964864907036 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15291.875 -15291.875 -15439.998 -15439.998 286.55392 286.55392 59384.646 59384.646 -442.73045 -442.73045 24000 -15298.116 -15298.116 -15444.566 -15444.566 283.31701 283.31701 59353.072 59353.072 -368.62427 -368.62427 Loop time of 73.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.433 hours/ns, 13.594 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.039 | 73.039 | 73.039 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11951 | 0.11951 | 0.11951 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34161 | 0.34161 | 0.34161 | 0.0 | 0.46 Other | | 0.06014 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536776 ave 536776 max 536776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536776 Ave neighs/atom = 134.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.137842818029, Press = 3.16801834329448 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15298.116 -15298.116 -15444.566 -15444.566 283.31701 283.31701 59353.072 59353.072 -368.62427 -368.62427 25000 -15293.566 -15293.566 -15444.807 -15444.807 292.58547 292.58547 59296.638 59296.638 1369.0867 1369.0867 Loop time of 73.6522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.459 hours/ns, 13.577 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.165 | 73.165 | 73.165 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093595 | 0.093595 | 0.093595 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37317 | 0.37317 | 0.37317 | 0.0 | 0.51 Other | | 0.02 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536954 ave 536954 max 536954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536954 Ave neighs/atom = 134.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.015735023605, Press = 1.47500806372402 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15293.566 -15293.566 -15444.807 -15444.807 292.58547 292.58547 59296.638 59296.638 1369.0867 1369.0867 26000 -15294.283 -15294.283 -15446.265 -15446.265 294.01907 294.01907 59295.443 59295.443 1138.0847 1138.0847 Loop time of 74.4666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.685 hours/ns, 13.429 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.004 | 74.004 | 74.004 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059586 | 0.059586 | 0.059586 | 0.0 | 0.08 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34329 | 0.34329 | 0.34329 | 0.0 | 0.46 Other | | 0.05994 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536926 ave 536926 max 536926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536926 Ave neighs/atom = 134.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000110509729, Press = 1.19619462618443 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15294.283 -15294.283 -15446.265 -15446.265 294.01907 294.01907 59295.443 59295.443 1138.0847 1138.0847 27000 -15290.565 -15290.565 -15444.364 -15444.364 297.5335 297.5335 59372.447 59372.447 -759.42199 -759.42199 Loop time of 84.2736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.409 hours/ns, 11.866 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.711 | 83.711 | 83.711 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079757 | 0.079757 | 0.079757 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40283 | 0.40283 | 0.40283 | 0.0 | 0.48 Other | | 0.08019 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5875 ave 5875 max 5875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536934 ave 536934 max 536934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536934 Ave neighs/atom = 134.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921456573473, Press = 0.626247147526233 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15290.565 -15290.565 -15444.364 -15444.364 297.5335 297.5335 59372.447 59372.447 -759.42199 -759.42199 28000 -15295.426 -15295.426 -15445.56 -15445.56 290.44563 290.44563 59353.488 59353.488 -454.57095 -454.57095 Loop time of 88.9336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.704 hours/ns, 11.244 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.501 | 88.501 | 88.501 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079623 | 0.079623 | 0.079623 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3325 | 0.3325 | 0.3325 | 0.0 | 0.37 Other | | 0.02008 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536916 ave 536916 max 536916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536916 Ave neighs/atom = 134.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.910287839488, Press = 0.551609975686931 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15295.426 -15295.426 -15445.56 -15445.56 290.44563 290.44563 59353.488 59353.488 -454.57095 -454.57095 29000 -15289.288 -15289.288 -15445.366 -15445.366 301.94303 301.94303 59353.076 59353.076 -339.79829 -339.79829 Loop time of 87.8238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.396 hours/ns, 11.386 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.21 | 87.21 | 87.21 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4134 | 0.4134 | 0.4134 | 0.0 | 0.47 Other | | 0.06024 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536864 ave 536864 max 536864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536864 Ave neighs/atom = 134.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841158034445, Press = 0.871436791113365 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15289.288 -15289.288 -15445.366 -15445.366 301.94303 301.94303 59353.076 59353.076 -339.79829 -339.79829 30000 -15292.83 -15292.83 -15443.69 -15443.69 291.84832 291.84832 59373.026 59373.026 -727.88657 -727.88657 Loop time of 80.753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.431 hours/ns, 12.383 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.072 | 80.072 | 80.072 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11704 | 0.11704 | 0.11704 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50344 | 0.50344 | 0.50344 | 0.0 | 0.62 Other | | 0.06061 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536886 ave 536886 max 536886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536886 Ave neighs/atom = 134.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861181158992, Press = 1.33636544681262 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15292.83 -15292.83 -15443.69 -15443.69 291.84832 291.84832 59373.026 59373.026 -727.88657 -727.88657 31000 -15286.826 -15286.826 -15441.13 -15441.13 298.51074 298.51074 59378.741 59378.741 -403.83534 -403.83534 Loop time of 75.3963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.943 hours/ns, 13.263 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.809 | 74.809 | 74.809 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080408 | 0.080408 | 0.080408 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41905 | 0.41905 | 0.41905 | 0.0 | 0.56 Other | | 0.08758 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536920 ave 536920 max 536920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536920 Ave neighs/atom = 134.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941291705127, Press = 1.518195420252 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15286.826 -15286.826 -15441.13 -15441.13 298.51074 298.51074 59378.741 59378.741 -403.83534 -403.83534 32000 -15294.266 -15294.266 -15445.703 -15445.703 292.96491 292.96491 59354.902 59354.902 -575.19941 -575.19941 Loop time of 72.0962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.027 hours/ns, 13.870 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.603 | 71.603 | 71.603 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06444 | 0.06444 | 0.06444 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36807 | 0.36807 | 0.36807 | 0.0 | 0.51 Other | | 0.06021 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536902 ave 536902 max 536902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536902 Ave neighs/atom = 134.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954128842309, Press = 1.74343233985335 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15294.266 -15294.266 -15445.703 -15445.703 292.96491 292.96491 59354.902 59354.902 -575.19941 -575.19941 33000 -15295.066 -15295.066 -15445.581 -15445.581 291.18195 291.18195 59335.415 59335.415 124.84869 124.84869 Loop time of 73.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.179 ns/day, 20.353 hours/ns, 13.648 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.779 | 72.779 | 72.779 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080193 | 0.080193 | 0.080193 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37256 | 0.37256 | 0.37256 | 0.0 | 0.51 Other | | 0.04022 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536932 ave 536932 max 536932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536932 Ave neighs/atom = 134.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895536581271, Press = 0.328409014823724 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15295.066 -15295.066 -15445.581 -15445.581 291.18195 291.18195 59335.415 59335.415 124.84869 124.84869 34000 -15291.16 -15291.16 -15444.485 -15444.485 296.61731 296.61731 59319.693 59319.693 768.62637 768.62637 Loop time of 64.0474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.593 | 63.593 | 63.593 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079265 | 0.079265 | 0.079265 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30515 | 0.30515 | 0.30515 | 0.0 | 0.48 Other | | 0.07013 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5875 ave 5875 max 5875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536842 ave 536842 max 536842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536842 Ave neighs/atom = 134.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966384962594, Press = 0.76708396984382 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15291.16 -15291.16 -15444.485 -15444.485 296.61731 296.61731 59319.693 59319.693 768.62637 768.62637 35000 -15290.738 -15290.738 -15442.074 -15442.074 292.76992 292.76992 59311.011 59311.011 1453.0266 1453.0266 Loop time of 52.811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.670 hours/ns, 18.935 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.388 | 52.388 | 52.388 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080341 | 0.080341 | 0.080341 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30232 | 0.30232 | 0.30232 | 0.0 | 0.57 Other | | 0.04014 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536874 ave 536874 max 536874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536874 Ave neighs/atom = 134.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972346131084, Press = 0.826014998974727 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15290.738 -15290.738 -15442.074 -15442.074 292.76992 292.76992 59311.011 59311.011 1453.0266 1453.0266 36000 -15291.985 -15291.985 -15442.176 -15442.176 290.55633 290.55633 59356.79 59356.79 -15.915819 -15.915819 Loop time of 60.9671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.935 hours/ns, 16.402 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.564 | 60.564 | 60.564 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059997 | 0.059997 | 0.059997 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30294 | 0.30294 | 0.30294 | 0.0 | 0.50 Other | | 0.04009 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536898 ave 536898 max 536898 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536832 Ave neighs/atom = 134.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81679460595, Press = -1.50435493876854 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15273.915 -15273.915 -15433.693 -15433.693 309.10257 309.10257 59429.099 59429.099 -449.39493 -449.39493 37000 -15269.448 -15269.448 -15434.283 -15434.283 318.88557 318.88557 59439.186 59439.186 -743.33542 -743.33542 Loop time of 54.7015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.195 hours/ns, 18.281 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.287 | 54.287 | 54.287 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28378 | 0.28378 | 0.28378 | 0.0 | 0.52 Other | | 0.02005 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536774 ave 536774 max 536774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536774 Ave neighs/atom = 134.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823457712629, Press = 2.68016327957261 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15269.448 -15269.448 -15434.283 -15434.283 318.88557 318.88557 59439.186 59439.186 -743.33542 -743.33542 38000 -15271.207 -15271.207 -15433.586 -15433.586 314.13448 314.13448 59391.77 59391.77 723.12883 723.12883 Loop time of 63.9185 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.755 hours/ns, 15.645 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.476 | 63.476 | 63.476 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099907 | 0.099907 | 0.099907 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.28301 | 0.28301 | 0.28301 | 0.0 | 0.44 Other | | 0.05989 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536802 ave 536802 max 536802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536802 Ave neighs/atom = 134.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836609600521, Press = -0.157072398315854 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15271.207 -15271.207 -15433.586 -15433.586 314.13448 314.13448 59391.77 59391.77 723.12883 723.12883 39000 -15271.531 -15271.531 -15431.499 -15431.499 309.4693 309.4693 59442.772 59442.772 -385.28417 -385.28417 Loop time of 59.1292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.461 ns/day, 16.425 hours/ns, 16.912 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.703 | 58.703 | 58.703 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099972 | 0.099972 | 0.099972 | 0.0 | 0.17 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.28639 | 0.28639 | 0.28639 | 0.0 | 0.48 Other | | 0.04006 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536804 ave 536804 max 536804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536804 Ave neighs/atom = 134.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842974326802, Press = 0.0306130206542191 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15271.531 -15271.531 -15431.499 -15431.499 309.4693 309.4693 59442.772 59442.772 -385.28417 -385.28417 40000 -15277.143 -15277.143 -15435.914 -15435.914 307.15482 307.15482 59451.003 59451.003 -1491.7144 -1491.7144 Loop time of 65.8764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.299 hours/ns, 15.180 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.431 | 65.431 | 65.431 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060524 | 0.060524 | 0.060524 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31476 | 0.31476 | 0.31476 | 0.0 | 0.48 Other | | 0.07001 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536748 ave 536748 max 536748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536748 Ave neighs/atom = 134.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802584975332, Press = -0.442511070498819 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15277.143 -15277.143 -15435.914 -15435.914 307.15482 307.15482 59451.003 59451.003 -1491.7144 -1491.7144 41000 -15268.905 -15268.905 -15432.248 -15432.248 315.99872 315.99872 59509.181 59509.181 -2478.414 -2478.414 Loop time of 70.7522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.653 hours/ns, 14.134 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.346 | 70.346 | 70.346 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060159 | 0.060159 | 0.060159 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32587 | 0.32587 | 0.32587 | 0.0 | 0.46 Other | | 0.02009 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536666 ave 536666 max 536666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536666 Ave neighs/atom = 134.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.778858991287, Press = 0.357567102207311 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15268.905 -15268.905 -15432.248 -15432.248 315.99872 315.99872 59509.181 59509.181 -2478.414 -2478.414 42000 -15273.581 -15273.581 -15435.167 -15435.167 312.59925 312.59925 59413.891 59413.891 -206.49071 -206.49071 Loop time of 68.9555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.154 hours/ns, 14.502 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.506 | 68.506 | 68.506 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099777 | 0.099777 | 0.099777 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28956 | 0.28956 | 0.28956 | 0.0 | 0.42 Other | | 0.05993 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536632 ave 536632 max 536632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536632 Ave neighs/atom = 134.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801819514429, Press = -0.184309783736031 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15273.581 -15273.581 -15435.167 -15435.167 312.59925 312.59925 59413.891 59413.891 -206.49071 -206.49071 43000 -15263.522 -15263.522 -15427.86 -15427.86 317.92195 317.92195 59434.853 59434.853 395.93821 395.93821 Loop time of 71.4281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.210 ns/day, 19.841 hours/ns, 14.000 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.913 | 70.913 | 70.913 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35413 | 0.35413 | 0.35413 | 0.0 | 0.50 Other | | 0.06016 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536666 ave 536666 max 536666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536666 Ave neighs/atom = 134.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848348010683, Press = 0.9664848732809 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15263.522 -15263.522 -15427.86 -15427.86 317.92195 317.92195 59434.853 59434.853 395.93821 395.93821 44000 -15272.055 -15272.055 -15432.299 -15432.299 310.00405 310.00405 59434.03 59434.03 -323.89667 -323.89667 Loop time of 67.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.874 hours/ns, 14.717 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.383 | 67.383 | 67.383 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11971 | 0.11971 | 0.11971 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40469 | 0.40469 | 0.40469 | 0.0 | 0.60 Other | | 0.03972 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536650 ave 536650 max 536650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536650 Ave neighs/atom = 134.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901064914561, Press = -0.0371863170271526 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15272.055 -15272.055 -15432.299 -15432.299 310.00405 310.00405 59434.03 59434.03 -323.89667 -323.89667 45000 -15270.657 -15270.657 -15433.205 -15433.205 314.46027 314.46027 59483.59 59483.59 -1947.3616 -1947.3616 Loop time of 76.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.192 hours/ns, 13.108 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.647 | 75.647 | 75.647 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079391 | 0.079391 | 0.079391 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50394 | 0.50394 | 0.50394 | 0.0 | 0.66 Other | | 0.05993 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536774 ave 536774 max 536774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536774 Ave neighs/atom = 134.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895636771091, Press = 0.283938720674187 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15270.657 -15270.657 -15433.205 -15433.205 314.46027 314.46027 59483.59 59483.59 -1947.3616 -1947.3616 46000 -15266.492 -15266.492 -15431.114 -15431.114 318.47354 318.47354 59300.335 59300.335 3936.9528 3936.9528 Loop time of 74.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.800 hours/ns, 13.355 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.261 | 74.261 | 74.261 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15755 | 0.15755 | 0.15755 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40197 | 0.40197 | 0.40197 | 0.0 | 0.54 Other | | 0.05988 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536644 ave 536644 max 536644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536644 Ave neighs/atom = 134.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.950078919514, Press = 1.041655146712 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15266.492 -15266.492 -15431.114 -15431.114 318.47354 318.47354 59300.335 59300.335 3936.9528 3936.9528 47000 -15273.208 -15273.208 -15434.108 -15434.108 311.27037 311.27037 59416.759 59416.759 -186.71099 -186.71099 Loop time of 72.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.248 hours/ns, 13.719 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.422 | 72.422 | 72.422 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13978 | 0.13978 | 0.13978 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31098 | 0.31098 | 0.31098 | 0.0 | 0.43 Other | | 0.01988 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5892 ave 5892 max 5892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 537008 ave 537008 max 537008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537008 Ave neighs/atom = 134.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972262734154, Press = -0.435901959829892 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15273.208 -15273.208 -15434.108 -15434.108 311.27037 311.27037 59416.759 59416.759 -186.71099 -186.71099 48000 -15269.551 -15269.551 -15433.877 -15433.877 317.89997 317.89997 59427.301 59427.301 -309.82915 -309.82915 Loop time of 71.5566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.877 hours/ns, 13.975 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.016 | 71.016 | 71.016 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059186 | 0.059186 | 0.059186 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46142 | 0.46142 | 0.46142 | 0.0 | 0.64 Other | | 0.01961 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5879 ave 5879 max 5879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536754 ave 536754 max 536754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536754 Ave neighs/atom = 134.189 Neighbor list builds = 0 Dangerous builds = 0 59420.251636176 LAMMPS calculation completed