LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.99 | 12.99 | 12.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -11693.662 0 -11562.806 2130.7605 65596.541 1000 262.52069 -11558.882 0 -11423.182 680.62365 66227.428 Loop time of 1084.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.080 ns/day, 301.144 hours/ns, 0.922 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1079 | 1079 | 1079 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6805 | 1.6805 | 1.6805 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.9583 | 2.9583 | 2.9583 | 0.0 | 0.27 Other | | 0.5131 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.80708e+06 ave 1.80708e+06 max 1.80708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1807076 Ave neighs/atom = 451.769 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 262.52069 -11558.882 0 -11423.182 680.62365 66227.428 2000 247.44485 -11559.518 0 -11431.611 -197.41228 66290.915 Loop time of 1131.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.076 ns/day, 314.411 hours/ns, 0.883 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1126 | 1126 | 1126 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7469 | 1.7469 | 1.7469 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.416 | 3.416 | 3.416 | 0.0 | 0.30 Other | | 0.7573 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76178e+06 ave 1.76178e+06 max 1.76178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761775 Ave neighs/atom = 440.444 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 247.44485 -11559.518 0 -11431.611 -197.41228 66290.915 3000 251.08995 -11560.198 0 -11430.407 -536.70547 66320.271 Loop time of 1153.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.075 ns/day, 320.321 hours/ns, 0.867 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1147.5 | 1147.5 | 1147.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.768 | 1.768 | 1.768 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.9129 | 2.9129 | 2.9129 | 0.0 | 0.25 Other | | 1.006 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75967e+06 ave 1.75967e+06 max 1.75967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759672 Ave neighs/atom = 439.918 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 251.08995 -11560.198 0 -11430.407 -536.70547 66320.271 4000 255.29166 -11560.204 0 -11428.241 -209.72701 66296.762 Loop time of 1118.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.077 ns/day, 310.673 hours/ns, 0.894 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1114 | 1114 | 1114 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1042 | 1.1042 | 1.1042 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.8281 | 2.8281 | 2.8281 | 0.0 | 0.25 Other | | 0.4833 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75815e+06 ave 1.75815e+06 max 1.75815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758148 Ave neighs/atom = 439.537 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) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 255.29166 -11560.204 0 -11428.241 -209.72701 66296.762 5000 251.18777 -11560.8 0 -11430.959 165.43128 66258.069 Loop time of 1037.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.083 ns/day, 288.313 hours/ns, 0.963 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1033.6 | 1033.6 | 1033.6 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1064 | 1.1064 | 1.1064 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.407 | 2.407 | 2.407 | 0.0 | 0.23 Other | | 0.8168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75882e+06 ave 1.75882e+06 max 1.75882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758816 Ave neighs/atom = 439.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.961411613636, Press = -266.579089683822 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 251.18777 -11560.8 0 -11430.959 165.43128 66258.069 6000 254.66906 -11560.389 0 -11428.748 854.64544 66200.343 Loop time of 977.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.088 ns/day, 271.412 hours/ns, 1.023 timesteps/s 38.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 972.51 | 972.51 | 972.51 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.259 | 1.259 | 1.259 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.4543 | 2.4543 | 2.4543 | 0.0 | 0.25 Other | | 0.8572 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76162e+06 ave 1.76162e+06 max 1.76162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761618 Ave neighs/atom = 440.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.328651754241, Press = -18.7526915183231 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 254.66906 -11560.389 0 -11428.748 854.64544 66200.343 7000 252.2265 -11560.263 0 -11429.885 1053.0149 66181.428 Loop time of 943.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.092 ns/day, 262.007 hours/ns, 1.060 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 938.95 | 938.95 | 938.95 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5201 | 1.5201 | 1.5201 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.2643 | 2.2643 | 2.2643 | 0.0 | 0.24 Other | | 0.4917 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76176e+06 ave 1.76176e+06 max 1.76176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761765 Ave neighs/atom = 440.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002215925508, Press = 8.72587115517955 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 252.2265 -11560.263 0 -11429.885 1053.0149 66181.428 8000 255.55514 -11562.658 0 -11430.559 -283.66177 66293.904 Loop time of 896.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.096 ns/day, 249.038 hours/ns, 1.115 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 892.23 | 892.23 | 892.23 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1282 | 1.1282 | 1.1282 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.402 | 2.402 | 2.402 | 0.0 | 0.27 Other | | 0.7758 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76371e+06 ave 1.76371e+06 max 1.76371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1763708 Ave neighs/atom = 440.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.086125133645, Press = 4.88991088061297 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 255.55514 -11562.658 0 -11430.559 -283.66177 66293.904 9000 258.46895 -11562.185 0 -11428.579 -651.24646 66330.834 Loop time of 758.509 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.697 hours/ns, 1.318 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 754.91 | 754.91 | 754.91 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1074 | 1.1074 | 1.1074 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.2195 | 2.2195 | 2.2195 | 0.0 | 0.29 Other | | 0.2762 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75969e+06 ave 1.75969e+06 max 1.75969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759686 Ave neighs/atom = 439.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.730160805349, Press = -2.58551486151576 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 258.46895 -11562.185 0 -11428.579 -651.24646 66330.834 10000 251.76225 -11560.126 0 -11429.987 -277.16541 66298.662 Loop time of 702.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 195.194 hours/ns, 1.423 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 699.52 | 699.52 | 699.52 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1685 | 1.1685 | 1.1685 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.56 | 1.56 | 1.56 | 0.0 | 0.22 Other | | 0.4502 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75941e+06 ave 1.75941e+06 max 1.75941e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759414 Ave neighs/atom = 439.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.672954351929, Press = -3.93715827484331 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 251.76225 -11560.126 0 -11429.987 -277.16541 66298.662 11000 248.86922 -11558.838 0 -11430.195 -34.029031 66281.598 Loop time of 613.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.520 hours/ns, 1.629 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 610.41 | 610.41 | 610.41 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91469 | 0.91469 | 0.91469 | 0.0 | 0.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 2.1046 | 2.1046 | 2.1046 | 0.0 | 0.34 Other | | 0.4441 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75911e+06 ave 1.75911e+06 max 1.75911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759106 Ave neighs/atom = 439.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.735027977137, Press = -2.6640099015099 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 248.86922 -11558.838 0 -11430.195 -34.029031 66281.598 12000 252.96214 -11561 0 -11430.241 19.772707 66270.881 Loop time of 622.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.969 hours/ns, 1.606 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 619.9 | 619.9 | 619.9 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89391 | 0.89391 | 0.89391 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.5326 | 1.5326 | 1.5326 | 0.0 | 0.25 Other | | 0.365 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76036e+06 ave 1.76036e+06 max 1.76036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1760357 Ave neighs/atom = 440.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043701674042, Press = -2.43832811784731 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 252.96214 -11561 0 -11430.241 19.772707 66270.881 13000 254.98491 -11559.1 0 -11427.295 62.996768 66273.415 Loop time of 618.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.885 hours/ns, 1.616 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.1 | 616.1 | 616.1 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76409 | 0.76409 | 0.76409 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.5474 | 1.5474 | 1.5474 | 0.0 | 0.25 Other | | 0.3765 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7607e+06 ave 1.7607e+06 max 1.7607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1760700 Ave neighs/atom = 440.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.136405671039, Press = -1.69097636234071 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 254.98491 -11559.1 0 -11427.295 62.996768 66273.415 14000 247.72939 -11559.715 0 -11431.661 -54.60194 66278.377 Loop time of 606.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.570 hours/ns, 1.648 timesteps/s 62.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | m|%varavg| %total --------------------------------------------------------------- Pair | 625.05 | 625.05 | 625.05 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64106 | 0.64106 | 0.64106 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.7692 | 1.7692 | 1.7692 | 0.0 | 0.28 Other | | 0.5152 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75492e+06 ave 1.75492e+06 max 1.75492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754924 Ave neighs/atom = 438.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.649694340742, Press = -2.3862186107104 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 271.21503 -11547.453 0 -11407.259 -1260.3505 66450.015 15000 272.50993 -11550.228 0 -11409.364 -1093.9492 66424.432 Loop time of 580.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.334 hours/ns, 1.722 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.6 | 577.6 | 577.6 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.94015 | 0.94015 | 0.94015 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.0129 | 2.0129 | 2.0129 | 0.0 | 0.35 Other | | 0.2506 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75428e+06 ave 1.75428e+06 max 1.75428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754278 Ave neighs/atom = 438.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902044114659, Press = -1.02439767900453 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 272.50993 -11550.228 0 -11409.364 -1093.9492 66424.432 16000 270.93336 -11546.68 0 -11406.631 -805.23247 66412.307 Loop time of 578.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.743 hours/ns, 1.728 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.33 | 576.33 | 576.33 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81008 | 0.81008 | 0.81008 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.2587 | 1.2587 | 1.2587 | 0.0 | 0.22 Other | | 0.2716 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75466e+06 ave 1.75466e+06 max 1.75466e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754664 Ave neighs/atom = 438.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939651468124, Press = -0.801026670988384 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 270.93336 -11546.68 0 -11406.631 -805.23247 66412.307 17000 268.6537 -11549.038 0 -11410.167 -657.50836 66390.257 Loop time of 497.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 138.146 hours/ns, 2.011 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.11 | 495.11 | 495.11 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54497 | 0.54497 | 0.54497 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.3721 | 1.3721 | 1.3721 | 0.0 | 0.28 Other | | 0.3001 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75592e+06 ave 1.75592e+06 max 1.75592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755919 Ave neighs/atom = 438.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.803475274754, Press = -0.412804972797257 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 268.6537 -11549.038 0 -11410.167 -657.50836 66390.257 18000 271.64521 -11547.741 0 -11407.324 -670.57389 66399.168 Loop time of 470.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 130.826 hours/ns, 2.123 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 468.84 | 468.84 | 468.84 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6332 | 0.6332 | 0.6332 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.2702 | 1.2702 | 1.2702 | 0.0 | 0.27 Other | | 0.2337 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75532e+06 ave 1.75532e+06 max 1.75532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755317 Ave neighs/atom = 438.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845264034993, Press = 0.140620609406754 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 271.64521 -11547.741 0 -11407.324 -670.57389 66399.168 19000 269.94556 -11548.915 0 -11409.377 -946.96142 66416.099 Loop time of 452.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.685 hours/ns, 2.210 timesteps/s 83.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450.33 | 450.33 | 450.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50937 | 0.50937 | 0.50937 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.3361 | 1.3361 | 1.3361 | 0.0 | 0.30 Other | | 0.2909 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75643e+06 ave 1.75643e+06 max 1.75643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756428 Ave neighs/atom = 439.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801606189354, Press = 1.89191760629402 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 269.94556 -11548.915 0 -11409.377 -946.96142 66416.099 20000 269.54833 -11549.846 0 -11410.513 -515.55003 66373.098 Loop time of 422.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.304 hours/ns, 2.368 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420 | 420 | 420 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54759 | 0.54759 | 0.54759 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.47 | 1.47 | 1.47 | 0.0 | 0.35 Other | | 0.2746 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75374e+06 ave 1.75374e+06 max 1.75374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753736 Ave neighs/atom = 438.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884548278555, Press = 2.02899491625245 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 269.54833 -11549.846 0 -11410.513 -515.55003 66373.098 21000 277.89136 -11548.239 0 -11404.593 -100.32162 66349.788 Loop time of 424.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.848 hours/ns, 2.357 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.22 | 422.22 | 422.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5768 | 0.5768 | 0.5768 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.2086 | 1.2086 | 1.2086 | 0.0 | 0.28 Other | | 0.2436 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75706e+06 ave 1.75706e+06 max 1.75706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757060 Ave neighs/atom = 439.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000744254677, Press = 0.36986893956127 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 277.89136 -11548.239 0 -11404.593 -100.32162 66349.788 22000 277.99973 -11555.014 0 -11411.313 -54.337102 66319.471 Loop time of 425.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.162 hours/ns, 2.351 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.74 | 422.74 | 422.74 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85089 | 0.85089 | 0.85089 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.4309 | 1.4309 | 1.4309 | 0.0 | 0.34 Other | | 0.361 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75652e+06 ave 1.75652e+06 max 1.75652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756515 Ave neighs/atom = 439.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.019984303189, Press = 0.395992112934258 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 277.99973 -11555.014 0 -11411.313 -54.337102 66319.471 23000 278.78974 -11549.888 0 -11405.778 192.0957 66315.92 Loop time of 392.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.150 hours/ns, 2.545 timesteps/s 95.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.57 | 390.57 | 390.57 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76309 | 0.76309 | 0.76309 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.3222 | 1.3222 | 1.3222 | 0.0 | 0.34 Other | | 0.2798 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75855e+06 ave 1.75855e+06 max 1.75855e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758552 Ave neighs/atom = 439.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.104701091056, Press = 0.618302145594707 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 278.78974 -11549.888 0 -11405.778 192.0957 66315.92 24000 271.17458 -11550.319 0 -11410.145 571.2362 66276.277 Loop time of 374.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 104.027 hours/ns, 2.670 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.6 | 372.6 | 372.6 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53657 | 0.53657 | 0.53657 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.1064 | 1.1064 | 1.1064 | 0.0 | 0.30 Other | | 0.2547 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75844e+06 ave 1.75844e+06 max 1.75844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758444 Ave neighs/atom = 439.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.121440163531, Press = 1.56827714837906 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 271.17458 -11550.319 0 -11410.145 571.2362 66276.277 25000 275.28841 -11548.584 0 -11406.284 1117.7931 66237.278 Loop time of 368.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.229 hours/ns, 2.717 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 366.44 | 366.44 | 366.44 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46995 | 0.46995 | 0.46995 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.84779 | 0.84779 | 0.84779 | 0.0 | 0.23 Other | | 0.2659 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75949e+06 ave 1.75949e+06 max 1.75949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759493 Ave neighs/atom = 439.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.069116597314, Press = 2.05209704911168 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 275.28841 -11548.584 0 -11406.284 1117.7931 66237.278 26000 265.07562 -11548.698 0 -11411.677 603.54722 66275.085 Loop time of 331.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.976 hours/ns, 3.020 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.58 | 329.58 | 329.58 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3349 | 0.3349 | 0.3349 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.99449 | 0.99449 | 0.99449 | 0.0 | 0.30 Other | | 0.2046 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7613e+06 ave 1.7613e+06 max 1.7613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761297 Ave neighs/atom = 440.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.984235108746, Press = 0.306391189619863 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 265.07562 -11548.698 0 -11411.677 603.54722 66275.085 27000 273.05122 -11551.404 0 -11410.261 579.18316 66271.945 Loop time of 309.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.280 ns/day, 85.862 hours/ns, 3.235 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.83 | 307.83 | 307.83 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31418 | 0.31418 | 0.31418 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.84733 | 0.84733 | 0.84733 | 0.0 | 0.27 Other | | 0.1107 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75924e+06 ave 1.75924e+06 max 1.75924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759236 Ave neighs/atom = 439.809 Neighbor list builds = 0 Dangerous builds = 0 66329.883555572 ALL DONE Total wall time: 4:58:45 Press = -1.60252250645956 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 249.54412 -11560.773 0 -11431.781 -528.63804 66317.415 28000 255.08723 -11560.143 0 -11428.286 114.57882 66267.285 Loop time of 239.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.401 hours/ns, 4.183 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.9 | 237.9 | 237.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2939 | 0.2939 | 0.2939 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.69268 | 0.69268 | 0.69268 | 0.0 | 0.29 Other | | 0.152 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7594e+06 ave 1.7594e+06 max 1.7594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759399 Ave neighs/atom = 439.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215025979323, Press = -1.57737026884595 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 255.08723 -11560.143 0 -11428.286 114.57882 66267.285 29000 255.54138 -11561.894 0 -11429.802 310.68567 66244.433 Loop time of 238.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.238 hours/ns, 4.194 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.41 | 237.41 | 237.41 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30662 | 0.30662 | 0.30662 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.63196 | 0.63196 | 0.63196 | 0.0 | 0.27 Other | | 0.1071 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7609e+06 ave 1.7609e+06 max 1.7609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1760902 Ave neighs/atom = 440.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.201989320697, Press = -0.866519478402757 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 255.54138 -11561.894 0 -11429.802 310.68567 66244.433 30000 251.37752 -11559.39 0 -11429.45 342.75968 66246.819 Loop time of 238.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.219 hours/ns, 4.195 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.2 | 237.2 | 237.2 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40447 | 0.40447 | 0.40447 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.65287 | 0.65287 | 0.65287 | 0.0 | 0.27 Other | | 0.1276 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7618e+06 ave 1.7618e+06 max 1.7618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761805 Ave neighs/atom = 440.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.243401619271, Press = -0.589383626659892 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 251.37752 -11559.39 0 -11429.45 342.75968 66246.819 31000 253.32758 -11562.079 0 -11431.131 33.767279 66265.032 Loop time of 238.494 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.248 hours/ns, 4.193 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.32 | 237.32 | 237.32 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32324 | 0.32324 | 0.32324 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.69301 | 0.69301 | 0.69301 | 0.0 | 0.29 Other | | 0.1562 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76092e+06 ave 1.76092e+06 max 1.76092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1760921 Ave neighs/atom = 440.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.226400253225, Press = -0.345954455739297 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.32758 -11562.079 0 -11431.131 33.767279 66265.032 32000 255.37857 -11561.056 0 -11429.048 -600.65307 66327.748 Loop time of 197.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.973 hours/ns, 5.053 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.8 | 196.8 | 196.8 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32267 | 0.32267 | 0.32267 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.63252 | 0.63252 | 0.63252 | 0.0 | 0.32 Other | | 0.1483 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.76118e+06 ave 1.76118e+06 max 1.76118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1761184 Ave neighs/atom = 440.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.25212467823, Press = -0.453366511143683 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 255.37857 -11561.056 0 -11429.048 -600.65307 66327.748 33000 253.40718 -11559.066 0 -11428.077 -1141.2501 66381.761 Loop time of 184.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.216 hours/ns, 5.424 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.55 | 183.55 | 183.55 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23316 | 0.23316 | 0.23316 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49423 | 0.49423 | 0.49423 | 0.0 | 0.27 Other | | 0.09928 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75716e+06 ave 1.75716e+06 max 1.75716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757165 Ave neighs/atom = 439.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.220376495745, Press = -1.41757197858103 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.40718 -11559.066 0 -11428.077 -1141.2501 66381.761 34000 245.1571 -11561.999 0 -11435.275 -1.4410774 66263.374 Loop time of 184.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.205 hours/ns, 5.425 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.51 | 183.51 | 183.51 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25396 | 0.25396 | 0.25396 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.49814 | 0.49814 | 0.49814 | 0.0 | 0.27 Other | | 0.07898 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75707e+06 ave 1.75707e+06 max 1.75707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757068 Ave neighs/atom = 439.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.17930731177, Press = -1.77248406229168 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 245.1571 -11561.999 0 -11435.275 -1.4410774 66263.374 35000 258.47739 -11560.145 0 -11426.535 570.25491 66228.945 Loop time of 184.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.195 hours/ns, 5.426 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.37 | 183.37 | 183.37 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23328 | 0.23328 | 0.23328 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55107 | 0.55107 | 0.55107 | 0.0 | 0.30 Other | | 0.1441 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75948e+06 ave 1.75948e+06 max 1.75948e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759478 Ave neighs/atom = 439.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16420080076, Press = -0.962164375959818 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 258.47739 -11560.145 0 -11426.535 570.25491 66228.945 36000 256.17988 -11562.303 0 -11429.881 385.89802 66235.617 Loop time of 184.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.469 ns/day, 51.203 hours/ns, 5.425 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time time |%varavg| %total --------------------------------------------------------------- Pair | 182.74 | 182.74 | 182.74 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29313 | 0.29313 | 0.29313 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44149 | 0.44149 | 0.44149 | 0.0 | 0.24 Other | | 0.07914 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75335e+06 ave 1.75335e+06 max 1.75335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753351 Ave neighs/atom = 438.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.526357856679, Press = -0.0123344952667567 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 290.22315 -11537.623 0 -11387.603 -375.84445 66424.459 37000 291.20405 -11538.509 0 -11387.982 6.5952071 66384.709 Loop time of 183.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.471 ns/day, 50.976 hours/ns, 5.449 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.78 | 182.78 | 182.78 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20779 | 0.20779 | 0.20779 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43341 | 0.43341 | 0.43341 | 0.0 | 0.24 Other | | 0.09575 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75356e+06 ave 1.75356e+06 max 1.75356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753561 Ave neighs/atom = 438.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.531985584478, Press = 0.134894124001387 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 291.20405 -11538.509 0 -11387.982 6.5952071 66384.709 38000 294.47444 -11536.16 0 -11383.943 323.54022 66370.139 Loop time of 148.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.581 ns/day, 41.283 hours/ns, 6.729 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.99 | 147.99 | 147.99 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20892 | 0.20892 | 0.20892 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36884 | 0.36884 | 0.36884 | 0.0 | 0.25 Other | | 0.05065 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75527e+06 ave 1.75527e+06 max 1.75527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755273 Ave neighs/atom = 438.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.518170081744, Press = -0.0571297239670962 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 294.47444 -11536.16 0 -11383.943 323.54022 66370.139 39000 290.03035 -11538.844 0 -11388.924 212.58123 66368.656 Loop time of 145.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.595 ns/day, 40.362 hours/ns, 6.882 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.55 | 144.55 | 144.55 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25032 | 0.25032 | 0.25032 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40496 | 0.40496 | 0.40496 | 0.0 | 0.28 Other | | 0.09995 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75586e+06 ave 1.75586e+06 max 1.75586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755856 Ave neighs/atom = 438.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.575408247596, Press = -0.462993018561143 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 290.03035 -11538.844 0 -11388.924 212.58123 66368.656 40000 295.94719 -11537.167 0 -11384.189 -388.50712 66431.719 Loop time of 145.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.430 hours/ns, 6.871 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.85 | 144.85 | 144.85 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20962 | 0.20962 | 0.20962 | 0.0 | 0.14 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.38082 | 0.38082 | 0.38082 | 0.0 | 0.26 Other | | 0.1121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75601e+06 ave 1.75601e+06 max 1.75601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756010 Ave neighs/atom = 439.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.611565278885, Press = -0.508990343018502 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 295.94719 -11537.167 0 -11384.189 -388.50712 66431.719 41000 291.69563 -11538.153 0 -11387.372 -412.27455 66426.125 Loop time of 145.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.400 hours/ns, 6.876 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.81 | 144.81 | 144.81 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35186 | 0.35186 | 0.35186 | 0.0 | 0.24 Other | | 0.1199 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75404e+06 ave 1.75404e+06 max 1.75404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754039 Ave neighs/atom = 438.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.594863798242, Press = 0.221734210944611 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 291.69563 -11538.153 0 -11387.372 -412.27455 66426.125 42000 291.07025 -11538.504 0 -11388.046 435.97314 66349.576 Loop time of 145.512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.420 hours/ns, 6.872 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.71 | 144.71 | 144.71 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20403 | 0.20403 | 0.20403 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50676 | 0.50676 | 0.50676 | 0.0 | 0.35 Other | | 0.0956 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75409e+06 ave 1.75409e+06 max 1.75409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754088 Ave neighs/atom = 438.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.612026724758, Press = 0.451064412746576 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 291.07025 -11538.504 0 -11388.046 435.97314 66349.576 43000 290.06408 -11538.092 0 -11388.155 1015.5786 66296.725 Loop time of 145.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.595 ns/day, 40.345 hours/ns, 6.885 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.47 | 144.47 | 144.47 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22903 | 0.22903 | 0.22903 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39692 | 0.39692 | 0.39692 | 0.0 | 0.27 Other | | 0.1448 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75665e+06 ave 1.75665e+06 max 1.75665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756652 Ave neighs/atom = 439.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.628678531746, Press = -0.430810345994898 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 290.06408 -11538.092 0 -11388.155 1015.5786 66296.725 44000 291.4161 -11539.085 0 -11388.448 -26.907062 66387.384 Loop time of 145.736 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.482 hours/ns, 6.862 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.98 | 144.98 | 144.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22043 | 0.22043 | 0.22043 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46273 | 0.46273 | 0.46273 | 0.0 | 0.32 Other | | 0.06742 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75866e+06 ave 1.75866e+06 max 1.75866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758663 Ave neighs/atom = 439.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.660214542564, Press = -1.06687869826056 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 291.4161 -11539.085 0 -11388.448 -26.907062 66387.384 45000 288.4696 -11540.708 0 -11391.595 -847.19172 66452.889 Loop time of 146.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.563 hours/ns, 6.848 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.4 | 145.4 | 145.4 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20354 | 0.20354 | 0.20354 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36307 | 0.36307 | 0.36307 | 0.0 | 0.25 Other | | 0.06298 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75563e+06 ave 1.75563e+06 max 1.75563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755632 Ave neighs/atom = 438.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.690927831119, Press = -0.327876795952274 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 288.4696 -11540.708 0 -11391.595 -847.19172 66452.889 46000 298.09433 -11541.602 0 -11387.514 -271.5648 66406.311 Loop time of 146.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.566 hours/ns, 6.848 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.36 | 145.36 | 145.36 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1883 | 0.1883 | 0.1883 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41357 | 0.41357 | 0.41357 | 0.0 | 0.28 Other | | 0.07583 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75338e+06 ave 1.75338e+06 max 1.75338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753381 Ave neighs/atom = 438.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685054535013, Press = 0.241969277185573 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 298.09433 -11541.602 0 -11387.514 -271.5648 66406.311 47000 288.96303 -11539.512 0 -11390.144 430.01812 66344.706 Loop time of 145.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.536 hours/ns, 6.853 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.16 | 145.16 | 145.16 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25713 | 0.25713 | 0.25713 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41347 | 0.41347 | 0.41347 | 0.0 | 0.28 Other | | 0.1001 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7553e+06 ave 1.7553e+06 max 1.7553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755301 Ave neighs/atom = 438.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.656033456272, Press = 0.0432848817966445 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 288.96303 -11539.512 0 -11390.144 430.01812 66344.706 48000 292.69035 -11536.832 0 -11385.537 249.52119 66374.158 Loop time of 146.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.589 hours/ns, 6.844 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.46 | 145.46 | 145.46 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18413 | 0.18413 | 0.18413 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39339 | 0.39339 | 0.39339 | 0.0 | 0.27 Other | | 0.0796 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75697e+06 ave 1.75697e+06 max 1.75697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756968 Ave neighs/atom = 439.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.64857990362, Press = -0.310935783125429 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 292.69035 -11536.832 0 -11385.537 249.52119 66374.158 49000 289.57586 -11540.32 0 -11390.635 -213.63565 66397.728 Loop time of 145.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.522 hours/ns, 6.855 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.26 | 145.26 | 145.26 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13883 | 0.13883 | 0.13883 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41395 | 0.41395 | 0.41395 | 0.0 | 0.28 Other | | 0.0638 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75572e+06 ave 1.75572e+06 max 1.75572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755717 Ave neighs/atom = 438.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.634052209748, Press = -0.565275550531979 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 289.57586 -11540.32 0 -11390.635 -213.63565 66397.728 50000 296.12424 -11537.475 0 -11384.405 -1145.0402 66497.848 Loop time of 145.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.543 hours/ns, 6.851 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.33 | 145.33 | 145.33 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18391 | 0.18391 | 0.18391 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36841 | 0.36841 | 0.36841 | 0.0 | 0.25 Other | | 0.07583 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75561e+06 ave 1.75561e+06 max 1.75561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755607 Ave neighs/atom = 438.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.661294127203, Press = -0.118796940404303 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 296.12424 -11537.475 0 -11384.405 -1145.0402 66497.848 51000 291.05717 -11536.419 0 -11385.968 46.849178 66389.436 Loop time of 145.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.494 hours/ns, 6.860 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.08 | 145.08 | 145.08 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19166 | 0.19166 | 0.19166 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.41517 | 0.41517 | 0.41517 | 0.0 | 0.28 Other | | 0.09181 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75181e+06 ave 1.75181e+06 max 1.75181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1751806 Ave neighs/atom = 437.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.669697501366, Press = 0.77791109877876 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 291.05717 -11536.419 0 -11385.968 46.849178 66389.436 52000 290.58188 -11540.749 0 -11390.544 907.57438 66296.33 Loop time of 145.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.493 hours/ns, 6.860 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.14 | 145.14 | 145.14 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16782 | 0.16782 | 0.16782 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39263 | 0.39263 | 0.39263 | 0.0 | 0.27 Other | | 0.07148 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75498e+06 ave 1.75498e+06 max 1.75498e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754975 Ave neighs/atom = 438.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.677960535561, Press = 0.0735833323235615 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 290.58188 -11540.749 0 -11390.544 907.57438 66296.33 53000 292.72153 -11536.818 0 -11385.507 364.13381 66362.581 Loop time of 146.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.561 hours/ns, 6.848 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.28 | 145.28 | 145.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20424 | 0.20424 | 0.20424 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43818 | 0.43818 | 0.43818 | 0.0 | 0.30 Other | | 0.1009 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75794e+06 ave 1.75794e+06 max 1.75794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757944 Ave neighs/atom = 439.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.653859760818, Press = -0.485596885345581 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 292.72153 -11536.818 0 -11385.507 364.13381 66362.581 54000 297.2128 -11542.727 0 -11389.094 -319.40659 66405.007 Loop time of 146.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.602 hours/ns, 6.841 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.55 | 145.55 | 145.55 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36336 | 0.36336 | 0.36336 | 0.0 | 0.25 Other | | 0.1046 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75656e+06 ave 1.75656e+06 max 1.75656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756557 Ave neighs/atom = 439.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.651023744485, Press = -0.393419172666888 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 297.2128 -11542.727 0 -11389.094 -319.40659 66405.007 55000 302.96469 -11541.204 0 -11384.598 -391.33588 66421.975 Loop time of 145.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.505 hours/ns, 6.858 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.25 | 145.25 | 145.25 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14247 | 0.14247 | 0.14247 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33419 | 0.33419 | 0.33419 | 0.0 | 0.23 Other | | 0.09201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75471e+06 ave 1.75471e+06 max 1.75471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754713 Ave neighs/atom = 438.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.672523787939, Press = -0.0793630083540052 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 302.96469 -11541.204 0 -11384.598 -391.33588 66421.975 56000 291.01427 -11536.208 0 -11385.779 201.63574 66378.514 Loop time of 145.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.425 hours/ns, 6.872 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.84 | 144.84 | 144.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20042 | 0.20042 | 0.20042 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40937 | 0.40937 | 0.40937 | 0.0 | 0.28 Other | | 0.08011 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75449e+06 ave 1.75449e+06 max 1.75449e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754487 Ave neighs/atom = 438.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.698309643626, Press = 0.0636118029173329 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 291.01427 -11536.208 0 -11385.779 201.63574 66378.514 57000 292.57578 -11540.862 0 -11389.626 575.91793 66327.977 Loop time of 145.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.478 hours/ns, 6.862 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.96 | 144.96 | 144.96 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19679 | 0.19679 | 0.19679 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4829 | 0.4829 | 0.4829 | 0.0 | 0.33 Other | | 0.08053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75589e+06 ave 1.75589e+06 max 1.75589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755891 Ave neighs/atom = 438.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.741378838804, Press = -0.136708225896649 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 292.57578 -11540.862 0 -11389.626 575.91793 66327.977 58000 296.77713 -11539.69 0 -11386.283 221.13738 66366.425 Loop time of 145.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.503 hours/ns, 6.858 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.13 | 145.13 | 145.13 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18592 | 0.18592 | 0.18592 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39907 | 0.39907 | 0.39907 | 0.0 | 0.27 Other | | 0.1002 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75667e+06 ave 1.75667e+06 max 1.75667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756674 Ave neighs/atom = 439.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.75140290585, Press = -0.788307635111012 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 296.77713 -11539.69 0 -11386.283 221.13738 66366.425 59000 290.85482 -11540.402 0 -11390.056 -1199.9656 66488.837 Loop time of 145.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.528 hours/ns, 6.854 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.26 | 145.26 | 145.26 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13665 | 0.13665 | 0.13665 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43036 | 0.43036 | 0.43036 | 0.0 | 0.29 Other | | 0.0759 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75634e+06 ave 1.75634e+06 max 1.75634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756338 Ave neighs/atom = 439.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.75407795043, Press = -0.542211035475061 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 290.85482 -11540.402 0 -11390.056 -1199.9656 66488.837 60000 294.05609 -11542.189 0 -11390.188 -698.39987 66438.498 Loop time of 145.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.512 hours/ns, 6.857 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.11 | 145.11 | 145.11 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25344 | 0.25344 | 0.25344 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37214 | 0.37214 | 0.37214 | 0.0 | 0.26 Other | | 0.1128 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75197e+06 ave 1.75197e+06 max 1.75197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1751968 Ave neighs/atom = 437.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772919435594, Press = 0.21253639025224 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 294.05609 -11542.189 0 -11390.188 -698.39987 66438.498 61000 301.22313 -11539.525 0 -11383.82 295.96059 66365.275 Loop time of 145.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.453 hours/ns, 6.867 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.88 | 144.88 | 144.88 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17536 | 0.17536 | 0.17536 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42961 | 0.42961 | 0.42961 | 0.0 | 0.30 Other | | 0.149 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75394e+06 ave 1.75394e+06 max 1.75394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753938 Ave neighs/atom = 438.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795759333422, Press = 0.114707873011553 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 301.22313 -11539.525 0 -11383.82 295.96059 66365.275 62000 288.30499 -11542.513 0 -11393.485 194.09976 66354.167 Loop time of 145.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.487 hours/ns, 6.861 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.06 | 145.06 | 145.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14276 | 0.14276 | 0.14276 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44083 | 0.44083 | 0.44083 | 0.0 | 0.30 Other | | 0.1084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75653e+06 ave 1.75653e+06 max 1.75653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756529 Ave neighs/atom = 439.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.777823987497, Press = -0.127286927535722 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 288.30499 -11542.513 0 -11393.485 194.09976 66354.167 63000 291.20408 -11538.072 0 -11387.545 86.356371 66382.738 Loop time of 145.543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.594 ns/day, 40.429 hours/ns, 6.871 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.78 | 144.78 | 144.78 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24081 | 0.24081 | 0.24081 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46001 | 0.46001 | 0.46001 | 0.0 | 0.32 Other | | 0.06368 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75702e+06 ave 1.75702e+06 max 1.75702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757020 Ave neighs/atom = 439.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772982631561, Press = -0.279923772592689 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 291.20408 -11538.072 0 -11387.545 86.356371 66382.738 64000 292.59508 -11537.479 0 -11386.234 -141.26872 66406.965 Loop time of 145.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.481 hours/ns, 6.862 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.12 | 145.12 | 145.12 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.10 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.41682 | 0.41682 | 0.41682 | 0.0 | 0.29 Other | | 0.05115 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75588e+06 ave 1.75588e+06 max 1.75588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755883 Ave neighs/atom = 438.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746888846001, Press = -0.195787250146525 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 292.59508 -11537.479 0 -11386.234 -141.26872 66406.965 65000 290.88214 -11540 0 -11389.64 -146.51781 66395.069 Loop time of 145.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.514 hours/ns, 6.856 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.2 | 145.2 | 145.2 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19605 | 0.19605 | 0.19605 | 0.0 | 0.13 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.37286 | 0.37286 | 0.37286 | 0.0 | 0.26 Other | | 0.07983 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75547e+06 ave 1.75547e+06 max 1.75547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755474 Ave neighs/atom = 438.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760853725137, Press = 0.075330177804614 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 290.88214 -11540 0 -11389.64 -146.51781 66395.069 66000 292.78896 -11536.743 0 -11385.398 651.07888 66338.579 Loop time of 145.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.442 hours/ns, 6.869 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.77 | 144.77 | 144.77 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20777 | 0.20777 | 0.20777 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51429 | 0.51429 | 0.51429 | 0.0 | 0.35 Other | | 0.09588 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75503e+06 ave 1.75503e+06 max 1.75503e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755028 Ave neighs/atom = 438.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780030139691, Press = 0.0935391190610757 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 292.78896 -11536.743 0 -11385.398 651.07888 66338.579 67000 294.49756 -11541.911 0 -11389.682 693.98976 66315.206 Loop time of 145.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.481 hours/ns, 6.862 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.99 | 144.99 | 144.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19208 | 0.19208 | 0.19208 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.44058 | 0.44058 | 0.44058 | 0.0 | 0.30 Other | | 0.108 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75791e+06 ave 1.75791e+06 max 1.75791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757912 Ave neighs/atom = 439.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788679819931, Press = -0.462942986959816 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 294.49756 -11541.911 0 -11389.682 693.98976 66315.206 68000 290.72523 -11538.561 0 -11388.282 -367.1578 66420.016 Loop time of 145.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.508 hours/ns, 6.857 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.22 | 145.22 | 145.22 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36367 | 0.36367 | 0.36367 | 0.0 | 0.25 Other | | 0.1 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.758e+06 ave 1.758e+06 max 1.758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758005 Ave neighs/atom = 439.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757147101328, Press = -0.819017560092154 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 290.72523 -11538.561 0 -11388.282 -367.1578 66420.016 69000 288.57313 -11537.259 0 -11388.092 -1492.3565 66523.42 Loop time of 145.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.498 hours/ns, 6.859 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.99 | 144.99 | 144.99 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.245 | 0.245 | 0.245 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47066 | 0.47066 | 0.47066 | 0.0 | 0.32 Other | | 0.08357 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75507e+06 ave 1.75507e+06 max 1.75507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755068 Ave neighs/atom = 438.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764165331952, Press = -0.180803512517906 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 288.57313 -11537.259 0 -11388.092 -1492.3565 66523.42 70000 294.83937 -11534.233 0 -11381.827 -252.53291 66429.604 Loop time of 146.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.559 hours/ns, 6.849 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.29 | 145.29 | 145.29 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2132 | 0.2132 | 0.2132 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39725 | 0.39725 | 0.39725 | 0.0 | 0.27 Other | | 0.1088 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75039e+06 ave 1.75039e+06 max 1.75039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1750390 Ave neighs/atom = 437.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788192806916, Press = 0.275214960576552 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 294.83937 -11534.233 0 -11381.827 -252.53291 66429.604 71000 292.69107 -11542.349 0 -11391.054 416.47165 66335.657 Loop time of 146.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.578 hours/ns, 6.845 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.38 | 145.38 | 145.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23484 | 0.23484 | 0.23484 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38885 | 0.38885 | 0.38885 | 0.0 | 0.27 Other | | 0.07587 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7551e+06 ave 1.7551e+06 max 1.7551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755101 Ave neighs/atom = 438.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.806162142796, Press = -0.0521495565714567 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 292.69107 -11542.349 0 -11391.054 416.47165 66335.657 72000 295.12229 -11537.871 0 -11385.319 225.46183 66371.24 Loop time of 145.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.499 hours/ns, 6.859 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.13 | 145.13 | 145.13 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2162 | 0.2162 | 0.2162 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35902 | 0.35902 | 0.35902 | 0.0 | 0.25 Other | | 0.08751 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75672e+06 ave 1.75672e+06 max 1.75672e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756721 Ave neighs/atom = 439.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791260805348, Press = -0.363099311870776 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 295.12229 -11537.871 0 -11385.319 225.46183 66371.24 73000 293.02236 -11541.853 0 -11390.387 -640.36058 66432.56 Loop time of 145.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.534 hours/ns, 6.853 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.28 | 145.28 | 145.28 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19668 | 0.19668 | 0.19668 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34741 | 0.34741 | 0.34741 | 0.0 | 0.24 Other | | 0.09643 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75624e+06 ave 1.75624e+06 max 1.75624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756236 Ave neighs/atom = 439.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779542228364, Press = -0.466096602894985 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 293.02236 -11541.853 0 -11390.387 -640.36058 66432.56 74000 300.72052 -11538.825 0 -11383.379 -1714.77 66547.611 Loop time of 145.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.461 hours/ns, 6.865 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.84 | 144.84 | 144.84 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23835 | 0.23835 | 0.23835 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46944 | 0.46944 | 0.46944 | 0.0 | 0.32 Other | | 0.1161 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75478e+06 ave 1.75478e+06 max 1.75478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754779 Ave neighs/atom = 438.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808552476178, Press = 0.216691922461053 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 300.72052 -11538.825 0 -11383.379 -1714.77 66547.611 75000 289.92164 -11538.362 0 -11388.499 504.36592 66341.986 Loop time of 145.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.511 hours/ns, 6.857 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.13 | 145.13 | 145.13 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18389 | 0.18389 | 0.18389 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38915 | 0.38915 | 0.38915 | 0.0 | 0.27 Other | | 0.1329 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.74932e+06 ave 1.74932e+06 max 1.74932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1749316 Ave neighs/atom = 437.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831859887282, Press = 0.48418218448727 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 289.92164 -11538.362 0 -11388.499 504.36592 66341.986 76000 295.9151 -11540.698 0 -11387.736 870.60338 66303.772 Loop time of 139.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.618 ns/day, 38.845 hours/ns, 7.151 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.09 | 139.09 | 139.09 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15536 | 0.15536 | 0.15536 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48687 | 0.48687 | 0.48687 | 0.0 | 0.35 Other | | 0.1126 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75762e+06 ave 1.75762e+06 max 1.75762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757618 Ave neighs/atom = 439.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843545573921, Press = -0.163271647884747 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 295.9151 -11540.698 0 -11387.736 870.60338 66303.772 77000 289.22816 -11537.814 0 -11388.308 201.99864 66371.948 Loop time of 97.4169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.060 hours/ns, 10.265 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.948 | 96.948 | 96.948 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12621 | 0.12621 | 0.12621 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27512 | 0.27512 | 0.27512 | 0.0 | 0.28 Other | | 0.0679 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75684e+06 ave 1.75684e+06 max 1.75684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756836 Ave neighs/atom = 439.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830618356017, Press = -0.540293462505472 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 289.22816 -11537.814 0 -11388.308 201.99864 66371.948 78000 290.5643 -11542.301 0 -11392.106 -913.33689 66453.707 Loop time of 97.5591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.100 hours/ns, 10.250 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.005 | 97.005 | 97.005 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16292 | 0.16292 | 0.16292 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3072 | 0.3072 | 0.3072 | 0.0 | 0.31 Other | | 0.08388 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7562e+06 ave 1.7562e+06 max 1.7562e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756199 Ave neighs/atom = 439.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825632517683, Press = -0.374286463288238 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 290.5643 -11542.301 0 -11392.106 -913.33689 66453.707 79000 291.18855 -11536.85 0 -11386.332 -417.17712 66431.842 Loop time of 97.2715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.020 hours/ns, 10.281 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.72 | 96.72 | 96.72 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.143 | 0.143 | 0.143 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34883 | 0.34883 | 0.34883 | 0.0 | 0.36 Other | | 0.05958 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75196e+06 ave 1.75196e+06 max 1.75196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1751957 Ave neighs/atom = 437.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8094924526, Press = 0.170891956171854 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 291.18855 -11536.85 0 -11386.332 -417.17712 66431.842 80000 294.75558 -11541.484 0 -11389.121 223.55421 66360.298 Loop time of 97.4366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.066 hours/ns, 10.263 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.926 | 96.926 | 96.926 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.11 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.32394 | 0.32394 | 0.32394 | 0.0 | 0.33 Other | | 0.07551 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75456e+06 ave 1.75456e+06 max 1.75456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754565 Ave neighs/atom = 438.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823856278674, Press = -0.0232926754766311 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 294.75558 -11541.484 0 -11389.121 223.55421 66360.298 81000 287.07026 -11540.088 0 -11391.698 264.91839 66354.288 Loop time of 97.4001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.056 hours/ns, 10.267 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.899 | 96.899 | 96.899 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29889 | 0.29889 | 0.29889 | 0.0 | 0.31 Other | | 0.08404 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75537e+06 ave 1.75537e+06 max 1.75537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755373 Ave neighs/atom = 438.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80876107244, Press = -0.167867063141544 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 287.07026 -11540.088 0 -11391.698 264.91839 66354.288 82000 296.15963 -11538.798 0 -11385.71 12.829353 66389.11 Loop time of 97.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.054 hours/ns, 10.268 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.89 | 96.89 | 96.89 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14591 | 0.14591 | 0.14591 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30687 | 0.30687 | 0.30687 | 0.0 | 0.32 Other | | 0.05102 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75712e+06 ave 1.75712e+06 max 1.75712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757121 Ave neighs/atom = 439.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803043764956, Press = -0.214012059869114 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 296.15963 -11538.798 0 -11385.71 12.829353 66389.11 83000 286.45841 -11543.238 0 -11395.165 -29.913793 66367.495 Loop time of 97.3737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.048 hours/ns, 10.270 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.887 | 96.887 | 96.887 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27512 | 0.27512 | 0.27512 | 0.0 | 0.28 Other | | 0.09264 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7541e+06 ave 1.7541e+06 max 1.7541e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754095 Ave neighs/atom = 438.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789667614197, Press = -0.230107798378949 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 286.45841 -11543.238 0 -11395.165 -29.913793 66367.495 84000 295.10517 -11538.768 0 -11386.224 -463.60106 66429.563 Loop time of 97.3216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.034 hours/ns, 10.275 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.812 | 96.812 | 96.812 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11847 | 0.11847 | 0.11847 | 0.0 | 0.12 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.30704 | 0.30704 | 0.30704 | 0.0 | 0.32 Other | | 0.08436 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75658e+06 ave 1.75658e+06 max 1.75658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756582 Ave neighs/atom = 439.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783585742232, Press = -0.185027160554281 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 295.10517 -11538.768 0 -11386.224 -463.60106 66429.563 85000 283.31653 -11538.307 0 -11391.857 -278.02667 66404.656 Loop time of 97.4821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.078 hours/ns, 10.258 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.02 | 97.02 | 97.02 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25052 | 0.25052 | 0.25052 | 0.0 | 0.26 Other | | 0.07629 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75296e+06 ave 1.75296e+06 max 1.75296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1752964 Ave neighs/atom = 438.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.771029415763, Press = 0.172530677287773 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 283.31653 -11538.307 0 -11391.857 -278.02667 66404.656 86000 299.78989 -11538.348 0 -11383.383 953.65942 66307.34 Loop time of 97.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.067 hours/ns, 10.262 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.978 | 96.978 | 96.978 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27933 | 0.27933 | 0.27933 | 0.0 | 0.29 Other | | 0.0674 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75556e+06 ave 1.75556e+06 max 1.75556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755564 Ave neighs/atom = 438.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775816659539, Press = 0.167746022693512 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 299.78989 -11538.348 0 -11383.383 953.65942 66307.34 87000 288.75147 -11539.453 0 -11390.194 1057.341 66286.915 Loop time of 97.3415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.039 hours/ns, 10.273 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.847 | 96.847 | 96.847 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14339 | 0.14339 | 0.14339 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27438 | 0.27438 | 0.27438 | 0.0 | 0.28 Other | | 0.07628 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75724e+06 ave 1.75724e+06 max 1.75724e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757242 Ave neighs/atom = 439.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788199047896, Press = -0.425484632416595 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 288.75147 -11539.453 0 -11390.194 1057.341 66286.915 88000 298.60288 -11540.455 0 -11386.104 -308.07914 66413.808 Loop time of 97.3464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.041 hours/ns, 10.273 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.915 | 96.915 | 96.915 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11798 | 0.11798 | 0.11798 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26213 | 0.26213 | 0.26213 | 0.0 | 0.27 Other | | 0.05096 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75873e+06 ave 1.75873e+06 max 1.75873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758727 Ave neighs/atom = 439.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779327718731, Press = -0.377600853111 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 298.60288 -11540.455 0 -11386.104 -308.07914 66413.808 89000 290.57158 -11537.2 0 -11387.001 -234.8602 66411.491 Loop time of 97.4284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.063 hours/ns, 10.264 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.976 | 96.976 | 96.976 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13458 | 0.13458 | 0.13458 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26671 | 0.26671 | 0.26671 | 0.0 | 0.27 Other | | 0.05136 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75499e+06 ave 1.75499e+06 max 1.75499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754994 Ave neighs/atom = 438.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.771360090339, Press = -0.124032346452193 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 290.57158 -11537.2 0 -11387.001 -234.8602 66411.491 90000 293.39873 -11539.974 0 -11388.313 1.3066072 66381.875 Loop time of 97.3011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.028 hours/ns, 10.277 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.758 | 96.758 | 96.758 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15932 | 0.15932 | 0.15932 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32419 | 0.32419 | 0.32419 | 0.0 | 0.33 Other | | 0.0599 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75419e+06 ave 1.75419e+06 max 1.75419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754194 Ave neighs/atom = 438.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796109385805, Press = -0.0731552776180264 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 293.39873 -11539.974 0 -11388.313 1.3066072 66381.875 91000 298.41108 -11537.6 0 -11383.348 370.31873 66362.095 Loop time of 97.3095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.030 hours/ns, 10.276 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.864 | 96.864 | 96.864 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2504 | 0.2504 | 0.2504 | 0.0 | 0.26 Other | | 0.07628 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7561e+06 ave 1.7561e+06 max 1.7561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756099 Ave neighs/atom = 439.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810304562029, Press = -0.119717140988317 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 298.41108 -11537.6 0 -11383.348 370.31873 66362.095 92000 289.85682 -11544.555 0 -11394.724 59.381972 66358.257 Loop time of 97.3022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.028 hours/ns, 10.277 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.843 | 96.843 | 96.843 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.13 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.28225 | 0.28225 | 0.28225 | 0.0 | 0.29 Other | | 0.05068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75567e+06 ave 1.75567e+06 max 1.75567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755666 Ave neighs/atom = 438.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.806318933527, Press = -0.500268266170054 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 289.85682 -11544.555 0 -11394.724 59.381972 66358.257 93000 289.76284 -11536.281 0 -11386.499 -876.30755 66473.875 Loop time of 97.3361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.038 hours/ns, 10.274 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.919 | 96.919 | 96.919 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094646 | 0.094646 | 0.094646 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26262 | 0.26262 | 0.26262 | 0.0 | 0.27 Other | | 0.05976 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75758e+06 ave 1.75758e+06 max 1.75758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757581 Ave neighs/atom = 439.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798578850401, Press = -0.28155073640502 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 289.76284 -11536.281 0 -11386.499 -876.30755 66473.875 94000 289.60178 -11537.386 0 -11387.687 -420.44271 66427.206 Loop time of 97.3163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.032 hours/ns, 10.276 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.817 | 96.817 | 96.817 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16721 | 0.16721 | 0.16721 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27367 | 0.27367 | 0.27367 | 0.0 | 0.28 Other | | 0.05887 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75168e+06 ave 1.75168e+06 max 1.75168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1751683 Ave neighs/atom = 437.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800337269527, Press = 0.181662340149927 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 289.60178 -11537.386 0 -11387.687 -420.44271 66427.206 95000 298.7659 -11538.25 0 -11383.815 674.86412 66333.163 Loop time of 97.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.064 hours/ns, 10.264 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.936 | 96.936 | 96.936 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31505 | 0.31505 | 0.31505 | 0.0 | 0.32 Other | | 0.05963 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75489e+06 ave 1.75489e+06 max 1.75489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754886 Ave neighs/atom = 438.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807640543651, Press = 0.0597158119494156 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 298.7659 -11538.25 0 -11383.815 674.86412 66333.163 96000 290.99326 -11539.042 0 -11388.624 563.26247 66335.083 Loop time of 97.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.039 hours/ns, 10.273 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.854 | 96.854 | 96.854 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30038 | 0.30038 | 0.30038 | 0.0 | 0.31 Other | | 0.06016 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75584e+06 ave 1.75584e+06 max 1.75584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755842 Ave neighs/atom = 438.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807914128068, Press = -0.302342964636942 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 290.99326 -11539.042 0 -11388.624 563.26247 66335.083 97000 293.24106 -11539.314 0 -11387.734 -275.2665 66408.429 Loop time of 97.4471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.069 hours/ns, 10.262 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.927 | 96.927 | 96.927 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31633 | 0.31633 | 0.31633 | 0.0 | 0.32 Other | | 0.06865 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75779e+06 ave 1.75779e+06 max 1.75779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757792 Ave neighs/atom = 439.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81292733283, Press = -0.309161061162786 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 293.24106 -11539.314 0 -11387.734 -275.2665 66408.429 98000 291.38132 -11534.208 0 -11383.59 -386.62673 66438.793 Loop time of 97.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.071 hours/ns, 10.261 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.937 | 96.937 | 96.937 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31592 | 0.31592 | 0.31592 | 0.0 | 0.32 Other | | 0.07576 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75394e+06 ave 1.75394e+06 max 1.75394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753937 Ave neighs/atom = 438.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807732272533, Press = -0.10851580592868 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 291.38132 -11534.208 0 -11383.59 -386.62673 66438.793 99000 290.55864 -11539.296 0 -11389.103 -24.062545 66387.676 Loop time of 97.3248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.035 hours/ns, 10.275 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.85 | 96.85 | 96.85 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12526 | 0.12526 | 0.12526 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28266 | 0.28266 | 0.28266 | 0.0 | 0.29 Other | | 0.06658 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75315e+06 ave 1.75315e+06 max 1.75315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753154 Ave neighs/atom = 438.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817310855774, Press = -0.0448215097800324 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 290.55864 -11539.296 0 -11389.103 -24.062545 66387.676 100000 298.30501 -11540.909 0 -11386.712 211.58418 66365.989 Loop time of 97.3974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.055 hours/ns, 10.267 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.895 | 96.895 | 96.895 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28309 | 0.28309 | 0.28309 | 0.0 | 0.29 Other | | 0.07588 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75552e+06 ave 1.75552e+06 max 1.75552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755524 Ave neighs/atom = 438.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842307154092, Press = -0.0560868619495936 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 298.30501 -11540.909 0 -11386.712 211.58418 66365.989 101000 296.3187 -11537.958 0 -11384.788 768.63123 66326.673 Loop time of 97.3925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.053 hours/ns, 10.268 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.965 | 96.965 | 96.965 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25843 | 0.25843 | 0.25843 | 0.0 | 0.27 Other | | 0.0593 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75592e+06 ave 1.75592e+06 max 1.75592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755917 Ave neighs/atom = 438.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851519086796, Press = -0.224981713938198 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 296.3187 -11537.958 0 -11384.788 768.63123 66326.673 102000 295.29855 -11541.106 0 -11388.463 -144.6863 66394.867 Loop time of 97.2785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.022 hours/ns, 10.280 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.794 | 96.794 | 96.794 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13478 | 0.13478 | 0.13478 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26622 | 0.26622 | 0.26622 | 0.0 | 0.27 Other | | 0.0838 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75772e+06 ave 1.75772e+06 max 1.75772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757720 Ave neighs/atom = 439.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877536242292, Press = -0.627195803045448 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 295.29855 -11541.106 0 -11388.463 -144.6863 66394.867 103000 298.1574 -11540.014 0 -11385.894 -1296.4463 66503.286 Loop time of 97.2983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.027 hours/ns, 10.278 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.871 | 96.871 | 96.871 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26667 | 0.26667 | 0.26667 | 0.0 | 0.27 Other | | 0.05073 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75471e+06 ave 1.75471e+06 max 1.75471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754710 Ave neighs/atom = 438.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87563773669, Press = -0.272405512200397 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 298.1574 -11540.014 0 -11385.894 -1296.4463 66503.286 104000 289.58314 -11537.852 0 -11388.163 -293.79919 66414.179 Loop time of 97.3456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.040 hours/ns, 10.273 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.865 | 96.865 | 96.865 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1347 | 0.1347 | 0.1347 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28655 | 0.28655 | 0.28655 | 0.0 | 0.29 Other | | 0.05937 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75245e+06 ave 1.75245e+06 max 1.75245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1752453 Ave neighs/atom = 438.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873947445963, Press = 0.0558621131019333 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 289.58314 -11537.852 0 -11388.163 -293.79919 66414.179 105000 295.07784 -11538.079 0 -11385.55 255.94067 66369.736 Loop time of 97.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.041 hours/ns, 10.273 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.865 | 96.865 | 96.865 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13866 | 0.13866 | 0.13866 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29113 | 0.29113 | 0.29113 | 0.0 | 0.30 Other | | 0.05147 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75337e+06 ave 1.75337e+06 max 1.75337e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753367 Ave neighs/atom = 438.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878731461722, Press = -0.0696146631853539 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 295.07784 -11538.079 0 -11385.55 255.94067 66369.736 106000 300.4772 -11540.042 0 -11384.722 166.45881 66372.215 Loop time of 97.4633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.073 hours/ns, 10.260 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.962 | 96.962 | 96.962 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31569 | 0.31569 | 0.31569 | 0.0 | 0.32 Other | | 0.07139 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75725e+06 ave 1.75725e+06 max 1.75725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757253 Ave neighs/atom = 439.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878965956448, Press = -0.147739318110279 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 300.4772 -11540.042 0 -11384.722 166.45881 66372.215 107000 288.07518 -11539.583 0 -11390.674 124.52532 66369.959 Loop time of 97.4353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.065 hours/ns, 10.263 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.957 | 96.957 | 96.957 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13521 | 0.13521 | 0.13521 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26652 | 0.26652 | 0.26652 | 0.0 | 0.27 Other | | 0.07609 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75446e+06 ave 1.75446e+06 max 1.75446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754462 Ave neighs/atom = 438.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88071349909, Press = -0.301089203178409 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 288.07518 -11539.583 0 -11390.674 124.52532 66369.959 108000 294.14285 -11536.843 0 -11384.798 -1078.3192 66494.836 Loop time of 97.3952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.054 hours/ns, 10.267 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.869 | 96.869 | 96.869 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15947 | 0.15947 | 0.15947 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31541 | 0.31541 | 0.31541 | 0.0 | 0.32 Other | | 0.05123 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75676e+06 ave 1.75676e+06 max 1.75676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756758 Ave neighs/atom = 439.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.878648321454, Press = -0.397401001505296 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 294.14285 -11536.843 0 -11384.798 -1078.3192 66494.836 109000 286.91646 -11543.622 0 -11395.311 -1129.6425 66465.47 Loop time of 97.1402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.983 hours/ns, 10.294 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.623 | 96.623 | 96.623 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10218 | 0.10218 | 0.10218 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36455 | 0.36455 | 0.36455 | 0.0 | 0.38 Other | | 0.05078 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75099e+06 ave 1.75099e+06 max 1.75099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1750990 Ave neighs/atom = 437.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868957432575, Press = 0.175156811795392 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 286.91646 -11543.622 0 -11395.311 -1129.6425 66465.47 110000 296.80827 -11539.23 0 -11385.807 387.4758 66353.033 Loop time of 97.3925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.053 hours/ns, 10.268 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.956 | 96.956 | 96.956 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24264 | 0.24264 | 0.24264 | 0.0 | 0.25 Other | | 0.08392 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75363e+06 ave 1.75363e+06 max 1.75363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753634 Ave neighs/atom = 438.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861843448935, Press = 0.10210588418675 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 296.80827 -11539.23 0 -11385.807 387.4758 66353.033 111000 287.32858 -11539.723 0 -11391.2 592.01673 66326.735 Loop time of 97.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.067 hours/ns, 10.263 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.904 | 96.904 | 96.904 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19202 | 0.19202 | 0.19202 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27421 | 0.27421 | 0.27421 | 0.0 | 0.28 Other | | 0.07115 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75658e+06 ave 1.75658e+06 max 1.75658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756580 Ave neighs/atom = 439.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84734140688, Press = -0.184641429171343 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 287.32858 -11539.723 0 -11391.2 592.01673 66326.735 112000 290.93585 -11539.852 0 -11389.464 -58.045725 66387.332 Loop time of 97.4485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.069 hours/ns, 10.262 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.925 | 96.925 | 96.925 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13365 | 0.13365 | 0.13365 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32311 | 0.32311 | 0.32311 | 0.0 | 0.33 Other | | 0.06697 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75764e+06 ave 1.75764e+06 max 1.75764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757640 Ave neighs/atom = 439.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851298273868, Press = -0.316709705807654 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 290.93585 -11539.852 0 -11389.464 -58.045725 66387.332 113000 289.23189 -11537.961 0 -11388.454 -531.42559 66435.43 Loop time of 97.2145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.004 hours/ns, 10.287 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.738 | 96.738 | 96.738 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15834 | 0.15834 | 0.15834 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2584 | 0.2584 | 0.2584 | 0.0 | 0.27 Other | | 0.05937 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75557e+06 ave 1.75557e+06 max 1.75557e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755572 Ave neighs/atom = 438.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851804706432, Press = -0.207256770965101 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 289.23189 -11537.961 0 -11388.454 -531.42559 66435.43 114000 293.90682 -11538.365 0 -11386.442 -646.92944 66448.066 Loop time of 97.3529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.042 hours/ns, 10.272 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.909 | 96.909 | 96.909 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1179 | 0.1179 | 0.1179 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27426 | 0.27426 | 0.27426 | 0.0 | 0.28 Other | | 0.05124 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75353e+06 ave 1.75353e+06 max 1.75353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753534 Ave neighs/atom = 438.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85733165887, Press = 0.234795596572194 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 293.90682 -11538.365 0 -11386.442 -646.92944 66448.066 115000 294.66131 -11537.369 0 -11385.056 1100.7434 66294.797 Loop time of 97.2272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.008 hours/ns, 10.285 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.789 | 96.789 | 96.789 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.13 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24186 | 0.24186 | 0.24186 | 0.0 | 0.25 Other | | 0.06807 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75412e+06 ave 1.75412e+06 max 1.75412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754120 Ave neighs/atom = 438.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859276985899, Press = 0.183079725749209 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 294.66131 -11537.369 0 -11385.056 1100.7434 66294.797 116000 283.23678 -11543.481 0 -11397.073 733.37338 66296.435 Loop time of 97.2903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.025 hours/ns, 10.279 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.806 | 96.806 | 96.806 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12615 | 0.12615 | 0.12615 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28226 | 0.28226 | 0.28226 | 0.0 | 0.29 Other | | 0.07573 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7574e+06 ave 1.7574e+06 max 1.7574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757395 Ave neighs/atom = 439.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853461086183, Press = -0.295362861433827 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 283.23678 -11543.481 0 -11397.073 733.37338 66296.435 117000 298.00049 -11541.168 0 -11387.128 -352.39743 66414.299 Loop time of 97.2726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.020 hours/ns, 10.280 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.804 | 96.804 | 96.804 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28262 | 0.28262 | 0.28262 | 0.0 | 0.29 Other | | 0.0674 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75917e+06 ave 1.75917e+06 max 1.75917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1759169 Ave neighs/atom = 439.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840688326935, Press = -0.322401938316204 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 298.00049 -11541.168 0 -11387.128 -352.39743 66414.299 118000 295.42659 -11541.476 0 -11388.767 -871.55042 66457.439 Loop time of 97.3986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.055 hours/ns, 10.267 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.937 | 96.937 | 96.937 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13571 | 0.13571 | 0.13571 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25836 | 0.25836 | 0.25836 | 0.0 | 0.27 Other | | 0.06787 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7537e+06 ave 1.7537e+06 max 1.7537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753699 Ave neighs/atom = 438.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840605343937, Press = -0.105503019649833 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 295.42659 -11541.476 0 -11388.767 -871.55042 66457.439 119000 291.78094 -11535.122 0 -11384.297 -10.086191 66401.313 Loop time of 97.3198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.033 hours/ns, 10.275 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.877 | 96.877 | 96.877 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24139 | 0.24139 | 0.24139 | 0.0 | 0.25 Other | | 0.08345 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75363e+06 ave 1.75363e+06 max 1.75363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753627 Ave neighs/atom = 438.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85578319709, Press = 0.14545407507534 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 291.78094 -11535.122 0 -11384.297 -10.086191 66401.313 120000 292.45267 -11539.1 0 -11387.928 960.68444 66300.8 Loop time of 97.1501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.986 hours/ns, 10.293 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.701 | 96.701 | 96.701 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27438 | 0.27438 | 0.27438 | 0.0 | 0.28 Other | | 0.04313 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.7537e+06 ave 1.7537e+06 max 1.7537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753700 Ave neighs/atom = 438.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864765724019, Press = -0.0566536372041817 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 292.45267 -11539.1 0 -11387.928 960.68444 66300.8 121000 293.44136 -11538.761 0 -11387.077 492.56545 66343.569 Loop time of 97.3043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.029 hours/ns, 10.277 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.828 | 96.828 | 96.828 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26613 | 0.26613 | 0.26613 | 0.0 | 0.27 Other | | 0.0591 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75802e+06 ave 1.75802e+06 max 1.75802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1758023 Ave neighs/atom = 439.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885387083728, Press = -0.359553298272434 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 293.44136 -11538.761 0 -11387.077 492.56545 66343.569 122000 295.7353 -11541.654 0 -11388.785 -752.81303 66446.793 Loop time of 97.3376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.038 hours/ns, 10.274 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.848 | 96.848 | 96.848 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14289 | 0.14289 | 0.14289 | 0.0 | 0.15 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28703 | 0.28703 | 0.28703 | 0.0 | 0.29 Other | | 0.05926 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75607e+06 ave 1.75607e+06 max 1.75607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756068 Ave neighs/atom = 439.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895489423076, Press = -0.353829305638919 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 295.7353 -11541.654 0 -11388.785 -752.81303 66446.793 123000 299.30843 -11538.954 0 -11384.238 -1042.7808 66486.655 Loop time of 97.2456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.013 hours/ns, 10.283 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.737 | 96.737 | 96.737 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31494 | 0.31494 | 0.31494 | 0.0 | 0.32 Other | | 0.08349 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75307e+06 ave 1.75307e+06 max 1.75307e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753067 Ave neighs/atom = 438.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912783821302, Press = -0.0385706596237566 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 299.30843 -11538.954 0 -11384.238 -1042.7808 66486.655 124000 291.9698 -11540.788 0 -11389.865 171.81587 66363.426 Loop time of 97.2707 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.020 hours/ns, 10.281 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.803 | 96.803 | 96.803 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1427 | 0.1427 | 0.1427 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27376 | 0.27376 | 0.27376 | 0.0 | 0.28 Other | | 0.051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75229e+06 ave 1.75229e+06 max 1.75229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1752293 Ave neighs/atom = 438.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91856339904, Press = 0.136496010377308 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 291.9698 -11540.788 0 -11389.865 171.81587 66363.426 125000 291.19552 -11537.571 0 -11387.049 771.77808 66321.909 Loop time of 97.2897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.025 hours/ns, 10.279 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.854 | 96.854 | 96.854 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23763 | 0.23763 | 0.23763 | 0.0 | 0.24 Other | | 0.07983 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75625e+06 ave 1.75625e+06 max 1.75625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756250 Ave neighs/atom = 439.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922850560869, Press = -0.0838785624599493 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 291.19552 -11537.571 0 -11387.049 771.77808 66321.909 126000 287.652 -11541.576 0 -11392.885 276.61409 66347.655 Loop time of 97.2941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.026 hours/ns, 10.278 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.841 | 96.841 | 96.841 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27496 | 0.27496 | 0.27496 | 0.0 | 0.28 Other | | 0.05919 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75776e+06 ave 1.75776e+06 max 1.75776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757759 Ave neighs/atom = 439.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915409584402, Press = -0.256517564012477 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 287.652 -11541.576 0 -11392.885 276.61409 66347.655 127000 294.70181 -11536.584 0 -11384.249 -317.44914 66425.664 Loop time of 97.3028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.029 hours/ns, 10.277 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.89 | 96.89 | 96.89 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23409 | 0.23409 | 0.23409 | 0.0 | 0.24 Other | | 0.06003 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75639e+06 ave 1.75639e+06 max 1.75639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756391 Ave neighs/atom = 439.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916633163377, Press = -0.220665008324171 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 294.70181 -11536.584 0 -11384.249 -317.44914 66425.664 128000 293.75579 -11541.086 0 -11389.24 -446.53162 66420.552 Loop time of 97.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.070 hours/ns, 10.261 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.919 | 96.919 | 96.919 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34004 | 0.34004 | 0.34004 | 0.0 | 0.35 Other | | 0.08431 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75514e+06 ave 1.75514e+06 max 1.75514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755143 Ave neighs/atom = 438.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937333456748, Press = -0.105529522039375 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 293.75579 -11541.086 0 -11389.24 -446.53162 66420.552 129000 299.46153 -11538.829 0 -11384.034 27.311071 66389.998 Loop time of 97.2964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.027 hours/ns, 10.278 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.745 | 96.745 | 96.745 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13913 | 0.13913 | 0.13913 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31991 | 0.31991 | 0.31991 | 0.0 | 0.33 Other | | 0.09238 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75465e+06 ave 1.75465e+06 max 1.75465e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754648 Ave neighs/atom = 438.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941822525416, Press = 0.120936584337733 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 299.46153 -11538.829 0 -11384.034 27.311071 66389.998 130000 292.86009 -11539.393 0 -11388.01 1322.0132 66268.27 Loop time of 97.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.038 hours/ns, 10.274 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.843 | 96.843 | 96.843 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12602 | 0.12602 | 0.12602 | 0.0 | 0.13 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31531 | 0.31531 | 0.31531 | 0.0 | 0.32 Other | | 0.05115 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75618e+06 ave 1.75618e+06 max 1.75618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756185 Ave neighs/atom = 439.046 Neighbor list builds = 0 Dangerous builds = 0 66385.9499233424 ALL DONE Total wall time: 8:35:46