LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.22619 4.22619 4.22619 Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619) 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 = 18 ghost atom cutoff = 18 binsize = 9, bins = 5 5 5 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) = 20.27 | 20.27 | 20.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -105.63002 0 25.226082 1851.6852 75482.443 1000 253.62566 -29.610462 0 101.49151 3693.1235 111390.35 Loop time of 583.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.214 hours/ns, 1.712 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 579.44 | 579.44 | 579.44 | 0.0 | 99.22 Neigh | 3.931 | 3.931 | 3.931 | 0.0 | 0.67 Comm | 0.27957 | 0.27957 | 0.27957 | 0.0 | 0.05 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.28298 | 0.28298 | 0.28298 | 0.0 | 0.05 Other | | 0.03374 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17383 ave 17383 max 17383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.41336e+06 ave 2.41336e+06 max 2.41336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2413358 Ave neighs/atom = 603.34 Neighbor list builds = 18 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) = 20.27 | 20.27 | 20.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 253.62566 -29.610462 0 101.49151 3693.1235 111390.35 2000 254.67652 -25.657789 0 105.98739 1891.0072 151394.83 Loop time of 415.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.349 hours/ns, 2.408 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.33 | 411.33 | 411.33 | 0.0 | 99.05 Neigh | 3.2846 | 3.2846 | 3.2846 | 0.0 | 0.79 Comm | 0.20606 | 0.20606 | 0.20606 | 0.0 | 0.05 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.35996 | 0.35996 | 0.35996 | 0.0 | 0.09 Other | | 0.0741 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14982 ave 14982 max 14982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.75355e+06 ave 1.75355e+06 max 1.75355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753553 Ave neighs/atom = 438.388 Neighbor list builds = 19 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) = 20.27 | 20.27 | 20.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 254.67652 -25.657789 0 105.98739 1891.0072 151394.83 3000 252.57715 -21.312739 0 109.24725 1182.3745 193993.96 Loop time of 307.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.281 ns/day, 85.319 hours/ns, 3.256 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.3 | 304.3 | 304.3 | 0.0 | 99.07 Neigh | 2.3283 | 2.3283 | 2.3283 | 0.0 | 0.76 Comm | 0.1143 | 0.1143 | 0.1143 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29407 | 0.29407 | 0.29407 | 0.0 | 0.10 Other | | 0.1091 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13251 ave 13251 max 13251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.34637e+06 ave 1.34637e+06 max 1.34637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1346371 Ave neighs/atom = 336.593 Neighbor list builds = 19 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) = 20.27 | 20.27 | 20.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 252.57715 -21.312739 0 109.24725 1182.3745 193993.96 4000 254.42455 -19.42446 0 112.09047 777.84651 241981.2 Loop time of 239.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.360 ns/day, 66.647 hours/ns, 4.168 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.54 | 237.54 | 237.54 | 0.0 | 99.00 Neigh | 1.9875 | 1.9875 | 1.9875 | 0.0 | 0.83 Comm | 0.10318 | 0.10318 | 0.10318 | 0.0 | 0.04 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28513 | 0.28513 | 0.28513 | 0.0 | 0.12 Other | | 0.01615 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11818 ave 11818 max 11818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.05389e+06 ave 1.05389e+06 max 1.05389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1053890 Ave neighs/atom = 263.473 Neighbor list builds = 19 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) = 20.27 | 20.27 | 20.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 254.42455 -19.42446 0 112.09047 777.84651 241981.2 5000 252.18217 -14.70878 0 115.64704 626.63972 297038.94 Loop time of 192.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.376 hours/ns, 5.204 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.97 | 189.97 | 189.97 | 0.0 | 98.87 Neigh | 1.522 | 1.522 | 1.522 | 0.0 | 0.79 Comm | 0.16601 | 0.16601 | 0.16601 | 0.0 | 0.09 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.44141 | 0.44141 | 0.44141 | 0.0 | 0.23 Other | | 0.04966 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10789 ave 10789 max 10789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 849472 ave 849472 max 849472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 849472 Ave neighs/atom = 212.368 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 251.656826486634, Press = 636.458597387328 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.27 | 20.27 | 20.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 252.18217 -14.70878 0 115.64704 626.63972 297038.94 6000 254.41588 -12.419819 0 119.09063 478.63788 361000.88 Loop time of 156.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.554 ns/day, 43.349 hours/ns, 6.408 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.37 | 154.37 | 154.37 | 0.0 | 98.92 Neigh | 1.2929 | 1.2929 | 1.2929 | 0.0 | 0.83 Comm | 0.092454 | 0.092454 | 0.092454 | 0.0 | 0.06 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.26532 | 0.26532 | 0.26532 | 0.0 | 0.17 Other | | 0.03196 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9743 ave 9743 max 9743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 688852 ave 688852 max 688852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688852 Ave neighs/atom = 172.213 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.920848828656, Press = 552.939173189574 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.27 | 20.27 | 20.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 254.41588 -12.419819 0 119.09063 478.63788 361000.88 7000 252.73718 -10.418562 0 120.22415 376.53335 435830.5 Loop time of 128.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.748 hours/ns, 7.770 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.19 | 127.19 | 127.19 | 0.0 | 98.83 Neigh | 1.0324 | 1.0324 | 1.0324 | 0.0 | 0.80 Comm | 0.094854 | 0.094854 | 0.094854 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29805 | 0.29805 | 0.29805 | 0.0 | 0.23 Other | | 0.07438 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9003 ave 9003 max 9003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 566630 ave 566630 max 566630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566630 Ave neighs/atom = 141.657 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.060475233139, Press = 493.987424901922 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.28 | 20.28 | 20.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 252.73718 -10.418562 0 120.22415 376.53335 435830.5 8000 251.02346 -8.7767745 0 120.98009 303.23911 522757.71 Loop time of 105.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.821 ns/day, 29.237 hours/ns, 9.501 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.94 | 103.94 | 103.94 | 0.0 | 98.75 Neigh | 0.87503 | 0.87503 | 0.87503 | 0.0 | 0.83 Comm | 0.12874 | 0.12874 | 0.12874 | 0.0 | 0.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27854 | 0.27854 | 0.27854 | 0.0 | 0.26 Other | | 0.0302 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8306 ave 8306 max 8306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 467432 ave 467432 max 467432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467432 Ave neighs/atom = 116.858 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.095674872794, Press = 444.073359224805 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.28 | 20.28 | 20.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 251.02346 -8.7767745 0 120.98009 303.23911 522757.71 9000 254.55515 -7.2430127 0 124.33942 252.2549 625218.22 Loop time of 87.4936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.304 hours/ns, 11.429 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.191 | 86.191 | 86.191 | 0.0 | 98.51 Neigh | 0.81414 | 0.81414 | 0.81414 | 0.0 | 0.93 Comm | 0.081096 | 0.081096 | 0.081096 | 0.0 | 0.09 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.36202 | 0.36202 | 0.36202 | 0.0 | 0.41 Other | | 0.04548 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7689 ave 7689 max 7689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 386697 ave 386697 max 386697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386697 Ave neighs/atom = 96.6743 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.172888993414, Press = 403.462060479376 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.28 | 20.28 | 20.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 254.55515 -7.2430127 0 124.33942 252.2549 625218.22 10000 254.42335 -5.9287326 0 125.58558 208.78289 745368.11 Loop time of 72.9538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.265 hours/ns, 13.707 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.671 | 71.671 | 71.671 | 0.0 | 98.24 Neigh | 0.79727 | 0.79727 | 0.79727 | 0.0 | 1.09 Comm | 0.090451 | 0.090451 | 0.090451 | 0.0 | 0.12 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.32924 | 0.32924 | 0.32924 | 0.0 | 0.45 Other | | 0.06622 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7107 ave 7107 max 7107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321685 ave 321685 max 321685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321685 Ave neighs/atom = 80.4213 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.150357707378, Press = 368.961555732972 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.28 | 20.28 | 20.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 254.42335 -5.9287326 0 125.58558 208.78289 745368.11 11000 255.12105 -5.1695282 0 126.70543 170.7153 885739.47 Loop time of 61.2284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.008 hours/ns, 16.332 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.123 | 60.123 | 60.123 | 0.0 | 98.19 Neigh | 0.6638 | 0.6638 | 0.6638 | 0.0 | 1.08 Comm | 0.073832 | 0.073832 | 0.073832 | 0.0 | 0.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.31443 | 0.31443 | 0.31443 | 0.0 | 0.51 Other | | 0.05329 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6440 ave 6440 max 6440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266909 ave 266909 max 266909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266909 Ave neighs/atom = 66.7272 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.120565874642, Press = 339.010736240609 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.28 | 20.28 | 20.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 255.12105 -5.1695282 0 126.70543 170.7153 885739.47 12000 257.80895 -4.1714889 0 129.09288 145.54518 1051229.2 Loop time of 51.6028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.334 hours/ns, 19.379 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.526 | 50.526 | 50.526 | 0.0 | 97.91 Neigh | 0.68147 | 0.68147 | 0.68147 | 0.0 | 1.32 Comm | 0.13807 | 0.13807 | 0.13807 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24355 | 0.24355 | 0.24355 | 0.0 | 0.47 Other | | 0.01336 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6023 ave 6023 max 6023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222739 ave 222739 max 222739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222739 Ave neighs/atom = 55.6848 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.146920645346, Press = 313.237317719075 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.28 | 20.28 | 20.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 257.80895 -4.1714889 0 129.09288 145.54518 1051229.2 13000 254.24164 -3.7605766 0 127.65981 118.07117 1245711.5 Loop time of 43.0259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.952 hours/ns, 23.242 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.98 | 41.98 | 41.98 | 0.0 | 97.57 Neigh | 0.65736 | 0.65736 | 0.65736 | 0.0 | 1.53 Comm | 0.094377 | 0.094377 | 0.094377 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.28144 | 0.28144 | 0.28144 | 0.0 | 0.65 Other | | 0.01296 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5566 ave 5566 max 5566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186504 ave 186504 max 186504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186504 Ave neighs/atom = 46.626 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.121978655409, Press = 290.624561247726 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.28 | 20.28 | 20.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 254.24164 -3.7605766 0 127.65981 118.07117 1245711.5 14000 255.58044 -3.5917217 0 128.5207 97.955822 1473102.7 Loop time of 36.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.255 hours/ns, 27.086 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.79 | 35.79 | 35.79 | 0.0 | 96.94 Neigh | 0.61297 | 0.61297 | 0.61297 | 0.0 | 1.66 Comm | 0.064674 | 0.064674 | 0.064674 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.43903 | 0.43903 | 0.43903 | 0.0 | 1.19 Other | | 0.01283 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5133 ave 5133 max 5133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155067 ave 155067 max 155067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155067 Ave neighs/atom = 38.7668 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.261514481239, Press = 270.590831089283 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.29 | 20.29 | 20.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 255.58044 -3.5917217 0 128.5207 97.955822 1473102.7 15000 250.76502 -2.5926844 0 127.03059 82.473635 1739493.5 Loop time of 31.0084 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.613 hours/ns, 32.249 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.789 | 29.789 | 29.789 | 0.0 | 96.07 Neigh | 0.63224 | 0.63224 | 0.63224 | 0.0 | 2.04 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 0.07 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.51198 | 0.51198 | 0.51198 | 0.0 | 1.65 Other | | 0.0525 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4816 ave 4816 max 4816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129657 ave 129657 max 129657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129657 Ave neighs/atom = 32.4143 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 253.230061600415, Press = 252.788441355214 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.29 | 20.29 | 20.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 250.76502 -2.5926844 0 127.03059 82.473635 1739493.5 16000 251.89001 -2.3382691 0 127.86653 68.770477 2052371.2 Loop time of 26.2919 on 1 procs for 1000 steps with 4000 atoms Performance: 3.286 ns/day, 7.303 hours/ns, 38.035 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.381 | 25.381 | 25.381 | 0.0 | 96.53 Neigh | 0.49814 | 0.49814 | 0.49814 | 0.0 | 1.89 Comm | 0.084493 | 0.084493 | 0.084493 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.31602 | 0.31602 | 0.31602 | 0.0 | 1.20 Other | | 0.01239 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109465 ave 109465 max 109465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109465 Ave neighs/atom = 27.3663 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.230035422312, Press = 236.918222758701 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.3 | 20.3 | 20.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 251.89001 -2.3382691 0 127.86653 68.770477 2052371.2 17000 254.86623 -1.805559 0 129.93768 60.333083 2417327.6 Loop time of 22.4197 on 1 procs for 1000 steps with 4000 atoms Performance: 3.854 ns/day, 6.228 hours/ns, 44.604 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 | 21.502 | 21.502 | 21.502 | 0.0 | 95.91 Neigh | 0.3981 | 0.3981 | 0.3981 | 0.0 | 1.78 Comm | 0.039445 | 0.039445 | 0.039445 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46813 | 0.46813 | 0.46813 | 0.0 | 2.09 Other | | 0.01218 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92296 ave 92296 max 92296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92296 Ave neighs/atom = 23.074 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.192838815189, Press = 222.643759457872 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.3 | 20.3 | 20.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.86623 -1.805559 0 129.93768 60.333083 2417327.6 18000 254.6893 -1.6832183 0 129.96856 50.182486 2846435.2 Loop time of 19.1811 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.328 hours/ns, 52.135 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.375 | 18.375 | 18.375 | 0.0 | 95.80 Neigh | 0.38928 | 0.38928 | 0.38928 | 0.0 | 2.03 Comm | 0.050554 | 0.050554 | 0.050554 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32598 | 0.32598 | 0.32598 | 0.0 | 1.70 Other | | 0.04014 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3964 ave 3964 max 3964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78273 ave 78273 max 78273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78273 Ave neighs/atom = 19.5682 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.178480486106, Press = 209.811798529936 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.3 | 20.3 | 20.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 254.6893 -1.6832183 0 129.96856 50.182486 2846435.2 19000 256.84697 -1.3381322 0 131.42897 42.881746 3349039.3 Loop time of 16.6018 on 1 procs for 1000 steps with 4000 atoms Performance: 5.204 ns/day, 4.612 hours/ns, 60.234 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.727 | 15.727 | 15.727 | 0.0 | 94.73 Neigh | 0.41014 | 0.41014 | 0.41014 | 0.0 | 2.47 Comm | 0.066233 | 0.066233 | 0.066233 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.33847 | 0.33847 | 0.33847 | 0.0 | 2.04 Other | | 0.05996 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65615 ave 65615 max 65615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65615 Ave neighs/atom = 16.4037 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 253.174030329618, Press = 198.202497989832 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.31 | 20.31 | 20.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 256.84697 -1.3381322 0 131.42897 42.881746 3349039.3 20000 249.67771 -1.206395 0 127.85484 35.409085 3938417.8 Loop time of 14.2308 on 1 procs for 1000 steps with 4000 atoms Performance: 6.071 ns/day, 3.953 hours/ns, 70.270 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.478 | 13.478 | 13.478 | 0.0 | 94.71 Neigh | 0.37364 | 0.37364 | 0.37364 | 0.0 | 2.63 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 0.12 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.34973 | 0.34973 | 0.34973 | 0.0 | 2.46 Other | | 0.01212 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56067 ave 56067 max 56067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56067 Ave neighs/atom = 14.0168 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 253.11748992202, Press = 187.668896307285 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.31 | 20.31 | 20.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 249.67771 -1.206395 0 127.85484 35.409085 3938417.8 21000 253.44447 -0.89133754 0 130.11698 30.761295 4626551.5 Loop time of 12.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 7.074 ns/day, 3.393 hours/ns, 81.875 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.284 | 11.284 | 11.284 | 0.0 | 92.39 Neigh | 0.37275 | 0.37275 | 0.37275 | 0.0 | 3.05 Comm | 0.087736 | 0.087736 | 0.087736 | 0.0 | 0.72 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.4567 | 0.4567 | 0.4567 | 0.0 | 3.74 Other | | 0.01232 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3242 ave 3242 max 3242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47215 ave 47215 max 47215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47215 Ave neighs/atom = 11.8038 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 253.098409628883, Press = 178.071597986435 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.32 | 20.32 | 20.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 253.44447 -0.89133754 0 130.11698 30.761295 4626551.5 22000 254.408 -0.6318961 0 130.87448 26.508214 5433133.1 Loop time of 10.7869 on 1 procs for 1000 steps with 4000 atoms Performance: 8.010 ns/day, 2.996 hours/ns, 92.705 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9163 | 9.9163 | 9.9163 | 0.0 | 91.93 Neigh | 0.37869 | 0.37869 | 0.37869 | 0.0 | 3.51 Comm | 0.037096 | 0.037096 | 0.037096 | 0.0 | 0.34 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.38842 | 0.38842 | 0.38842 | 0.0 | 3.60 Other | | 0.06641 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39916 ave 39916 max 39916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39916 Ave neighs/atom = 9.979 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 253.083852681244, Press = 169.305227263136 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.32 | 20.32 | 20.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 254.408 -0.6318961 0 130.87448 26.508214 5433133.1 23000 257.82187 -0.7400534 0 132.53099 22.480436 6380689 Loop time of 9.15431 on 1 procs for 1000 steps with 4000 atoms Performance: 9.438 ns/day, 2.543 hours/ns, 109.238 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.516 | 8.516 | 8.516 | 0.0 | 93.03 Neigh | 0.30138 | 0.30138 | 0.30138 | 0.0 | 3.29 Comm | 0.067693 | 0.067693 | 0.067693 | 0.0 | 0.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23664 | 0.23664 | 0.23664 | 0.0 | 2.59 Other | | 0.03263 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846 ave 2846 max 2846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33648 ave 33648 max 33648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33648 Ave neighs/atom = 8.412 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 253.075575444057, Press = 161.281207909507 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.33 | 20.33 | 20.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 257.82187 -0.7400534 0 132.53099 22.480436 6380689 24000 253.73292 -0.58248569 0 130.57493 18.922177 7486464.5 Loop time of 7.80948 on 1 procs for 1000 steps with 4000 atoms Performance: 11.063 ns/day, 2.169 hours/ns, 128.049 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 | 7.0209 | 7.0209 | 7.0209 | 0.0 | 89.90 Neigh | 0.33095 | 0.33095 | 0.33095 | 0.0 | 4.24 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.39904 | 0.39904 | 0.39904 | 0.0 | 5.11 Other | | 0.0442 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692 ave 2692 max 2692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28726 ave 28726 max 28726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28726 Ave neighs/atom = 7.1815 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 253.070550639572, Press = 153.904450999582 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.34 | 20.34 | 20.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 253.73292 -0.58248569 0 130.57493 18.922177 7486464.5 25000 249.26242 -0.54289936 0 128.30367 15.796209 8772538.7 Loop time of 7.01129 on 1 procs for 1000 steps with 4000 atoms Performance: 12.323 ns/day, 1.948 hours/ns, 142.627 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3896 | 6.3896 | 6.3896 | 0.0 | 91.13 Neigh | 0.28185 | 0.28185 | 0.28185 | 0.0 | 4.02 Comm | 0.014035 | 0.014035 | 0.014035 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.31357 | 0.31357 | 0.31357 | 0.0 | 4.47 Other | | 0.01224 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2567 ave 2567 max 2567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24388 ave 24388 max 24388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24388 Ave neighs/atom = 6.097 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.967079094398, Press = 147.105087780115 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.35 | 20.35 | 20.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 249.26242 -0.54289936 0 128.30367 15.796209 8772538.7 26000 252.42641 -0.48196812 0 130.0001 13.64792 10281566 Loop time of 6.2907 on 1 procs for 1000 steps with 4000 atoms Performance: 13.735 ns/day, 1.747 hours/ns, 158.965 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6181 | 5.6181 | 5.6181 | 0.0 | 89.31 Neigh | 0.25826 | 0.25826 | 0.25826 | 0.0 | 4.11 Comm | 0.033684 | 0.033684 | 0.033684 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.34829 | 0.34829 | 0.34829 | 0.0 | 5.54 Other | | 0.03235 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2409 ave 2409 max 2409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21005 ave 21005 max 21005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21005 Ave neighs/atom = 5.25125 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.931341693149, Press = 140.833035836185 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.38 | 20.38 | 20.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 252.42641 -0.48196812 0 130.0001 13.64792 10281566 27000 252.91035 -0.45691258 0 130.27531 11.60297 12051379 Loop time of 5.44176 on 1 procs for 1000 steps with 4000 atoms Performance: 15.877 ns/day, 1.512 hours/ns, 183.764 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8379 | 4.8379 | 4.8379 | 0.0 | 88.90 Neigh | 0.23628 | 0.23628 | 0.23628 | 0.0 | 4.34 Comm | 0.040836 | 0.040836 | 0.040836 | 0.0 | 0.75 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.27137 | 0.27137 | 0.27137 | 0.0 | 4.99 Other | | 0.05535 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17884 ave 17884 max 17884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17884 Ave neighs/atom = 4.471 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.940797155579, Press = 135.032391488275 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.38 | 20.38 | 20.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 252.91035 -0.45691258 0 130.27531 11.60297 12051379 28000 254.5484 -0.361474 0 131.21747 9.9828796 14114278 Loop time of 4.89178 on 1 procs for 1000 steps with 4000 atoms Performance: 17.662 ns/day, 1.359 hours/ns, 204.425 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3465 | 4.3465 | 4.3465 | 0.0 | 88.85 Neigh | 0.24269 | 0.24269 | 0.24269 | 0.0 | 4.96 Comm | 0.012557 | 0.012557 | 0.012557 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27849 | 0.27849 | 0.27849 | 0.0 | 5.69 Other | | 0.01153 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2135 ave 2135 max 2135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15023 ave 15023 max 15023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15023 Ave neighs/atom = 3.75575 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.923832295027, Press = 129.651315537944 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 254.5484 -0.361474 0 131.21747 9.9828796 14114278 29000 257.03027 -0.36015646 0 132.5017 8.5858413 16532743 Loop time of 4.38401 on 1 procs for 1000 steps with 4000 atoms Performance: 19.708 ns/day, 1.218 hours/ns, 228.101 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8056 | 3.8056 | 3.8056 | 0.0 | 86.81 Neigh | 0.21938 | 0.21938 | 0.21938 | 0.0 | 5.00 Comm | 0.031913 | 0.031913 | 0.031913 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31573 | 0.31573 | 0.31573 | 0.0 | 7.20 Other | | 0.01141 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12762 ave 12762 max 12762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12762 Ave neighs/atom = 3.1905 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.938103872147, Press = 124.653386313618 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.41 | 20.41 | 20.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 257.03027 -0.36015646 0 132.5017 8.5858413 16532743 30000 243.59235 -0.2627323 0 125.65291 6.9725262 19349296 Loop time of 3.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 22.243 ns/day, 1.079 hours/ns, 257.447 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4324 | 3.4324 | 3.4324 | 0.0 | 88.37 Neigh | 0.12873 | 0.12873 | 0.12873 | 0.0 | 3.31 Comm | 0.010676 | 0.010676 | 0.010676 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.30169 | 0.30169 | 0.30169 | 0.0 | 7.77 Other | | 0.01076 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1859 ave 1859 max 1859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10999 ave 10999 max 10999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10999 Ave neighs/atom = 2.74975 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.908928975745, Press = 119.998262015919 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.43 | 20.43 | 20.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 243.59235 -0.2627323 0 125.65291 6.9725262 19349296 31000 250.74958 -0.24198285 0 129.37331 6.1171136 22633903 Loop time of 3.39083 on 1 procs for 1000 steps with 4000 atoms Performance: 25.480 ns/day, 0.942 hours/ns, 294.913 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6406 | 2.6406 | 2.6406 | 0.0 | 77.87 Neigh | 0.27346 | 0.27346 | 0.27346 | 0.0 | 8.06 Comm | 0.050225 | 0.050225 | 0.050225 | 0.0 | 1.48 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.41532 | 0.41532 | 0.41532 | 0.0 | 12.25 Other | | 0.01124 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1754 ave 1754 max 1754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9235 ave 9235 max 9235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9235 Ave neighs/atom = 2.30875 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.867245156388, Press = 115.656192591456 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.46 | 20.46 | 20.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 250.74958 -0.24198285 0 129.37331 6.1171136 22633903 32000 253.7257 -0.23120819 0 130.92248 5.2916616 26485176 Loop time of 3.10523 on 1 procs for 1000 steps with 4000 atoms Performance: 27.824 ns/day, 0.863 hours/ns, 322.037 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5351 | 2.5351 | 2.5351 | 0.0 | 81.64 Neigh | 0.20155 | 0.20155 | 0.20155 | 0.0 | 6.49 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 0.32 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.32715 | 0.32715 | 0.32715 | 0.0 | 10.54 Other | | 0.03136 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1638 ave 1638 max 1638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7791 ave 7791 max 7791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7791 Ave neighs/atom = 1.94775 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.879880606048, Press = 111.599820704098 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.49 | 20.49 | 20.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 253.7257 -0.23120819 0 130.92248 5.2916616 26485176 33000 252.92258 -0.11373261 0 130.62481 4.5335003 30971845 Loop time of 2.81708 on 1 procs for 1000 steps with 4000 atoms Performance: 30.670 ns/day, 0.783 hours/ns, 354.978 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 | 2.2691 | 2.2691 | 2.2691 | 0.0 | 80.55 Neigh | 0.20039 | 0.20039 | 0.20039 | 0.0 | 7.11 Comm | 0.030246 | 0.030246 | 0.030246 | 0.0 | 1.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2976 | 0.2976 | 0.2976 | 0.0 | 10.56 Other | | 0.01968 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1528 ave 1528 max 1528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6567 ave 6567 max 6567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6567 Ave neighs/atom = 1.64175 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.843344130032, Press = 107.801742611828 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.51 | 20.51 | 20.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 252.92258 -0.11373261 0 130.62481 4.5335003 30971845 34000 254.09467 -0.11886329 0 131.22555 3.8787181 36207498 Loop time of 2.57622 on 1 procs for 1000 steps with 4000 atoms Performance: 33.538 ns/day, 0.716 hours/ns, 388.166 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9614 | 1.9614 | 1.9614 | 0.0 | 76.14 Neigh | 0.17048 | 0.17048 | 0.17048 | 0.0 | 6.62 Comm | 0.009403 | 0.009403 | 0.009403 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.40378 | 0.40378 | 0.40378 | 0.0 | 15.67 Other | | 0.03113 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1440 ave 1440 max 1440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5562 ave 5562 max 5562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5562 Ave neighs/atom = 1.3905 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.823274034314, Press = 104.240438513266 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.55 | 20.55 | 20.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 254.09467 -0.11886329 0 131.22555 3.8787181 36207498 35000 256.16052 -0.11140797 0 132.30087 3.340567 42339218 Loop time of 2.25821 on 1 procs for 1000 steps with 4000 atoms Performance: 38.260 ns/day, 0.627 hours/ns, 442.829 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.761 | 1.761 | 1.761 | 0.0 | 77.98 Neigh | 0.1287 | 0.1287 | 0.1287 | 0.0 | 5.70 Comm | 0.0085425 | 0.0085425 | 0.0085425 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.2853 | 0.2853 | 0.2853 | 0.0 | 12.63 Other | | 0.07462 | | | 3.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1305 ave 1305 max 1305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4851 Ave neighs/atom = 1.21275 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 252.842099524096, Press = 100.896314465542 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.59 | 20.59 | 20.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 256.16052 -0.11140797 0 132.30087 3.340567 42339218 36000 246.3588 -0.12244766 0 127.22321 2.7520207 49458351 Loop time of 2.16164 on 1 procs for 1000 steps with 4000 atoms Performance: 39.970 ns/day, 0.600 hours/ns, 462.613 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5778 | 1.5778 | 1.5778 | 0.0 | 72.99 Neigh | 0.13337 | 0.13337 | 0.13337 | 0.0 | 6.17 Comm | 0.052093 | 0.052093 | 0.052093 | 0.0 | 2.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.36677 | 0.36677 | 0.36677 | 0.0 | 16.97 Other | | 0.03157 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1258 ave 1258 max 1258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4166 ave 4166 max 4166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4166 Ave neighs/atom = 1.0415 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.803344897174, Press = 97.7498273597636 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 246.3588 -0.12244766 0 127.22321 2.7520207 49458351 37000 252.0835 -0.064189708 0 130.24062 2.4156165 57772246 Loop time of 1.90376 on 1 procs for 1000 steps with 4000 atoms Performance: 45.384 ns/day, 0.529 hours/ns, 525.276 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 77.08 Neigh | 0.13973 | 0.13973 | 0.13973 | 0.0 | 7.34 Comm | 0.0077319 | 0.0077319 | 0.0077319 | 0.0 | 0.41 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.23078 | 0.23078 | 0.23078 | 0.0 | 12.12 Other | | 0.05816 | | | 3.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3592 ave 3592 max 3592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3592 Ave neighs/atom = 0.898 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.777144121372, Press = 94.7859543136486 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.69 | 20.69 | 20.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 252.0835 -0.064189708 0 130.24062 2.4156165 57772246 38000 253.26032 -0.066494186 0 130.84663 2.07302 67489473 Loop time of 1.78857 on 1 procs for 1000 steps with 4000 atoms Performance: 48.307 ns/day, 0.497 hours/ns, 559.105 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 64.28 Neigh | 0.21085 | 0.21085 | 0.21085 | 0.0 | 11.79 Comm | 0.031188 | 0.031188 | 0.031188 | 0.0 | 1.74 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.38726 | 0.38726 | 0.38726 | 0.0 | 21.65 Other | | 0.009623 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1141 ave 1141 max 1141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3053 ave 3053 max 3053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3053 Ave neighs/atom = 0.76325 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.776919346739, Press = 91.9899712924238 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.77 | 20.77 | 20.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 253.26032 -0.066494186 0 130.84663 2.07302 67489473 39000 255.53292 -0.050094574 0 132.03776 1.7912659 78826042 Loop time of 1.60772 on 1 procs for 1000 steps with 4000 atoms Performance: 53.741 ns/day, 0.447 hours/ns, 621.999 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1962 | 1.1962 | 1.1962 | 0.0 | 74.40 Neigh | 0.11637 | 0.11637 | 0.11637 | 0.0 | 7.24 Comm | 0.0069749 | 0.0069749 | 0.0069749 | 0.0 | 0.43 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23492 | 0.23492 | 0.23492 | 0.0 | 14.61 Other | | 0.05329 | | | 3.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1072 ave 1072 max 1072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2604 Ave neighs/atom = 0.651 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.786455632916, Press = 89.3485345188906 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.83 | 20.83 | 20.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 255.53292 -0.050094574 0 132.03776 1.7912659 78826042 40000 251.79477 -0.062223787 0 130.09334 1.5091584 92080548 Loop time of 1.55373 on 1 procs for 1000 steps with 4000 atoms Performance: 55.608 ns/day, 0.432 hours/ns, 643.612 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95445 | 0.95445 | 0.95445 | 0.0 | 61.43 Neigh | 0.22411 | 0.22411 | 0.22411 | 0.0 | 14.42 Comm | 0.0069003 | 0.0069003 | 0.0069003 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.35925 | 0.35925 | 0.35925 | 0.0 | 23.12 Other | | 0.009007 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1019 ave 1019 max 1019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2223 ave 2223 max 2223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2223 Ave neighs/atom = 0.55575 Neighbor list builds = 45 Dangerous builds = 0 flag: Temp = 252.810408322501, Press = 86.8498913030444 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.93 | 20.93 | 20.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 251.79477 -0.062223787 0 130.09334 1.5091584 92080548 41000 247.15989 -0.047195792 0 127.71255 1.270073 1.0746699e+08 Loop time of 1.447 on 1 procs for 1000 steps with 4000 atoms Performance: 59.710 ns/day, 0.402 hours/ns, 691.087 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95345 | 0.95345 | 0.95345 | 0.0 | 65.89 Neigh | 0.19867 | 0.19867 | 0.19867 | 0.0 | 13.73 Comm | 0.0068283 | 0.0068283 | 0.0068283 | 0.0 | 0.47 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.27883 | 0.27883 | 0.27883 | 0.0 | 19.27 Other | | 0.009203 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 970 ave 970 max 970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1894 ave 1894 max 1894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1894 Ave neighs/atom = 0.4735 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.789062018673, Press = 84.4828846260935 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.01 | 21.01 | 21.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 247.15989 -0.047195792 0 127.71255 1.270073 1.0746699e+08 42000 254.16704 -0.04074369 0 131.34108 1.1182303 1.2543093e+08 Loop time of 1.42406 on 1 procs for 1000 steps with 4000 atoms Performance: 60.671 ns/day, 0.396 hours/ns, 702.215 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88594 | 0.88594 | 0.88594 | 0.0 | 62.21 Neigh | 0.18539 | 0.18539 | 0.18539 | 0.0 | 13.02 Comm | 0.0068302 | 0.0068302 | 0.0068302 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31705 | 0.31705 | 0.31705 | 0.0 | 22.26 Other | | 0.02883 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 947 ave 947 max 947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1555 ave 1555 max 1555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1555 Ave neighs/atom = 0.38875 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 252.800071836965, Press = 82.2381950812507 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.13 | 21.13 | 21.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 254.16704 -0.04074369 0 131.34108 1.1182303 1.2543093e+08 43000 255.05333 -0.039362706 0 131.80059 0.96146073 1.4640274e+08 Loop time of 1.39495 on 1 procs for 1000 steps with 4000 atoms Performance: 61.938 ns/day, 0.387 hours/ns, 716.871 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8868 | 0.8868 | 0.8868 | 0.0 | 63.57 Neigh | 0.12243 | 0.12243 | 0.12243 | 0.0 | 8.78 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 1.91 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.35046 | 0.35046 | 0.35046 | 0.0 | 25.12 Other | | 0.008639 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1339 Ave neighs/atom = 0.33475 Neighbor list builds = 52 Dangerous builds = 0 flag: Temp = 252.808484355117, Press = 80.1068384602111 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.27 | 21.27 | 21.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 255.05333 -0.039362706 0 131.80059 0.96146073 1.4640274e+08 44000 250.30731 -0.035030543 0 129.35165 0.8084373 1.708321e+08 Loop time of 1.29815 on 1 procs for 1000 steps with 4000 atoms Performance: 66.557 ns/day, 0.361 hours/ns, 770.330 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69436 | 0.69436 | 0.69436 | 0.0 | 53.49 Neigh | 0.27429 | 0.27429 | 0.27429 | 0.0 | 21.13 Comm | 0.006515 | 0.006515 | 0.006515 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2904 | 0.2904 | 0.2904 | 0.0 | 22.37 Other | | 0.03256 | | | 2.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1124 ave 1124 max 1124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1124 Ave neighs/atom = 0.281 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 252.817078049505, Press = 78.0806849146994 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.52 | 21.52 | 21.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 250.30731 -0.035030543 0 129.35165 0.8084373 1.708321e+08 45000 251.55367 -0.026408913 0 130.00453 0.69680282 1.9929637e+08 Loop time of 1.28674 on 1 procs for 1000 steps with 4000 atoms Performance: 67.146 ns/day, 0.357 hours/ns, 777.156 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66797 | 0.66797 | 0.66797 | 0.0 | 51.91 Neigh | 0.24722 | 0.24722 | 0.24722 | 0.0 | 19.21 Comm | 0.0064287 | 0.0064287 | 0.0064287 | 0.0 | 0.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.35634 | 0.35634 | 0.35634 | 0.0 | 27.69 Other | | 0.008765 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 801 ave 801 max 801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 979 ave 979 max 979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 979 Ave neighs/atom = 0.24475 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 252.830849241904, Press = 76.1524470054518 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.57 | 21.57 | 21.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 251.55367 -0.026408913 0 130.00453 0.69680282 1.9929637e+08 46000 255.29863 -0.027725698 0 131.93903 0.60615473 2.3243473e+08 Loop time of 1.25697 on 1 procs for 1000 steps with 4000 atoms Performance: 68.737 ns/day, 0.349 hours/ns, 795.561 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49864 | 0.49864 | 0.49864 | 0.0 | 39.67 Neigh | 0.18202 | 0.18202 | 0.18202 | 0.0 | 14.48 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 1.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.49761 | 0.49761 | 0.49761 | 0.0 | 39.59 Other | | 0.06071 | | | 4.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 744 ave 744 max 744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854 Ave neighs/atom = 0.2135 Neighbor list builds = 56 Dangerous builds = 0 flag: Temp = 252.836300201291, Press = 74.3153981603954 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.81 | 21.81 | 21.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 255.29863 -0.027725698 0 131.93903 0.60615473 2.3243473e+08 47000 248.12545 -0.030741445 0 128.22811 0.50522685 2.7110162e+08 Loop time of 1.25976 on 1 procs for 1000 steps with 4000 atoms Performance: 68.584 ns/day, 0.350 hours/ns, 793.799 timesteps/s 33.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6204 | 0.6204 | 0.6204 | 0.0 | 49.25 Neigh | 0.20256 | 0.20256 | 0.20256 | 0.0 | 16.08 Comm | 0.026475 | 0.026475 | 0.026475 | 0.0 | 2.10 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.40226 | 0.40226 | 0.40226 | 0.0 | 31.93 Other | | 0.008047 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732 ave 732 max 732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732 Ave neighs/atom = 0.183 Neighbor list builds = 59 Dangerous builds = 0 flag: Temp = 252.847724063802, Press = 72.5634272274582 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.08 | 22.08 | 22.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 248.12545 -0.030741445 0 128.22811 0.50522685 2.7110162e+08 48000 254.15706 -0.025980482 0 131.35068 0.44381173 3.1604959e+08 Loop time of 1.14209 on 1 procs for 1000 steps with 4000 atoms Performance: 75.651 ns/day, 0.317 hours/ns, 875.590 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61134 | 0.61134 | 0.61134 | 0.0 | 53.53 Neigh | 0.22556 | 0.22556 | 0.22556 | 0.0 | 19.75 Comm | 0.033997 | 0.033997 | 0.033997 | 0.0 | 2.98 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26346 | 0.26346 | 0.26346 | 0.0 | 23.07 Other | | 0.007706 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 620 ave 620 max 620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 620 Ave neighs/atom = 0.155 Neighbor list builds = 61 Dangerous builds = 0 flag: Temp = 252.852347093192, Press = 70.8909047123068 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.29 | 22.29 | 22.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 254.15706 -0.025980482 0 131.35068 0.44381173 3.1604959e+08 49000 250.54098 -0.016746739 0 129.49072 0.37528944 3.68484e+08 Loop time of 1.21287 on 1 procs for 1000 steps with 4000 atoms Performance: 71.236 ns/day, 0.337 hours/ns, 824.493 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46414 | 0.46414 | 0.46414 | 0.0 | 38.27 Neigh | 0.42354 | 0.42354 | 0.42354 | 0.0 | 34.92 Comm | 0.0058091 | 0.0058091 | 0.0058091 | 0.0 | 0.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28722 | 0.28722 | 0.28722 | 0.0 | 23.68 Other | | 0.03214 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 615 ave 615 max 615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 533 ave 533 max 533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533 Ave neighs/atom = 0.13325 Neighbor list builds = 64 Dangerous builds = 0 flag: Temp = 252.863081308326, Press = 69.2927026524872 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.61 | 22.61 | 22.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 250.54098 -0.016746739 0 129.49072 0.37528944 3.68484e+08 50000 252.99261 -0.011422437 0 130.76332 0.32524692 4.2944777e+08 Loop time of 1.2301 on 1 procs for 1000 steps with 4000 atoms Performance: 70.238 ns/day, 0.342 hours/ns, 812.939 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59938 | 0.59938 | 0.59938 | 0.0 | 48.73 Neigh | 0.29617 | 0.29617 | 0.29617 | 0.0 | 24.08 Comm | 0.0055912 | 0.0055912 | 0.0055912 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.3218 | 0.3218 | 0.3218 | 0.0 | 26.16 Other | | 0.007145 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 569 ave 569 max 569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473 ave 473 max 473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473 Ave neighs/atom = 0.11825 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 252.865346167523, Press = 67.7640685128199 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.95 | 22.95 | 22.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 252.99261 -0.011422437 0 130.76332 0.32524692 4.2944777e+08 51000 254.99673 -0.010403219 0 131.80029 0.28124124 5.0052453e+08 Loop time of 1.26195 on 1 procs for 1000 steps with 4000 atoms Performance: 68.465 ns/day, 0.351 hours/ns, 792.424 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51386 | 0.51386 | 0.51386 | 0.0 | 40.72 Neigh | 0.36741 | 0.36741 | 0.36741 | 0.0 | 29.11 Comm | 0.0056555 | 0.0056555 | 0.0056555 | 0.0 | 0.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.32743 | 0.32743 | 0.32743 | 0.0 | 25.95 Other | | 0.04757 | | | 3.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 533 ave 533 max 533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396 Ave neighs/atom = 0.099 Neighbor list builds = 69 Dangerous builds = 0 flag: Temp = 252.87985768946, Press = 66.300687029869 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.64 | 23.64 | 23.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 254.99673 -0.010403219 0 131.80029 0.28124124 5.0052453e+08 52000 257.54192 -0.013575271 0 133.11276 0.24380727 5.8310335e+08 Loop time of 1.29085 on 1 procs for 1000 steps with 4000 atoms Performance: 66.933 ns/day, 0.359 hours/ns, 774.682 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 | 0.61934 | 0.61934 | 0.61934 | 0.0 | 47.98 Neigh | 0.3358 | 0.3358 | 0.3358 | 0.0 | 26.01 Comm | 0.0057244 | 0.0057244 | 0.0057244 | 0.0 | 0.44 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.30272 | 0.30272 | 0.30272 | 0.0 | 23.45 Other | | 0.02721 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343 ave 343 max 343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343 Ave neighs/atom = 0.08575 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 252.879706440313, Press = 64.8985193830529 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.86 | 23.86 | 23.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 257.54192 -0.013575271 0 133.11276 0.24380727 5.8310335e+08 53000 250.97258 -0.010083248 0 129.72048 0.20393777 6.7932165e+08 Loop time of 1.52545 on 1 procs for 1000 steps with 4000 atoms Performance: 56.639 ns/day, 0.424 hours/ns, 655.543 timesteps/s 29.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59498 | 0.59498 | 0.59498 | 0.0 | 39.00 Neigh | 0.52793 | 0.52793 | 0.52793 | 0.0 | 34.61 Comm | 0.017815 | 0.017815 | 0.017815 | 0.0 | 1.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.35184 | 0.35184 | 0.35184 | 0.0 | 23.06 Other | | 0.03287 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 489 ave 489 max 489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290 Ave neighs/atom = 0.0725 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.883414644757, Press = 63.5538947743746 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.43 | 24.43 | 24.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 250.97258 -0.010083248 0 129.72048 0.20393777 6.7932165e+08 54000 255.04549 -0.0090226106 0 131.82688 0.1779773 7.9108386e+08 Loop time of 1.35916 on 1 procs for 1000 steps with 4000 atoms Performance: 63.569 ns/day, 0.378 hours/ns, 735.750 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 | 0.45908 | 0.45908 | 0.45908 | 0.0 | 33.78 Neigh | 0.55015 | 0.55015 | 0.55015 | 0.0 | 40.48 Comm | 0.0054512 | 0.0054512 | 0.0054512 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33729 | 0.33729 | 0.33729 | 0.0 | 24.82 Other | | 0.007166 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272 Ave neighs/atom = 0.068 Neighbor list builds = 77 Dangerous builds = 0 flag: Temp = 252.882929919476, Press = 62.2633993513515 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.07 | 25.07 | 25.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 255.04549 -0.0090226106 0 131.82688 0.1779773 7.9108386e+08 55000 252.33813 -0.0094929689 0 130.42694 0.151237 9.2121816e+08 Loop time of 1.43108 on 1 procs for 1000 steps with 4000 atoms Performance: 60.374 ns/day, 0.398 hours/ns, 698.771 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54213 | 0.54213 | 0.54213 | 0.0 | 37.88 Neigh | 0.58351 | 0.58351 | 0.58351 | 0.0 | 40.77 Comm | 0.0057578 | 0.0057578 | 0.0057578 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.29266 | 0.29266 | 0.29266 | 0.0 | 20.45 Other | | 0.007 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 455 ave 455 max 455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234 ave 234 max 234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234 Ave neighs/atom = 0.0585 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 252.877964909527, Press = 61.0238805722143 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.92 | 25.92 | 25.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 252.33813 -0.0094929689 0 130.42694 0.151237 9.2121816e+08 56000 254.71166 -0.0032861791 0 131.66005 0.1311852 1.0723796e+09 Loop time of 1.49372 on 1 procs for 1000 steps with 4000 atoms Performance: 57.842 ns/day, 0.415 hours/ns, 669.469 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 | 0.47975 | 0.47975 | 0.47975 | 0.0 | 32.12 Neigh | 0.62679 | 0.62679 | 0.62679 | 0.0 | 41.96 Comm | 0.040302 | 0.040302 | 0.040302 | 0.0 | 2.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33985 | 0.33985 | 0.33985 | 0.0 | 22.75 Other | | 0.006991 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169 ave 169 max 169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169 Ave neighs/atom = 0.04225 Neighbor list builds = 86 Dangerous builds = 0 flag: Temp = 252.868415706361, Press = 59.8324205405757 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.69 | 26.69 | 26.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 254.71166 -0.0032861791 0 131.66005 0.1311852 1.0723796e+09 57000 253.05043 -0.0077036732 0 130.79693 0.1118756 1.2486896e+09 Loop time of 1.56894 on 1 procs for 1000 steps with 4000 atoms Performance: 55.069 ns/day, 0.436 hours/ns, 637.374 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56916 | 0.56916 | 0.56916 | 0.0 | 36.28 Neigh | 0.72322 | 0.72322 | 0.72322 | 0.0 | 46.10 Comm | 0.0055759 | 0.0055759 | 0.0055759 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24296 | 0.24296 | 0.24296 | 0.0 | 15.49 Other | | 0.028 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 413 ave 413 max 413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165 ave 165 max 165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165 Ave neighs/atom = 0.04125 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.878541392278, Press = 58.6863276629328 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.72 | 27.72 | 27.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 253.05043 -0.0077036732 0 130.79693 0.1118756 1.2486896e+09 58000 249.63041 -0.001399012 0 129.03539 0.094860501 1.452891e+09 Loop time of 1.69858 on 1 procs for 1000 steps with 4000 atoms Performance: 50.866 ns/day, 0.472 hours/ns, 588.727 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38986 | 0.38986 | 0.38986 | 0.0 | 22.95 Neigh | 1.0316 | 1.0316 | 1.0316 | 0.0 | 60.73 Comm | 0.049211 | 0.049211 | 0.049211 | 0.0 | 2.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22145 | 0.22145 | 0.22145 | 0.0 | 13.04 Other | | 0.006439 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 393 ave 393 max 393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155 Ave neighs/atom = 0.03875 Neighbor list builds = 94 Dangerous builds = 38 flag: Temp = 252.861136431204, Press = 57.5830700585984 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.04 | 29.04 | 29.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 249.63041 -0.001399012 0 129.03539 0.094860501 1.452891e+09 59000 252.97315 -0.002808192 0 130.76188 0.08260111 1.6908282e+09 Loop time of 1.85236 on 1 procs for 1000 steps with 4000 atoms Performance: 46.643 ns/day, 0.515 hours/ns, 539.853 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46697 | 0.46697 | 0.46697 | 0.0 | 25.21 Neigh | 1.1324 | 1.1324 | 1.1324 | 0.0 | 61.13 Comm | 0.028352 | 0.028352 | 0.028352 | 0.0 | 1.53 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21862 | 0.21862 | 0.21862 | 0.0 | 11.80 Other | | 0.006009 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 363 ave 363 max 363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155 Ave neighs/atom = 0.03875 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.863561052696, Press = 56.5203363470839 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 30.29 | 30.29 | 30.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 252.97315 -0.002808192 0 130.76188 0.08260111 1.6908282e+09 60000 253.64024 -0.0020806033 0 131.10743 0.07118222 1.9672633e+09 Loop time of 1.96012 on 1 procs for 1000 steps with 4000 atoms Performance: 44.079 ns/day, 0.544 hours/ns, 510.172 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34822 | 0.34822 | 0.34822 | 0.0 | 17.77 Neigh | 1.1432 | 1.1432 | 1.1432 | 0.0 | 58.32 Comm | 0.032728 | 0.032728 | 0.032728 | 0.0 | 1.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.43015 | 0.43015 | 0.43015 | 0.0 | 21.94 Other | | 0.005775 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 347 ave 347 max 347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122 Ave neighs/atom = 0.0305 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.855852314547, Press = 55.4959466298216 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 31.89 | 31.89 | 31.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 253.64024 -0.0020806033 0 131.10743 0.07118222 1.9672633e+09 61000 256.19482 -0.0042075765 0 132.4258 0.061789074 2.2891836e+09 Loop time of 2.17466 on 1 procs for 1000 steps with 4000 atoms Performance: 39.730 ns/day, 0.604 hours/ns, 459.843 timesteps/s 33.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4754 | 0.4754 | 0.4754 | 0.0 | 21.86 Neigh | 1.3062 | 1.3062 | 1.3062 | 0.0 | 60.06 Comm | 0.057621 | 0.057621 | 0.057621 | 0.0 | 2.65 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.30535 | 0.30535 | 0.30535 | 0.0 | 14.04 Other | | 0.03007 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 331 ave 331 max 331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104 Ave neighs/atom = 0.026 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.863546439905, Press = 54.5078894310617 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 33.66 | 33.66 | 33.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 256.19482 -0.0042075765 0 132.4258 0.061789074 2.2891836e+09 62000 246.42489 -0.0022699006 0 127.37754 0.051107896 2.6620093e+09 Loop time of 2.35875 on 1 procs for 1000 steps with 4000 atoms Performance: 36.630 ns/day, 0.655 hours/ns, 423.954 timesteps/s 32.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49348 | 0.49348 | 0.49348 | 0.0 | 20.92 Neigh | 1.4374 | 1.4374 | 1.4374 | 0.0 | 60.94 Comm | 0.03285 | 0.03285 | 0.03285 | 0.0 | 1.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.38887 | 0.38887 | 0.38887 | 0.0 | 16.49 Other | | 0.006127 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78 ave 78 max 78 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78 Ave neighs/atom = 0.0195 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.84483261406, Press = 53.5542724291138 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 36.18 | 36.18 | 36.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 246.42489 -0.0022699006 0 127.37754 0.051107896 2.6620093e+09 63000 252.37769 -0.0034267206 0 130.45346 0.045022063 3.0950794e+09 Loop time of 2.39233 on 1 procs for 1000 steps with 4000 atoms Performance: 36.115 ns/day, 0.665 hours/ns, 418.002 timesteps/s 33.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51615 | 0.51615 | 0.51615 | 0.0 | 21.58 Neigh | 1.3574 | 1.3574 | 1.3574 | 0.0 | 56.74 Comm | 0.037943 | 0.037943 | 0.037943 | 0.0 | 1.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.44628 | 0.44628 | 0.44628 | 0.0 | 18.65 Other | | 0.03452 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 302 ave 302 max 302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50 Ave neighs/atom = 0.0125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.831963772415, Press = 52.6333472766544 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 38.35 | 38.35 | 38.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 252.37769 -0.0034267206 0 130.45346 0.045022063 3.0950794e+09 64000 253.18671 -0.0054667379 0 130.86961 0.038823469 3.6003128e+09 Loop time of 2.60454 on 1 procs for 1000 steps with 4000 atoms Performance: 33.173 ns/day, 0.723 hours/ns, 383.944 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37481 | 0.37481 | 0.37481 | 0.0 | 14.39 Neigh | 1.9521 | 1.9521 | 1.9521 | 0.0 | 74.95 Comm | 0.011278 | 0.011278 | 0.011278 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.26036 | 0.26036 | 0.26036 | 0.0 | 10.00 Other | | 0.006002 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52 ave 52 max 52 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52 Ave neighs/atom = 0.013 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.840643729246, Press = 51.7434754984565 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 41.42 | 41.42 | 41.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 253.18671 -0.0054667379 0 130.86961 0.038823469 3.6003128e+09 65000 255.25766 -0.00021124773 0 131.94536 0.033662881 4.1865902e+09 Loop time of 2.8203 on 1 procs for 1000 steps with 4000 atoms Performance: 30.635 ns/day, 0.783 hours/ns, 354.573 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69626 | 0.69626 | 0.69626 | 0.0 | 24.69 Neigh | 1.7104 | 1.7104 | 1.7104 | 0.0 | 60.64 Comm | 0.051354 | 0.051354 | 0.051354 | 0.0 | 1.82 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.35616 | 0.35616 | 0.35616 | 0.0 | 12.63 Other | | 0.006135 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46 Ave neighs/atom = 0.0115 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.842675768684, Press = 50.883118055528 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.81 | 44.81 | 44.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 255.25766 -0.00021124773 0 131.94536 0.033662881 4.1865902e+09 66000 252.73267 -0.00013114585 0 130.64025 0.028662758 4.8682982e+09 Loop time of 3.10814 on 1 procs for 1000 steps with 4000 atoms Performance: 27.798 ns/day, 0.863 hours/ns, 321.736 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 | 0.41145 | 0.41145 | 0.41145 | 0.0 | 13.24 Neigh | 2.4419 | 2.4419 | 2.4419 | 0.0 | 78.56 Comm | 0.033052 | 0.033052 | 0.033052 | 0.0 | 1.06 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21554 | 0.21554 | 0.21554 | 0.0 | 6.93 Other | | 0.00619 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30 Ave neighs/atom = 0.0075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.847578839834, Press = 50.0508407798932 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 48.12 | 48.12 | 48.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 252.73267 -0.00013114585 0 130.64025 0.028662758 4.8682982e+09 67000 251.97269 -0.00019259607 0 130.24734 0.024579087 5.6600581e+09 Loop time of 3.37656 on 1 procs for 1000 steps with 4000 atoms Performance: 25.588 ns/day, 0.938 hours/ns, 296.159 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39349 | 0.39349 | 0.39349 | 0.0 | 11.65 Neigh | 2.4478 | 2.4478 | 2.4478 | 0.0 | 72.49 Comm | 0.069971 | 0.069971 | 0.069971 | 0.0 | 2.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.43866 | 0.43866 | 0.43866 | 0.0 | 12.99 Other | | 0.02665 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29 ave 29 max 29 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29 Ave neighs/atom = 0.00725 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.852650740866, Press = 49.2452981611366 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 53.61 | 53.61 | 53.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 251.97269 -0.00019259607 0 130.24734 0.024579087 5.6600581e+09 68000 253.34017 -0.00047588591 0 130.95392 0.021268283 6.5766103e+09 Loop time of 3.57345 on 1 procs for 1000 steps with 4000 atoms Performance: 24.178 ns/day, 0.993 hours/ns, 279.842 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 | 0.53392 | 0.53392 | 0.53392 | 0.0 | 14.94 Neigh | 2.5515 | 2.5515 | 2.5515 | 0.0 | 71.40 Comm | 0.058989 | 0.058989 | 0.058989 | 0.0 | 1.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.42323 | 0.42323 | 0.42323 | 0.0 | 11.84 Other | | 0.005816 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 232 ave 232 max 232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30 Ave neighs/atom = 0.0075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.835612245024, Press = 48.4652268406018 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 57.65 | 57.65 | 57.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 253.34017 -0.00047588591 0 130.95392 0.021268283 6.5766103e+09 69000 256.65838 -0.0034031928 0 132.66622 0.018539613 7.6432809e+09 Loop time of 3.99875 on 1 procs for 1000 steps with 4000 atoms Performance: 21.607 ns/day, 1.111 hours/ns, 250.078 timesteps/s 32.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30457 | 0.30457 | 0.30457 | 0.0 | 7.62 Neigh | 3.3625 | 3.3625 | 3.3625 | 0.0 | 84.09 Comm | 0.054325 | 0.054325 | 0.054325 | 0.0 | 1.36 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.27112 | 0.27112 | 0.27112 | 0.0 | 6.78 Other | | 0.00619 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 223 ave 223 max 223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25 ave 25 max 25 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25 Ave neighs/atom = 0.00625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.834859807007, Press = 47.7094463405198 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 63.72 | 63.72 | 63.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 256.65838 -0.0034031928 0 132.66622 0.018539613 7.6432809e+09 70000 243.31255 -0.00020409426 0 125.77081 0.015125182 8.881716e+09 Loop time of 4.31404 on 1 procs for 1000 steps with 4000 atoms Performance: 20.028 ns/day, 1.198 hours/ns, 231.802 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37645 | 0.37645 | 0.37645 | 0.0 | 8.73 Neigh | 3.631 | 3.631 | 3.631 | 0.0 | 84.17 Comm | 0.033963 | 0.033963 | 0.033963 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26683 | 0.26683 | 0.26683 | 0.0 | 6.19 Other | | 0.005736 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 0.0065 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.828714215756, Press = 46.9768423443239 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 70.41 | 70.41 | 70.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 243.31255 -0.00020409426 0 125.77081 0.015125182 8.881716e+09 71000 249.31551 -0.000300383 0 128.87371 0.013344308 1.0315383e+10 Loop time of 4.84463 on 1 procs for 1000 steps with 4000 atoms Performance: 17.834 ns/day, 1.346 hours/ns, 206.414 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46177 | 0.46177 | 0.46177 | 0.0 | 9.53 Neigh | 3.9191 | 3.9191 | 3.9191 | 0.0 | 80.90 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 2.95 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.31494 | 0.31494 | 0.31494 | 0.0 | 6.50 Other | | 0.005978 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22 ave 22 max 22 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22 Ave neighs/atom = 0.0055 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.81415042688, Press = 46.2663687891797 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 77.75 | 77.75 | 77.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 249.31551 -0.000300383 0 128.87371 0.013344308 1.0315383e+10 72000 253.76078 -0.00041841604 0 131.1714 0.011689598 1.1985495e+10 Loop time of 5.70287 on 1 procs for 1000 steps with 4000 atoms Performance: 15.150 ns/day, 1.584 hours/ns, 175.350 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38878 | 0.38878 | 0.38878 | 0.0 | 6.82 Neigh | 4.8001 | 4.8001 | 4.8001 | 0.0 | 84.17 Comm | 0.11926 | 0.11926 | 0.11926 | 0.0 | 2.09 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.36851 | 0.36851 | 0.36851 | 0.0 | 6.46 Other | | 0.02621 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 185 ave 185 max 185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.820392831335, Press = 45.5770425988466 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 88.87 | 88.87 | 88.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 253.76078 -0.00041841604 0 131.1714 0.011689598 1.1985495e+10 73000 254.69681 -0.00021240622 0 131.65545 0.01009938 1.3923929e+10 Loop time of 5.94801 on 1 procs for 1000 steps with 4000 atoms Performance: 14.526 ns/day, 1.652 hours/ns, 168.124 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39468 | 0.39468 | 0.39468 | 0.0 | 6.64 Neigh | 5.0844 | 5.0844 | 5.0844 | 0.0 | 85.48 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 1.89 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.31902 | 0.31902 | 0.31902 | 0.0 | 5.36 Other | | 0.03773 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 170 ave 170 max 170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.823749179444, Press = 44.9079350956474 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 97.88 | 97.88 | 97.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 254.69681 -0.00021240622 0 131.65545 0.01009938 1.3923929e+10 74000 253.4593 0.0011203779 0 131.0171 0.0086553832 1.6173864e+10 Loop time of 6.54985 on 1 procs for 1000 steps with 4000 atoms Performance: 13.191 ns/day, 1.819 hours/ns, 152.675 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34506 | 0.34506 | 0.34506 | 0.0 | 5.27 Neigh | 5.6867 | 5.6867 | 5.6867 | 0.0 | 86.82 Comm | 0.13685 | 0.13685 | 0.13685 | 0.0 | 2.09 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.35228 | 0.35228 | 0.35228 | 0.0 | 5.38 Other | | 0.02898 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 159 ave 159 max 159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.825275853225, Press = 44.2581720880693 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 111.4 | 111.4 | 111.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 253.4593 0.0011203779 0 131.0171 0.0086553832 1.6173864e+10 75000 257.40166 -0.0019675795 0 133.05186 0.0075632592 1.8789817e+10 Loop time of 7.54204 on 1 procs for 1000 steps with 4000 atoms Performance: 11.456 ns/day, 2.095 hours/ns, 132.590 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41514 | 0.41514 | 0.41514 | 0.0 | 5.50 Neigh | 6.5865 | 6.5865 | 6.5865 | 0.0 | 87.33 Comm | 0.16682 | 0.16682 | 0.16682 | 0.0 | 2.21 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.36751 | 0.36751 | 0.36751 | 0.0 | 4.87 Other | | 0.00602 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 149 ave 149 max 149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13 ave 13 max 13 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13 Ave neighs/atom = 0.00325 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.837634198514, Press = 43.6269291100848 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 124.3 | 124.3 | 124.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 257.40166 -0.0019675795 0 133.05186 0.0075632592 1.8789817e+10 76000 250.39033 -0.00016847882 0 129.42943 0.0063327485 2.1830252e+10 Loop time of 8.71536 on 1 procs for 1000 steps with 4000 atoms Performance: 9.914 ns/day, 2.421 hours/ns, 114.740 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37241 | 0.37241 | 0.37241 | 0.0 | 4.27 Neigh | 7.756 | 7.756 | 7.756 | 0.0 | 88.99 Comm | 0.24957 | 0.24957 | 0.24957 | 0.0 | 2.86 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31966 | 0.31966 | 0.31966 | 0.0 | 3.67 Other | | 0.01773 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 139 ave 139 max 139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.852002944746, Press = 43.0134269314147 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 140.6 | 140.6 | 140.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 250.39033 -0.00016847882 0 129.42943 0.0063327485 2.1830252e+10 77000 249.44478 -1.3684606e-05 0 128.94082 0.0054342253 2.5343802e+10 Loop time of 10.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 8.169 ns/day, 2.938 hours/ns, 94.551 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43393 | 0.43393 | 0.43393 | 0.0 | 4.10 Neigh | 9.3083 | 9.3083 | 9.3083 | 0.0 | 88.01 Comm | 0.53644 | 0.53644 | 0.53644 | 0.0 | 5.07 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24349 | 0.24349 | 0.24349 | 0.0 | 2.30 Other | | 0.0541 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 134 ave 134 max 134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11 ave 11 max 11 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11 Ave neighs/atom = 0.00275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.846533544988, Press = 42.4169290379368 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 162.4 | 162.4 | 162.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 249.44478 -1.3684606e-05 0 128.94082 0.0054342253 2.5343802e+10 78000 251.1618 -0.00023331322 0 129.82814 0.0047163987 2.9401934e+10 Loop time of 13.8851 on 1 procs for 1000 steps with 4000 atoms Performance: 6.223 ns/day, 3.857 hours/ns, 72.020 timesteps/s 29.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35384 | 0.35384 | 0.35384 | 0.0 | 2.55 Neigh | 12.809 | 12.809 | 12.809 | 0.0 | 92.25 Comm | 0.27129 | 0.27129 | 0.27129 | 0.0 | 1.95 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.44443 | 0.44443 | 0.44443 | 0.0 | 3.20 Other | | 0.006317 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 123 ave 123 max 123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.82545918679, Press = 41.8367396636435 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 181 | 181 | 181 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 251.1618 -0.00023331322 0 129.82814 0.0047163987 2.9401934e+10 79000 253.50665 -1.2044029e-05 0 131.04044 0.0041009073 3.4130639e+10 Loop time of 13.8273 on 1 procs for 1000 steps with 4000 atoms Performance: 6.248 ns/day, 3.841 hours/ns, 72.320 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36699 | 0.36699 | 0.36699 | 0.0 | 2.65 Neigh | 12.728 | 12.728 | 12.728 | 0.0 | 92.05 Comm | 0.27827 | 0.27827 | 0.27827 | 0.0 | 2.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38675 | 0.38675 | 0.38675 | 0.0 | 2.80 Other | | 0.06753 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 119 ave 119 max 119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.82310760409, Press = 41.2722007455417 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 210.4 | 210.4 | 210.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 253.50665 -1.2044029e-05 0 131.04044 0.0041009073 3.4130639e+10 80000 252.63092 -9.4662813e-07 0 130.58778 0.0035200945 3.9624821e+10 Loop time of 15.382 on 1 procs for 1000 steps with 4000 atoms Performance: 5.617 ns/day, 4.273 hours/ns, 65.011 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33569 | 0.33569 | 0.33569 | 0.0 | 2.18 Neigh | 14.096 | 14.096 | 14.096 | 0.0 | 91.64 Comm | 0.54488 | 0.54488 | 0.54488 | 0.0 | 3.54 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.39896 | 0.39896 | 0.39896 | 0.0 | 2.59 Other | | 0.006395 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 111 ave 111 max 111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.827211820309, Press = 40.7226881187484 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 239.7 | 239.7 | 239.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 252.63092 -9.4662813e-07 0 130.58778 0.0035200945 3.9624821e+10 81000 255.36915 0 0 132.0032 0.0030664069 4.598051e+10 Loop time of 16.6144 on 1 procs for 1000 steps with 4000 atoms Performance: 5.200 ns/day, 4.615 hours/ns, 60.189 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25991 | 0.25991 | 0.25991 | 0.0 | 1.56 Neigh | 15.388 | 15.388 | 15.388 | 0.0 | 92.62 Comm | 0.46765 | 0.46765 | 0.46765 | 0.0 | 2.81 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.44001 | 0.44001 | 0.44001 | 0.0 | 2.65 Other | | 0.05864 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.82059002232, Press = 40.1876102930611 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 275.6 | 275.6 | 275.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 255.36915 0 0 132.0032 0.0030664069 4.598051e+10 82000 254.98306 0 0 131.80363 0.0026378981 5.3368925e+10 Loop time of 19.7375 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.665 timesteps/s 30.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49212 | 0.49212 | 0.49212 | 0.0 | 2.49 Neigh | 18.318 | 18.318 | 18.318 | 0.0 | 92.81 Comm | 0.63366 | 0.63366 | 0.63366 | 0.0 | 3.21 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.28729 | 0.28729 | 0.28729 | 0.0 | 1.46 Other | | 0.006589 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.824444373683, Press = 39.6664068200463 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 313.1 | 313.1 | 313.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 254.98306 0 0 131.80363 0.0026378981 5.3368925e+10 83000 249.89601 -3.5772534e-07 0 129.17408 0.0022291134 6.1895959e+10 Loop time of 21.8479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.069 hours/ns, 45.771 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35697 | 0.35697 | 0.35697 | 0.0 | 1.63 Neigh | 20.573 | 20.573 | 20.573 | 0.0 | 94.17 Comm | 0.59535 | 0.59535 | 0.59535 | 0.0 | 2.72 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.29861 | 0.29861 | 0.29861 | 0.0 | 1.37 Other | | 0.0234 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.808954368466, Press = 39.1585452527497 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 361 | 361 | 361 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 249.89601 -3.5772534e-07 0 129.17408 0.0022291134 6.1895959e+10 84000 253.77304 -4.4763124e-07 0 131.17816 0.0019509719 7.1817387e+10 Loop time of 24.7205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.495 ns/day, 6.867 hours/ns, 40.452 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74812 | 0.74812 | 0.74812 | 0.0 | 3.03 Neigh | 23.063 | 23.063 | 23.063 | 0.0 | 93.29 Comm | 0.56448 | 0.56448 | 0.56448 | 0.0 | 2.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.33533 | 0.33533 | 0.33533 | 0.0 | 1.36 Other | | 0.009938 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.811319212448, Press = 38.6635206126189 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 411.3 | 411.3 | 411.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 253.77304 -4.4763124e-07 0 131.17816 0.0019509719 7.1817387e+10 85000 253.82915 0 0 131.20716 0.0016822753 8.3306631e+10 Loop time of 27.563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.135 ns/day, 7.656 hours/ns, 36.281 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3536 | 0.3536 | 0.3536 | 0.0 | 1.28 Neigh | 26.085 | 26.085 | 26.085 | 0.0 | 94.64 Comm | 0.64652 | 0.64652 | 0.64652 | 0.0 | 2.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.4214 | 0.4214 | 0.4214 | 0.0 | 1.53 Other | | 0.056 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 92 ave 92 max 92 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.80434406443, Press = 38.1808524598844 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 477.4 | 477.4 | 477.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 253.82915 0 0 131.20716 0.0016822753 8.3306631e+10 86000 256.68252 0 0 132.6821 0.0014664185 9.6643689e+10 Loop time of 32.9595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.155 hours/ns, 30.340 timesteps/s 29.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35701 | 0.35701 | 0.35701 | 0.0 | 1.08 Neigh | 31.294 | 31.294 | 31.294 | 0.0 | 94.95 Comm | 0.96853 | 0.96853 | 0.96853 | 0.0 | 2.94 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.33357 | 0.33357 | 0.33357 | 0.0 | 1.01 Other | | 0.006369 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 91 ave 91 max 91 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.806768148207, Press = 37.7100843360613 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 544.4 | 544.4 | 544.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 256.68252 0 0 132.6821 0.0014664185 9.6643689e+10 87000 248.37281 0 0 128.38672 0.0012230302 1.1212488e+11 Loop time of 37.9664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.276 ns/day, 10.546 hours/ns, 26.339 timesteps/s 29.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37932 | 0.37932 | 0.37932 | 0.0 | 1.00 Neigh | 36.024 | 36.024 | 36.024 | 0.0 | 94.88 Comm | 1.007 | 1.007 | 1.007 | 0.0 | 2.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51715 | 0.51715 | 0.51715 | 0.0 | 1.36 Other | | 0.03857 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 94 ave 94 max 94 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.810687558896, Press = 37.2507817652606 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 624.3 | 624.3 | 624.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 248.37281 0 0 128.38672 0.0012230302 1.1212488e+11 88000 253.18691 0 0 130.87518 0.0010754181 1.2998673e+11 Loop time of 45.9684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.769 hours/ns, 21.754 timesteps/s 29.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44064 | 0.44064 | 0.44064 | 0.0 | 0.96 Neigh | 44.109 | 44.109 | 44.109 | 0.0 | 95.96 Comm | 1.1249 | 1.1249 | 1.1249 | 0.0 | 2.45 Output | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.04 Modify | 0.26855 | 0.26855 | 0.26855 | 0.0 | 0.58 Other | | 0.007034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 91 ave 91 max 91 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.802305993932, Press = 36.8025311254577 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 726.7 | 726.7 | 726.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 253.18691 0 0 130.87518 0.0010754181 1.2998673e+11 89000 254.32006 0 0 131.46092 0.00093159136 1.5072674e+11 Loop time of 50.2753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.719 ns/day, 13.965 hours/ns, 19.890 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56405 | 0.56405 | 0.56405 | 0.0 | 1.12 Neigh | 47.625 | 47.625 | 47.625 | 0.0 | 94.73 Comm | 1.803 | 1.803 | 1.803 | 0.0 | 3.59 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2633 | 0.2633 | 0.2633 | 0.0 | 0.52 Other | | 0.01957 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.798174885328, Press = 36.3649385598829 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 840.1 | 840.1 | 840.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 254.32006 0 0 131.46092 0.00093159136 1.5072674e+11 90000 256.19837 0 0 132.43184 0.00080921208 1.7480311e+11 Loop time of 51.1914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.220 hours/ns, 19.535 timesteps/s 35.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35394 | 0.35394 | 0.35394 | 0.0 | 0.69 Neigh | 49.08 | 49.08 | 49.08 | 0.0 | 95.88 Comm | 1.3503 | 1.3503 | 1.3503 | 0.0 | 2.64 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.39909 | 0.39909 | 0.39909 | 0.0 | 0.78 Other | | 0.00782 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 74 ave 74 max 74 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.802095721535, Press = 35.9376286059383 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 965.1 | 965.1 | 965.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 256.19837 0 0 132.43184 0.00080921208 1.7480311e+11 91000 256.40432 0 0 132.53829 0.00069847836 2.0267842e+11 Loop time of 67.1569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.655 hours/ns, 14.891 timesteps/s 31.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45045 | 0.45045 | 0.45045 | 0.0 | 0.67 Neigh | 64.593 | 64.593 | 64.593 | 0.0 | 96.18 Comm | 1.7358 | 1.7358 | 1.7358 | 0.0 | 2.58 Output | 0.009079 | 0.009079 | 0.009079 | 0.0 | 0.01 Modify | 0.34395 | 0.34395 | 0.34395 | 0.0 | 0.51 Other | | 0.02453 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.800916594722, Press = 35.5202431585882 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1117 | 1117 | 1117 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 256.40432 0 0 132.53829 0.00069847836 2.0267842e+11 92000 245.38718 0 0 126.84341 0.00057671033 2.3492503e+11 Loop time of 74.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.833 hours/ns, 13.334 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43382 | 0.43382 | 0.43382 | 0.0 | 0.58 Neigh | 71.734 | 71.734 | 71.734 | 0.0 | 95.65 Comm