LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.85074 3.85074 3.85074 Created orthogonal box = (0 0 0) to (38.5074 38.5074 38.5074) 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 = 11.9781 ghost atom cutoff = 11.9781 binsize = 5.98904, bins = 7 7 7 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) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -795.46153 0 -654.26721 2641.2187 57099.47 1000 263.07028 -612.10412 0 -476.12012 1425.6131 68593.364 Loop time of 22.7403 on 1 procs for 1000 steps with 4000 atoms Performance: 3.799 ns/day, 6.317 hours/ns, 43.975 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.906 | 21.906 | 21.906 | 0.0 | 96.33 Neigh | 0.4628 | 0.4628 | 0.4628 | 0.0 | 2.04 Comm | 0.16068 | 0.16068 | 0.16068 | 0.0 | 0.71 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19215 | 0.19215 | 0.19215 | 0.0 | 0.84 Other | | 0.0189 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11429 ave 11429 max 11429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08112e+06 ave 1.08112e+06 max 1.08112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1081121 Ave neighs/atom = 270.28 Neighbor list builds = 7 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 263.07028 -612.10412 0 -476.12012 1425.6131 68593.364 2000 275.11772 -516.53667 0 -374.3252 489.37417 78712.655 Loop time of 19.7722 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.492 hours/ns, 50.576 timesteps/s 54.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.06 | 19.06 | 19.06 | 0.0 | 96.40 Neigh | 0.40293 | 0.40293 | 0.40293 | 0.0 | 2.04 Comm | 0.10456 | 0.10456 | 0.10456 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18146 | 0.18146 | 0.18146 | 0.0 | 0.92 Other | | 0.02305 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11064 ave 11064 max 11064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 951682 ave 951682 max 951682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 951682 Ave neighs/atom = 237.921 Neighbor list builds = 7 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 275.11772 -516.53667 0 -374.3252 489.37417 78712.655 3000 275.65466 -468.75121 0 -326.2622 141.35339 85570.333 Loop time of 19.9785 on 1 procs for 1000 steps with 4000 atoms Performance: 4.325 ns/day, 5.550 hours/ns, 50.054 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.291 | 19.291 | 19.291 | 0.0 | 96.56 Neigh | 0.29278 | 0.29278 | 0.29278 | 0.0 | 1.47 Comm | 0.071468 | 0.071468 | 0.071468 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.27661 | 0.27661 | 0.27661 | 0.0 | 1.38 Other | | 0.04715 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10835 ave 10835 max 10835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 868322 ave 868322 max 868322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868322 Ave neighs/atom = 217.081 Neighbor list builds = 6 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 275.65466 -468.75121 0 -326.2622 141.35339 85570.333 4000 274.95758 -451.50832 0 -309.37963 -63.500311 88869.791 Loop time of 18.6187 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.172 hours/ns, 53.709 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.024 | 18.024 | 18.024 | 0.0 | 96.81 Neigh | 0.33203 | 0.33203 | 0.33203 | 0.0 | 1.78 Comm | 0.07061 | 0.07061 | 0.07061 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 0.91 Other | | 0.02223 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 826587 ave 826587 max 826587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826587 Ave neighs/atom = 206.647 Neighbor list builds = 6 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 274.95758 -451.50832 0 -309.37963 -63.500311 88869.791 5000 267.4031 -448.21259 0 -309.98891 -108.00339 89392.285 Loop time of 14.7519 on 1 procs for 1000 steps with 4000 atoms Performance: 5.857 ns/day, 4.098 hours/ns, 67.788 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.292 | 14.292 | 14.292 | 0.0 | 96.88 Neigh | 0.17377 | 0.17377 | 0.17377 | 0.0 | 1.18 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.72 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14369 | 0.14369 | 0.14369 | 0.0 | 0.97 Other | | 0.03629 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10518 ave 10518 max 10518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 821627 ave 821627 max 821627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 821627 Ave neighs/atom = 205.407 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 270.447627903576, Press = -99.3788384846758 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 267.4031 -448.21259 0 -309.98891 -10883744 84316.816 6000 252.08072 -475.76304 0 -345.45966 39.388863 84921.292 Loop time of 19.3421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.373 hours/ns, 51.701 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.786 | 18.786 | 18.786 | 0.0 | 97.13 Neigh | 0.23793 | 0.23793 | 0.23793 | 0.0 | 1.23 Comm | 0.087149 | 0.087149 | 0.087149 | 0.0 | 0.45 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.21113 | 0.21113 | 0.21113 | 0.0 | 1.09 Other | | 0.01937 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10785 ave 10785 max 10785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 862733 ave 862733 max 862733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 862733 Ave neighs/atom = 215.683 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.743730217253, Press = 2.19224051351452 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 252.08072 -475.76304 0 -345.45966 39.388863 84921.292 7000 252.96085 -473.29143 0 -342.5331 29.342043 85289.379 Loop time of 15.4536 on 1 procs for 1000 steps with 4000 atoms Performance: 5.591 ns/day, 4.293 hours/ns, 64.710 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.951 | 14.951 | 14.951 | 0.0 | 96.75 Neigh | 0.20871 | 0.20871 | 0.20871 | 0.0 | 1.35 Comm | 0.071987 | 0.071987 | 0.071987 | 0.0 | 0.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18726 | 0.18726 | 0.18726 | 0.0 | 1.21 Other | | 0.03476 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10775 ave 10775 max 10775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 860338 ave 860338 max 860338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860338 Ave neighs/atom = 215.084 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.343325061258, Press = 6.8328337726421 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 252.96085 -473.29143 0 -342.5331 29.342043 85289.379 8000 251.55109 -471.58159 0 -341.55198 1.8423205 85598.662 Loop time of 14.5068 on 1 procs for 1000 steps with 4000 atoms Performance: 5.956 ns/day, 4.030 hours/ns, 68.933 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 97.17 Neigh | 0.14814 | 0.14814 | 0.14814 | 0.0 | 1.02 Comm | 0.05327 | 0.05327 | 0.05327 | 0.0 | 0.37 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.17854 | 0.17854 | 0.17854 | 0.0 | 1.23 Other | | 0.03098 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10725 ave 10725 max 10725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 856849 ave 856849 max 856849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 856849 Ave neighs/atom = 214.212 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.235208464569, Press = 5.90559882733537 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 251.55109 -471.58159 0 -341.55198 1.8423205 85598.662 9000 252.38335 -468.61999 0 -338.16018 75.819993 85946.328 Loop time of 13.6626 on 1 procs for 1000 steps with 4000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.192 timesteps/s 70.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.161 | 13.161 | 13.161 | 0.0 | 96.33 Neigh | 0.19744 | 0.19744 | 0.19744 | 0.0 | 1.45 Comm | 0.075554 | 0.075554 | 0.075554 | 0.0 | 0.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18042 | 0.18042 | 0.18042 | 0.0 | 1.32 Other | | 0.04772 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10699 ave 10699 max 10699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 852984 ave 852984 max 852984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 852984 Ave neighs/atom = 213.246 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.214760120984, Press = 2.65426995021316 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 252.38335 -468.61999 0 -338.16018 75.819993 85946.328 10000 255.64594 -471.49765 0 -339.35137 -59.110973 85636.275 Loop time of 17.1137 on 1 procs for 1000 steps with 4000 atoms Performance: 5.049 ns/day, 4.754 hours/ns, 58.433 timesteps/s 56.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.607 | 16.607 | 16.607 | 0.0 | 97.04 Neigh | 0.20535 | 0.20535 | 0.20535 | 0.0 | 1.20 Comm | 0.072401 | 0.072401 | 0.072401 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.19422 | 0.19422 | 0.19422 | 0.0 | 1.13 Other | | 0.03508 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10684 ave 10684 max 10684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 857125 ave 857125 max 857125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857125 Ave neighs/atom = 214.281 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.232231193995, Press = 0.551567713313108 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 255.64594 -471.49765 0 -339.35137 -59.110973 85636.275 11000 258.49551 -468.91325 0 -335.29399 118.19894 85733.697 Loop time of 18.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 4.787 ns/day, 5.014 hours/ns, 55.400 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.486 | 17.486 | 17.486 | 0.0 | 96.87 Neigh | 0.20843 | 0.20843 | 0.20843 | 0.0 | 1.15 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 0.71 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.18592 | 0.18592 | 0.18592 | 0.0 | 1.03 Other | | 0.04189 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10741 ave 10741 max 10741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 856604 ave 856604 max 856604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 856604 Ave neighs/atom = 214.151 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.284971626557, Press = 4.71484216956095 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 258.49551 -468.91325 0 -335.29399 118.19894 85733.697 12000 256.32916 -469.64399 0 -337.14455 44.922423 85614.962 Loop time of 12.6721 on 1 procs for 1000 steps with 4000 atoms Performance: 6.818 ns/day, 3.520 hours/ns, 78.913 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.201 | 12.201 | 12.201 | 0.0 | 96.28 Neigh | 0.18864 | 0.18864 | 0.18864 | 0.0 | 1.49 Comm | 0.068462 | 0.068462 | 0.068462 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19417 | 0.19417 | 0.19417 | 0.0 | 1.53 Other | | 0.02024 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10756 ave 10756 max 10756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 859647 ave 859647 max 859647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 859647 Ave neighs/atom = 214.912 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.408150491591, Press = 3.62744620767619 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 256.32916 -469.64399 0 -337.14455 44.922423 85614.962 13000 258.66341 -474.43978 0 -340.73374 -63.633459 85353.008 Loop time of 22.0817 on 1 procs for 1000 steps with 4000 atoms Performance: 3.913 ns/day, 6.134 hours/ns, 45.286 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.352 | 21.352 | 21.352 | 0.0 | 96.70 Neigh | 0.30119 | 0.30119 | 0.30119 | 0.0 | 1.36 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.28897 | 0.28897 | 0.28897 | 0.0 | 1.31 Other | | 0.03476 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10762 ave 10762 max 10762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 862916 ave 862916 max 862916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 862916 Ave neighs/atom = 215.729 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.459943496977, Press = 4.09092681660664 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 258.66341 -474.43978 0 -340.73374 -63.633459 85353.008 14000 249.86095 -477.47201 0 -348.31606 113.66167 84602.476 Loop time of 21.3387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.049 ns/day, 5.927 hours/ns, 46.863 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.7 | 20.7 | 20.7 | 0.0 | 97.01 Neigh | 0.27242 | 0.27242 | 0.27242 | 0.0 | 1.28 Comm | 0.074219 | 0.074219 | 0.074219 | 0.0 | 0.35 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.24074 | 0.24074 | 0.24074 | 0.0 | 1.13 Other | | 0.05138 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10878 ave 10878 max 10878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 869638 ave 869638 max 869638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869638 Ave neighs/atom = 217.41 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.434486443567, Press = 3.42464278098958 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 249.86095 -477.47201 0 -348.31606 113.66167 84602.476 15000 250.88839 -472.17368 0 -342.48663 -72.152733 85462.229 Loop time of 19.1039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.523 ns/day, 5.307 hours/ns, 52.345 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.591 | 18.591 | 18.591 | 0.0 | 97.31 Neigh | 0.21534 | 0.21534 | 0.21534 | 0.0 | 1.13 Comm | 0.093657 | 0.093657 | 0.093657 | 0.0 | 0.49 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.16916 | 0.16916 | 0.16916 | 0.0 | 0.89 Other | | 0.03503 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10728 ave 10728 max 10728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 858753 ave 858753 max 858753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 858753 Ave neighs/atom = 214.688 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.441644438797, Press = 1.4130923906979 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 250.88839 -472.17368 0 -342.48663 -72.152733 85462.229 16000 248.69139 -472.41859 0 -343.86719 -30.312075 85399.014 Loop time of 18.5097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.668 ns/day, 5.142 hours/ns, 54.026 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.993 | 17.993 | 17.993 | 0.0 | 97.21 Neigh | 0.19027 | 0.19027 | 0.19027 | 0.0 | 1.03 Comm | 0.084174 | 0.084174 | 0.084174 | 0.0 | 0.45 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22363 | 0.22363 | 0.22363 | 0.0 | 1.21 Other | | 0.01823 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10740 ave 10740 max 10740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 861743 ave 861743 max 861743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 861743 Ave neighs/atom = 215.436 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.316653376335, Press = 3.58203740955373 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 248.69139 -472.41859 0 -343.86719 -30.312075 85399.014 17000 250.94705 -473.09844 0 -343.38107 -44.476961 85287.63 Loop time of 18.7031 on 1 procs for 1000 steps with 4000 atoms Performance: 4.620 ns/day, 5.195 hours/ns, 53.467 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.029 | 18.029 | 18.029 | 0.0 | 96.39 Neigh | 0.27871 | 0.27871 | 0.27871 | 0.0 | 1.49 Comm | 0.097877 | 0.097877 | 0.097877 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27921 | 0.27921 | 0.27921 | 0.0 | 1.49 Other | | 0.01872 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10699 ave 10699 max 10699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 858617 ave 858617 max 858617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 858617 Ave neighs/atom = 214.654 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.284137602489, Press = 0.792536514932073 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 250.94705 -473.09844 0 -343.38107 -44.476961 85287.63 18000 253.31484 -471.50507 0 -340.56377 -36.229241 85607.879 Loop time of 19.2488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.347 hours/ns, 51.951 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.643 | 18.643 | 18.643 | 0.0 | 96.85 Neigh | 0.25935 | 0.25935 | 0.25935 | 0.0 | 1.35 Comm | 0.084831 | 0.084831 | 0.084831 | 0.0 | 0.44 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.23188 | 0.23188 | 0.23188 | 0.0 | 1.20 Other | | 0.02964 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 855986 ave 855986 max 855986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 855986 Ave neighs/atom = 213.996 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.167308807571, Press = 1.28221551876685 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 253.31484 -471.50507 0 -340.56377 -36.229241 85607.879 19000 258.70913 -473.83497 0 -340.1053 -22.470876 85264.856 Loop time of 18.6971 on 1 procs for 1000 steps with 4000 atoms Performance: 4.621 ns/day, 5.194 hours/ns, 53.484 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.008 | 18.008 | 18.008 | 0.0 | 96.31 Neigh | 0.27385 | 0.27385 | 0.27385 | 0.0 | 1.46 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 0.60 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27851 | 0.27851 | 0.27851 | 0.0 | 1.49 Other | | 0.02526 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 857328 ave 857328 max 857328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857328 Ave neighs/atom = 214.332 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.162460826979, Press = 0.315572450478922 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 258.70913 -473.83497 0 -340.1053 -22.470876 85264.856 20000 259.46895 -472.45987 0 -338.33743 -163.89208 85682.797 Loop time of 20.106 on 1 procs for 1000 steps with 4000 atoms Performance: 4.297 ns/day, 5.585 hours/ns, 49.736 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.385 | 19.385 | 19.385 | 0.0 | 96.42 Neigh | 0.23068 | 0.23068 | 0.23068 | 0.0 | 1.15 Comm | 0.139 | 0.139 | 0.139 | 0.0 | 0.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.32458 | 0.32458 | 0.32458 | 0.0 | 1.61 Other | | 0.02631 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853258 ave 853258 max 853258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853258 Ave neighs/atom = 213.315 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.18740369526, Press = 0.89163505639915 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 259.46895 -472.45987 0 -338.33743 -163.89208 85682.797 21000 252.44344 -466.28362 0 -335.79275 167.84337 86265.523 Loop time of 18.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.709 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.232 | 18.232 | 18.232 | 0.0 | 96.10 Neigh | 0.23307 | 0.23307 | 0.23307 | 0.0 | 1.23 Comm | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.79 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.29751 | 0.29751 | 0.29751 | 0.0 | 1.57 Other | | 0.05972 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10602 ave 10602 max 10602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 842082 ave 842082 max 842082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 842082 Ave neighs/atom = 210.52 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.191487949433, Press = -0.635354884599059 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 252.44344 -466.28362 0 -335.79275 167.84337 86265.523 22000 253.95123 -468.64109 0 -337.37082 252.24582 85651.219 Loop time of 19.3479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.685 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.683 | 18.683 | 18.683 | 0.0 | 96.56 Neigh | 0.26144 | 0.26144 | 0.26144 | 0.0 | 1.35 Comm | 0.10998 | 0.10998 | 0.10998 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.25725 | 0.25725 | 0.25725 | 0.0 | 1.33 Other | | 0.03651 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 853826 ave 853826 max 853826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 853826 Ave neighs/atom = 213.457 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.316272928442, Press = 1.48715478226315 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 253.95123 -468.64109 0 -337.37082 252.24582 85651.219 23000 254.44119 -475.78666 0 -344.26313 46.947082 84826.145 Loop time of 19.2461 on 1 procs for 1000 steps with 4000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.959 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.591 | 18.591 | 18.591 | 0.0 | 96.60 Neigh | 0.2493 | 0.2493 | 0.2493 | 0.0 | 1.30 Comm | 0.063551 | 0.063551 | 0.063551 | 0.0 | 0.33 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.32131 | 0.32131 | 0.32131 | 0.0 | 1.67 Other | | 0.02092 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 866394 ave 866394 max 866394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866394 Ave neighs/atom = 216.599 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.359231878063, Press = 2.78107179990414 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 254.44119 -475.78666 0 -344.26313 46.947082 84826.145 24000 250.65262 -476.10432 0 -346.53914 -93.838882 84969.338 Loop time of 19.6731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.465 hours/ns, 50.831 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.051 | 19.051 | 19.051 | 0.0 | 96.84 Neigh | 0.24415 | 0.24415 | 0.24415 | 0.0 | 1.24 Comm | 0.060254 | 0.060254 | 0.060254 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.29274 | 0.29274 | 0.29274 | 0.0 | 1.49 Other | | 0.02479 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10721 ave 10721 max 10721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 868261 ave 868261 max 868261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868261 Ave neighs/atom = 217.065 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.3212835724, Press = 2.82589164430016 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 250.65262 -476.10432 0 -346.53914 -93.838882 84969.338 25000 245.97753 -472.47991 0 -345.33134 -102.74044 85437.685 Loop time of 19.7143 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.724 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.142 | 19.142 | 19.142 | 0.0 | 97.10 Neigh | 0.23687 | 0.23687 | 0.23687 | 0.0 | 1.20 Comm | 0.095876 | 0.095876 | 0.095876 | 0.0 | 0.49 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.21099 | 0.21099 | 0.21099 | 0.0 | 1.07 Other | | 0.02884 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10698 ave 10698 max 10698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 859307 ave 859307 max 859307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 859307 Ave neighs/atom = 214.827 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.276299392786, Press = 1.53923153630363 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 245.97753 -472.47991 0 -345.33134 -102.74044 85437.685 26000 246.96233 -473.59657 0 -345.93895 -36.430847 85266.239 Loop time of 19.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.383 ns/day, 5.476 hours/ns, 50.724 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.084 | 19.084 | 19.084 | 0.0 | 96.80 Neigh | 0.24934 | 0.24934 | 0.24934 | 0.0 | 1.26 Comm | 0.072516 | 0.072516 | 0.072516 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.28377 | 0.28377 | 0.28377 | 0.0 | 1.44 Other | | 0.02476 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10721 ave 10721 max 10721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 859178 ave 859178 max 859178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 859178 Ave neighs/atom = 214.794 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.225697590282, Press = 0.887321572714613 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 246.96233 -473.59657 0 -345.93895 -36.430847 85266.239 27000 250.37999 -468.54397 0 -339.11972 -18.989965 86249.845 Loop time of 18.843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.070 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.17 | 18.17 | 18.17 | 0.0 | 96.43 Neigh | 0.24121 | 0.24121 | 0.24121 | 0.0 | 1.28 Comm | 0.090629 | 0.090629 | 0.090629 | 0.0 | 0.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.29264 | 0.29264 | 0.29264 | 0.0 | 1.55 Other | | 0.049 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 846763 ave 846763 max 846763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846763 Ave neighs/atom = 211.691 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.230045351724, Press = 0.584919591106901 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 250.37999 -468.54397 0 -339.11972 -18.989965 86249.845 28000 248.99081 -470.13676 0 -341.4306 -60.091709 85997.571 Loop time of 17.3602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.977 ns/day, 4.822 hours/ns, 57.603 timesteps/s 53.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.734 | 16.734 | 16.734 | 0.0 | 96.39 Neigh | 0.26377 | 0.26377 | 0.26377 | 0.0 | 1.52 Comm | 0.091901 | 0.091901 | 0.091901 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.24939 | 0.24939 | 0.24939 | 0.0 | 1.44 Other | | 0.02084 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 847084 ave 847084 max 847084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 847084 Ave neighs/atom = 211.771 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.21134720332, Press = 0.24125502415157 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 248.99081 -470.13676 0 -341.4306 -60.091709 85997.571 29000 252.55227 -474.33648 0 -343.78935 -114.12172 85301.189 Loop time of 13.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 6.521 ns/day, 3.681 hours/ns, 75.470 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.843 | 12.843 | 12.843 | 0.0 | 96.93 Neigh | 0.15955 | 0.15955 | 0.15955 | 0.0 | 1.20 Comm | 0.072912 | 0.072912 | 0.072912 | 0.0 | 0.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15512 | 0.15512 | 0.15512 | 0.0 | 1.17 Other | | 0.01932 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 857856 ave 857856 max 857856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857856 Ave neighs/atom = 214.464 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.218407572911, Press = 0.524731064945396 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 252.55227 -474.33648 0 -343.78935 -114.12172 85301.189 30000 252.22102 -473.90257 0 -343.52667 119.29538 85103.172 Loop time of 12.9598 on 1 procs for 1000 steps with 4000 atoms Performance: 6.667 ns/day, 3.600 hours/ns, 77.162 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.512 | 12.512 | 12.512 | 0.0 | 96.55 Neigh | 0.18415 | 0.18415 | 0.18415 | 0.0 | 1.42 Comm | 0.071942 | 0.071942 | 0.071942 | 0.0 | 0.56 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15832 | 0.15832 | 0.15832 | 0.0 | 1.22 Other | | 0.03324 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10717 ave 10717 max 10717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 860570 ave 860570 max 860570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860570 Ave neighs/atom = 215.143 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.229025911112, Press = 1.00113501386067 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 252.22102 -473.90257 0 -343.52667 119.29538 85103.172 31000 253.90601 -471.92179 0 -340.6749 23.477074 85571.289 Loop time of 13.1062 on 1 procs for 1000 steps with 4000 atoms Performance: 6.592 ns/day, 3.641 hours/ns, 76.300 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.588 | 12.588 | 12.588 | 0.0 | 96.04 Neigh | 0.26728 | 0.26728 | 0.26728 | 0.0 | 2.04 Comm | 0.057563 | 0.057563 | 0.057563 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16394 | 0.16394 | 0.16394 | 0.0 | 1.25 Other | | 0.02978 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10715 ave 10715 max 10715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 857823 ave 857823 max 857823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 857823 Ave neighs/atom = 214.456 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.16621388902, Press = 0.922163462919306 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.90601 -471.92179 0 -340.6749 23.477074 85571.289 32000 254.7879 -475.93042 0 -344.22768 561.56435 84276.895 Loop time of 20.6405 on 1 procs for 1000 steps with 4000 atoms Performance: 4.186 ns/day, 5.733 hours/ns, 48.448 timesteps/s 45.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.865 | 19.865 | 19.865 | 0.0 | 96.24 Neigh | 0.33526 | 0.33526 | 0.33526 | 0.0 | 1.62 Comm | 0.12654 | 0.12654 | 0.12654 | 0.0 | 0.61 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.2721 | 0.2721 | 0.2721 | 0.0 | 1.32 Other | | 0.04153 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10745 ave 10745 max 10745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 865441 ave 865441 max 865441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 865441 Ave neighs/atom = 216.36 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.168960171914, Press = 0.95974769843272 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 254.7879 -475.93042 0 -344.22768 561.56435 84276.895 33000 248.36223 -473.94413 0 -345.56288 66.847153 84953.69 Loop time of 23.8783 on 1 procs for 1000 steps with 4000 atoms Performance: 3.618 ns/day, 6.633 hours/ns, 41.879 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.078 | 23.078 | 23.078 | 0.0 | 96.65 Neigh | 0.28915 | 0.28915 | 0.28915 | 0.0 | 1.21 Comm | 0.16663 | 0.16663 | 0.16663 | 0.0 | 0.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.31935 | 0.31935 | 0.31935 | 0.0 | 1.34 Other | | 0.02491 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10712 ave 10712 max 10712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 867011 ave 867011 max 867011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867011 Ave neighs/atom = 216.753 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.174740238918, Press = 1.85192894210231 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 248.36223 -473.94413 0 -345.56288 66.847153 84953.69 34000 255.52879 -475.32156 0 -343.23584 88.327158 85031.721 Loop time of 22.4869 on 1 procs for 1000 steps with 4000 atoms Performance: 3.842 ns/day, 6.246 hours/ns, 44.470 timesteps/s 42.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.797 | 21.797 | 21.797 | 0.0 | 96.93 Neigh | 0.24989 | 0.24989 | 0.24989 | 0.0 | 1.11 Comm | 0.13929 | 0.13929 | 0.13929 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25672 | 0.25672 | 0.25672 | 0.0 | 1.14 Other | | 0.04445 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10730 ave 10730 max 10730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 865974 ave 865974 max 865974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 865974 Ave neighs/atom = 216.494 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.135807444196, Press = 2.4855766139131 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 255.52879 -475.32156 0 -343.23584 88.327158 85031.721 35000 256.66624 -471.17324 0 -338.49955 -230.59963 85849.507 Loop time of 22.5055 on 1 procs for 1000 steps with 4000 atoms Performance: 3.839 ns/day, 6.252 hours/ns, 44.434 timesteps/s 41.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.787 | 21.787 | 21.787 | 0.0 | 96.81 Neigh | 0.33717 | 0.33717 | 0.33717 | 0.0 | 1.50 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.51 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.24139 | 0.24139 | 0.24139 | 0.0 | 1.07 Other | | 0.02498 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 851266 ave 851266 max 851266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 851266 Ave neighs/atom = 212.816 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.085887185827, Press = 1.09756740802155 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 256.66624 -471.17324 0 -338.49955 -230.59963 85849.507 36000 249.09731 -474.49939 0 -345.73817 167.04264 84853.548 Loop time of 20.6802 on 1 procs for 1000 steps with 4000 atoms Performance: 4.178 ns/day, 5.745 hours/ns, 48.355 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.077 | 20.077 | 20.077 | 0.0 | 97.08 Neigh | 0.2369 | 0.2369 | 0.2369 | 0.0 | 1.15 Comm | 0.069108 | 0.069108 | 0.069108 | 0.0 | 0.33 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27777 | 0.27777 | 0.27777 | 0.0 | 1.34 Other | | 0.01963 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 860075 ave 860075 max 860075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 860075 Ave neighs/atom = 215.019 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.089883031558, Press = 0.871765810157722 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 249.09731 -474.49939 0 -345.73817 167.04264 84853.548 37000 259.25175 -472.31399 0 -338.30383 -154.81491 85685.755 Loop time of 20.5268 on 1 procs for 1000 steps with 4000 atoms Performance: 4.209 ns/day, 5.702 hours/ns, 48.717 timesteps/s 43.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.873 | 19.873 | 19.873 | 0.0 | 96.81 Neigh | 0.23471 | 0.23471 | 0.23471 | 0.0 | 1.14 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 0.64 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.25727 | 0.25727 | 0.25727 | 0.0 | 1.25 Other | | 0.03019 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10551 ave 10551 max 10551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 850927 ave 850927 max 850927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850927 Ave neighs/atom = 212.732 Neighbor list builds = 5 Dangerous builds = 0 85425.8711853615 ALL DONE Total wall time: 0:11:27 Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 289.84457 -400.54587 0 -250.72193 131.3898 98975.894 38000 290.51251 -400.24127 0 -250.07206 -224.20512 99892.176 Loop time of 20.6921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.748 hours/ns, 48.328 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.836 | 19.836 | 19.836 | 0.0 | 95.86 Neigh | 0.3375 | 0.3375 | 0.3375 | 0.0 | 1.63 Comm | 0.18058 | 0.18058 | 0.18058 | 0.0 | 0.87 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.28509 | 0.28509 | 0.28509 | 0.0 | 1.38 Other | | 0.05342 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10010 ave 10010 max 10010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 732089 ave 732089 max 732089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732089 Ave neighs/atom = 183.022 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.319161692428, Press = 1.13874048270426 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 290.51251 -400.24127 0 -250.07206 -224.20512 99892.176 39000 295.81625 -400.2865 0 -247.37573 -48.923947 99564.626 Loop time of 20.6421 on 1 procs for 1000 steps with 4000 atoms Performance: 4.186 ns/day, 5.734 hours/ns, 48.445 timesteps/s 43.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.823 | 19.823 | 19.823 | 0.0 | 96.03 Neigh | 0.35011 | 0.35011 | 0.35011 | 0.0 | 1.70 Comm | 0.084036 | 0.084036 | 0.084036 | 0.0 | 0.41 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.32078 | 0.32078 | 0.32078 | 0.0 | 1.55 Other | | 0.06422 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10055 ave 10055 max 10055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734275 ave 734275 max 734275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734275 Ave neighs/atom = 183.569 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.310277949216, Press = 1.2644832682006 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 295.81625 -400.2865 0 -247.37573 -48.923947 99564.626 40000 297.96864 -400.10038 0 -246.07702 41.326166 99346.966 Loop time of 20.1128 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.587 hours/ns, 49.720 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.22 | 19.22 | 19.22 | 0.0 | 95.56 Neigh | 0.37663 | 0.37663 | 0.37663 | 0.0 | 1.87 Comm | 0.12957 | 0.12957 | 0.12957 | 0.0 | 0.64 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.35394 | 0.35394 | 0.35394 | 0.0 | 1.76 Other | | 0.03305 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10099 ave 10099 max 10099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 736112 ave 736112 max 736112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736112 Ave neighs/atom = 184.028 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.30040774282, Press = 1.32966977025763 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 297.96864 -400.10038 0 -246.07702 41.326166 99346.966 41000 298.89409 -398.71922 0 -244.21749 142.95875 99506.402 Loop time of 20.0647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.306 ns/day, 5.574 hours/ns, 49.839 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 96.26 Neigh | 0.34328 | 0.34328 | 0.34328 | 0.0 | 1.71 Comm | 0.075097 | 0.075097 | 0.075097 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27929 | 0.27929 | 0.27929 | 0.0 | 1.39 Other | | 0.05312 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10089 ave 10089 max 10089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 734944 ave 734944 max 734944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734944 Ave neighs/atom = 183.736 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.323656597192, Press = 1.52925557916434 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 298.89409 -398.71922 0 -244.21749 142.95875 99506.402 42000 299.71674 -398.60941 0 -243.68243 -68.604189 100206.33 Loop time of 19.559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.417 ns/day, 5.433 hours/ns, 51.127 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.816 | 18.816 | 18.816 | 0.0 | 96.20 Neigh | 0.3025 | 0.3025 | 0.3025 | 0.0 | 1.55 Comm | 0.14063 | 0.14063 | 0.14063 | 0.0 | 0.72 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26852 | 0.26852 | 0.26852 | 0.0 | 1.37 Other | | 0.03116 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9974 ave 9974 max 9974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726650 ave 726650 max 726650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726650 Ave neighs/atom = 181.662 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.332539769938, Press = 0.840841938818417 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 299.71674 -398.60941 0 -243.68243 -68.604189 100206.33 43000 297.36379 -396.4999 0 -242.78919 211.03266 100327.78 Loop time of 20.5818 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.587 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.811 | 19.811 | 19.811 | 0.0 | 96.26 Neigh | 0.31457 | 0.31457 | 0.31457 | 0.0 | 1.53 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.51 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27904 | 0.27904 | 0.27904 | 0.0 | 1.36 Other | | 0.07103 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9984 ave 9984 max 9984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725635 ave 725635 max 725635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725635 Ave neighs/atom = 181.409 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.342029201899, Press = 1.02822544691132 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 297.36379 -396.4999 0 -242.78919 211.03266 100327.78 44000 290.82326 -397.30247 0 -246.97264 10.579459 100471.73 Loop time of 22.4788 on 1 procs for 1000 steps with 4000 atoms Performance: 3.844 ns/day, 6.244 hours/ns, 44.486 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.666 | 21.666 | 21.666 | 0.0 | 96.39 Neigh | 0.27903 | 0.27903 | 0.27903 | 0.0 | 1.24 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.32308 | 0.32308 | 0.32308 | 0.0 | 1.44 Other | | 0.09111 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9975 ave 9975 max 9975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 726333 ave 726333 max 726333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726333 Ave neighs/atom = 181.583 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.279717839094, Press = 1.19389217448732 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 290.82326 -397.30247 0 -246.97264 10.579459 100471.73 45000 294.34439 -394.94956 0 -242.79962 26.00437 100895.45 Loop time of 19.7081 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.474 hours/ns, 50.741 timesteps/s 41.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.882 | 18.882 | 18.882 | 0.0 | 95.81 Neigh | 0.28751 | 0.28751 | 0.28751 | 0.0 | 1.46 Comm | 0.1563 | 0.1563 | 0.1563 | 0.0 | 0.79 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.32855 | 0.32855 | 0.32855 | 0.0 | 1.67 Other | | 0.05357 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9996 ave 9996 max 9996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723223 ave 723223 max 723223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723223 Ave neighs/atom = 180.806 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.297920058856, Press = 0.638396870109186 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 294.34439 -394.94956 0 -242.79962 26.00437 100895.45 46000 295.1018 -395.8494 0 -243.30795 -57.939279 100704.96 Loop time of 20.6093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.192 ns/day, 5.725 hours/ns, 48.522 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.891 | 19.891 | 19.891 | 0.0 | 96.52 Neigh | 0.31902 | 0.31902 | 0.31902 | 0.0 | 1.55 Comm | 0.07105 | 0.07105 | 0.07105 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.27585 | 0.27585 | 0.27585 | 0.0 | 1.34 Other | | 0.05196 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10002 ave 10002 max 10002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 725979 ave 725979 max 725979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 725979 Ave neighs/atom = 181.495 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.277762639575, Press = 1.25486472767068 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 295.1018 -395.8494 0 -243.30795 -57.939279 100704.96 47000 289.33199 -397.84451 0 -248.28553 -101.88395 100188.8 Loop time of 20.0917 on 1 procs for 1000 steps with 4000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.772 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.236 | 19.236 | 19.236 | 0.0 | 95.74 Neigh | 0.34863 | 0.34863 | 0.34863 | 0.0 | 1.74 Comm | 0.11564 | 0.11564 | 0.11564 | 0.0 | 0.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.30146 | 0.30146 | 0.30146 | 0.0 | 1.50 Other | | 0.08961 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9956 ave 9956 max 9956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 730696 ave 730696 max 730696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730696 Ave neighs/atom = 182.674 Neighbor list builds = 6 Dangerous builds = 0 99486.3807822974 ALL DONE Total wall time: 0:13:39 : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 309.81882 -318.05261 0 -157.90376 -62.598275 127106.39 48000 310.72608 -324.91593 0 -164.2981 -39.322309 124552.34 Loop time of 14.7365 on 1 procs for 1000 steps with 4000 atoms Performance: 5.863 ns/day, 4.093 hours/ns, 67.859 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.963 | 13.963 | 13.963 | 0.0 | 94.75 Neigh | 0.26002 | 0.26002 | 0.26002 | 0.0 | 1.76 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.70 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.30483 | 0.30483 | 0.30483 | 0.0 | 2.07 Other | | 0.1056 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9133 ave 9133 max 9133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584060 ave 584060 max 584060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584060 Ave neighs/atom = 146.015 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.009966313709, Press = 4.33791687613323 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 310.72608 -324.91593 0 -164.2981 -39.322309 124552.34 49000 312.813 -321.14522 0 -159.44864 -89.617879 125999.45 Loop time of 15.1519 on 1 procs for 1000 steps with 4000 atoms Performance: 5.702 ns/day, 4.209 hours/ns, 65.999 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.541 | 14.541 | 14.541 | 0.0 | 95.97 Neigh | 0.25423 | 0.25423 | 0.25423 | 0.0 | 1.68 Comm | 0.064545 | 0.064545 | 0.064545 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27393 | 0.27393 | 0.27393 | 0.0 | 1.81 Other | | 0.01846 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9036 ave 9036 max 9036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 578796 ave 578796 max 578796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578796 Ave neighs/atom = 144.699 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.990843164346, Press = 4.77889723414891 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 312.813 -321.14522 0 -159.44864 -89.617879 125999.45 50000 306.46328 -324.68149 0 -166.26715 -24.650277 125381.34 Loop time of 14.7167 on 1 procs for 1000 steps with 4000 atoms Performance: 5.871 ns/day, 4.088 hours/ns, 67.950 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.08 | 14.08 | 14.08 | 0.0 | 95.68 Neigh | 0.21993 | 0.21993 | 0.21993 | 0.0 | 1.49 Comm | 0.065985 | 0.065985 | 0.065985 | 0.0 | 0.45 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.31015 | 0.31015 | 0.31015 | 0.0 | 2.11 Other | | 0.04026 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9167 ave 9167 max 9167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 581297 ave 581297 max 581297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581297 Ave neighs/atom = 145.324 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.995502907436, Press = 4.5984231514709 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 306.46328 -324.68149 0 -166.26715 -24.650277 125381.34 51000 320.2981 -325.00145 0 -159.43573 131.43602 124551.52 Loop time of 15.4179 on 1 procs for 1000 steps with 4000 atoms Performance: 5.604 ns/day, 4.283 hours/ns, 64.859 timesteps/s 41.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.744 | 14.744 | 14.744 | 0.0 | 95.63 Neigh | 0.2739 | 0.2739 | 0.2739 | 0.0 | 1.78 Comm | 0.13599 | 0.13599 | 0.13599 | 0.0 | 0.88 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.23489 | 0.23489 | 0.23489 | 0.0 | 1.52 Other | | 0.02882 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9244 ave 9244 max 9244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 587392 ave 587392 max 587392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587392 Ave neighs/atom = 146.848 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.005766512309, Press = 5.15637826886754 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 320.2981 -325.00145 0 -159.43573 131.43602 124551.52 52000 305.26945 -325.82449 0 -168.02725 -48.298318 125098.42 Loop time of 15.2642 on 1 procs for 1000 steps with 4000 atoms Performance: 5.660 ns/day, 4.240 hours/ns, 65.513 timesteps/s 42.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.564 | 14.564 | 14.564 | 0.0 | 95.41 Neigh | 0.20953 | 0.20953 | 0.20953 | 0.0 | 1.37 Comm | 0.12214 | 0.12214 | 0.12214 | 0.0 | 0.80 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.27891 | 0.27891 | 0.27891 | 0.0 | 1.83 Other | | 0.08998 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9169 ave 9169 max 9169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 585262 ave 585262 max 585262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 585262 Ave neighs/atom = 146.315 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.014212857621, Press = 4.70966803984272 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 305.26945 -325.82449 0 -168.02725 -48.298318 125098.42 53000 314.09796 -323.18637 0 -160.82558 -16.099891 126015.95 Loop time of 15.0739 on 1 procs for 1000 steps with 4000 atoms Performance: 5.732 ns/day, 4.187 hours/ns, 66.340 timesteps/s 43.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.45 | 14.45 | 14.45 | 0.0 | 95.86 Neigh | 0.25338 | 0.25338 | 0.25338 | 0.0 | 1.68 Comm | 0.066074 | 0.066074 | 0.066074 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.28523 | 0.28523 | 0.28523 | 0.0 | 1.89 Other | | 0.01887 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9173 ave 9173 max 9173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 580893 ave 580893 max 580893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580893 Ave neighs/atom = 145.223 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.001666441575, Press = 4.85660605025602 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 314.09796 -323.18637 0 -160.82558 -16.099891 126015.95 54000 306.50511 -323.20609 0 -164.77013 82.314431 125898.78 Loop time of 17.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 4.994 ns/day, 4.806 hours/ns, 57.799 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.616 | 16.616 | 16.616 | 0.0 | 96.04 Neigh | 0.25521 | 0.25521 | 0.25521 | 0.0 | 1.48 Comm | 0.12604 | 0.12604 | 0.12604 | 0.0 | 0.73 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.27606 | 0.27606 | 0.27606 | 0.0 | 1.60 Other | | 0.02769 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9092 ave 9092 max 9092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 581290 ave 581290 max 581290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581290 Ave neighs/atom = 145.322 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.990155841395, Press = 4.13524453974471 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 306.50511 -323.20609 0 -164.77013 82.314431 125898.78 55000 315.29492 -325.27721 0 -162.29769 119.35686 125351.23 Loop time of 16.6244 on 1 procs for 1000 steps with 4000 atoms Performance: 5.197 ns/day, 4.618 hours/ns, 60.153 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.989 | 15.989 | 15.989 | 0.0 | 96.18 Neigh | 0.26251 | 0.26251 | 0.26251 | 0.0 | 1.58 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 0.60 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22959 | 0.22959 | 0.22959 | 0.0 | 1.38 Other | | 0.04251 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9101 ave 9101 max 9101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 583742 ave 583742 max 583742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583742 Ave neighs/atom = 145.935 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.995593464777, Press = 4.43682690345376 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 315.29492 -325.27721 0 -162.29769 119.35686 125351.23 56000 314.281 -322.52928 0 -160.07388 -44.066837 127461.16 Loop time of 16.8549 on 1 procs for 1000 steps with 4000 atoms Performance: 5.126 ns/day, 4.682 hours/ns, 59.330 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.127 | 16.127 | 16.127 | 0.0 | 95.68 Neigh | 0.30763 | 0.30763 | 0.30763 | 0.0 | 1.83 Comm | 0.073586 | 0.073586 | 0.073586 | 0.0 | 0.44 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.30784 | 0.30784 | 0.30784 | 0.0 | 1.83 Other | | 0.03878 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573587 ave 573587 max 573587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573587 Ave neighs/atom = 143.397 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.009629284047, Press = 4.03549400722005 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 314.281 -322.52928 0 -160.07388 -44.066837 127461.16 57000 307.70231 -320.19006 0 -161.13525 45.442219 127922.27 Loop time of 16.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 5.315 ns/day, 4.516 hours/ns, 61.515 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.574 | 15.574 | 15.574 | 0.0 | 95.80 Neigh | 0.27999 | 0.27999 | 0.27999 | 0.0 | 1.72 Comm | 0.0915 | 0.0915 | 0.0915 | 0.0 | 0.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.28741 | 0.28741 | 0.28741 | 0.0 | 1.77 Other | | 0.02349 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9032 ave 9032 max 9032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 571581 ave 571581 max 571581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571581 Ave neighs/atom = 142.895 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.987150074447, Press = 4.1975269914984 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 307.70231 -320.19006 0 -161.13525 45.442219 127922.27 58000 321.2977 -317.02331 0 -150.94089 34.786447 130004.42 Loop time of 15.5549 on 1 procs for 1000 steps with 4000 atoms Performance: 5.555 ns/day, 4.321 hours/ns, 64.288 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.891 | 14.891 | 14.891 | 0.0 | 95.73 Neigh | 0.27279 | 0.27279 | 0.27279 | 0.0 | 1.75 Comm | 0.095055 | 0.095055 | 0.095055 | 0.0 | 0.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26089 | 0.26089 | 0.26089 | 0.0 | 1.68 Other | | 0.0347 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9010 ave 9010 max 9010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561492 ave 561492 max 561492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561492 Ave neighs/atom = 140.373 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.010447682967, Press = 4.04620649547777 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 321.2977 -317.02331 0 -150.94089 34.786447 130004.42 59000 307.08807 -316.99799 0 -158.26069 21.770824 129693.7 Loop time of 15.0688 on 1 procs for 1000 steps with 4000 atoms Performance: 5.734 ns/day, 4.186 hours/ns, 66.362 timesteps/s 47.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.354 | 14.354 | 14.354 | 0.0 | 95.26 Neigh | 0.25085 | 0.25085 | 0.25085 | 0.0 | 1.66 Comm | 0.092716 | 0.092716 | 0.092716 | 0.0 | 0.62 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.32765 | 0.32765 | 0.32765 | 0.0 | 2.17 Other | | 0.04351 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8993 ave 8993 max 8993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 563586 ave 563586 max 563586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563586 Ave neighs/atom = 140.897 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.012840399299, Press = 4.11653724631899 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 307.08807 -316.99799 0 -158.26069 21.770824 129693.7 60000 310.69986 -314.2552 0 -153.65093 -90.871497 131144.56 Loop time of 13.2152 on 1 procs for 1000 steps with 4000 atoms Performance: 6.538 ns/day, 3.671 hours/ns, 75.670 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.686 | 12.686 | 12.686 | 0.0 | 95.99 Neigh | 0.23127 | 0.23127 | 0.23127 | 0.0 | 1.75 Comm | 0.0811 | 0.0811 | 0.0811 | 0.0 | 0.61 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18491 | 0.18491 | 0.18491 | 0.0 | 1.40 Other | | 0.03207 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8895 ave 8895 max 8895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 558488 ave 558488 max 558488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558488 Ave neighs/atom = 139.622 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.008727809317, Press = 4.03738610850454 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 310.69986 -314.2552 0 -153.65093 -90.871497 131144.56 61000 315.44006 -303.14807 0 -140.09353 75.547493 135015.62 Loop time of 12.1628 on 1 procs for 1000 steps with 4000 atoms Performance: 7.104 ns/day, 3.379 hours/ns, 82.218 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.586 | 11.586 | 11.586 | 0.0 | 95.26 Neigh | 0.19584 | 0.19584 | 0.19584 | 0.0 | 1.61 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.83 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.21649 | 0.21649 | 0.21649 | 0.0 | 1.78 Other | | 0.06307 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8766 ave 8766 max 8766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 540751 ave 540751 max 540751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540751 Ave neighs/atom = 135.188 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.009989562775, Press = 3.74644614816363 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 315.44006 -303.14807 0 -140.09353 75.547493 135015.62 62000 311.16064 -303.0533 0 -142.21085 28.983406 135145.83 Loop time of 13.0718 on 1 procs for 1000 steps with 4000 atoms Performance: 6.610 ns/day, 3.631 hours/ns, 76.500 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.535 | 12.535 | 12.535 | 0.0 | 95.89 Neigh | 0.21478 | 0.21478 | 0.21478 | 0.0 | 1.64 Comm | 0.037294 | 0.037294 | 0.037294 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23238 | 0.23238 | 0.23238 | 0.0 | 1.78 Other | | 0.05277 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 538216 ave 538216 max 538216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538216 Ave neighs/atom = 134.554 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.024802901815, Press = 3.42009467911569 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 311.16064 -303.0533 0 -142.21085 28.983406 135145.83 63000 315.64287 -303.91198 0 -140.7526 6.3342092 135446.47 Loop time of 13.8194 on 1 procs for 1000 steps with 4000 atoms Performance: 6.252 ns/day, 3.839 hours/ns, 72.362 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.157 | 13.157 | 13.157 | 0.0 | 95.21 Neigh | 0.23918 | 0.23918 | 0.23918 | 0.0 | 1.73 Comm | 0.079262 | 0.079262 | 0.079262 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31985 | 0.31985 | 0.31985 | 0.0 | 2.31 Other | | 0.02381 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8756 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537498 ave 537498 max 537498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537498 Ave neighs/atom = 134.375 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.00046980691, Press = 3.45989917122885 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 315.64287 -303.91198 0 -140.7526 6.3342092 135446.47 64000 310.57835 -298.83326 0 -138.29179 6.3722653 138152.33 Loop time of 14.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 6.025 ns/day, 3.983 hours/ns, 69.732 timesteps/s 41.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.575 | 13.575 | 13.575 | 0.0 | 94.66 Neigh | 0.20914 | 0.20914 | 0.20914 | 0.0 | 1.46 Comm | 0.13719 | 0.13719 | 0.13719 | 0.0 | 0.96 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.37116 | 0.37116 | 0.37116 | 0.0 | 2.59 Other | | 0.04773 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8622 ave 8622 max 8622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 526414 ave 526414 max 526414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526414 Ave neighs/atom = 131.603 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.01673716078, Press = 3.14541740666404 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 310.57835 -298.83326 0 -138.29179 6.3722653 138152.33 65000 311.08644 -296.50807 0 -135.70396 8.162616 139166.12 Loop time of 10.1563 on 1 procs for 1000 steps with 4000 atoms Performance: 8.507 ns/day, 2.821 hours/ns, 98.461 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7001 | 9.7001 | 9.7001 | 0.0 | 95.51 Neigh | 0.16551 | 0.16551 | 0.16551 | 0.0 | 1.63 Comm | 0.083238 | 0.083238 | 0.083238 | 0.0 | 0.82 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18829 | 0.18829 | 0.18829 | 0.0 | 1.85 Other | | 0.01919 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8643 ave 8643 max 8643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 522108 ave 522108 max 522108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522108 Ave neighs/atom = 130.527 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.987625120496, Press = 2.75024535016855 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 311.08644 -296.50807 0 -135.70396 8.162616 139166.12 66000 315.22761 -292.9651 0 -130.02037 -36.401122 141432.65 Loop time of 8.73696 on 1 procs for 1000 steps with 4000 atoms Performance: 9.889 ns/day, 2.427 hours/ns, 114.456 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2446 | 8.2446 | 8.2446 | 0.0 | 94.36 Neigh | 0.17846 | 0.17846 | 0.17846 | 0.0 | 2.04 Comm | 0.06846 | 0.06846 | 0.06846 | 0.0 | 0.78 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20962 | 0.20962 | 0.20962 | 0.0 | 2.40 Other | | 0.03578 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8605 ave 8605 max 8605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 516300 ave 516300 max 516300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516300 Ave neighs/atom = 129.075 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.998120682322, Press = 3.11737689216429 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 315.22761 -292.9651 0 -130.02037 -36.401122 141432.65 67000 311.48915 -286.03292 0 -125.02065 -4.7735118 145294.6 Loop time of 10.4171 on 1 procs for 1000 steps with 4000 atoms Performance: 8.294 ns/day, 2.894 hours/ns, 95.996 timesteps/s 57.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9357 | 9.9357 | 9.9357 | 0.0 | 95.38 Neigh | 0.19545 | 0.19545 | 0.19545 | 0.0 | 1.88 Comm | 0.061626 | 0.061626 | 0.061626 | 0.0 | 0.59 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19044 | 0.19044 | 0.19044 | 0.0 | 1.83 Other | | 0.03394 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 502696 ave 502696 max 502696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502696 Ave neighs/atom = 125.674 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.99033808117, Press = 3.13377449746606 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 311.48915 -286.03292 0 -125.02065 -4.7735118 145294.6 68000 313.53522 -281.33711 0 -119.26721 65.468516 146834.43 Loop time of 8.60343 on 1 procs for 1000 steps with 4000 atoms Performance: 10.043 ns/day, 2.390 hours/ns, 116.233 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1761 | 8.1761 | 8.1761 | 0.0 | 95.03 Neigh | 0.13948 | 0.13948 | 0.13948 | 0.0 | 1.62 Comm | 0.04785 | 0.04785 | 0.04785 | 0.0 | 0.56 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.20162 | 0.20162 | 0.20162 | 0.0 | 2.34 Other | | 0.03837 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8446 ave 8446 max 8446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 495325 ave 495325 max 495325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495325 Ave neighs/atom = 123.831 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.012040647546, Press = 2.70644890374549 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 313.53522 -281.33711 0 -119.26721 65.468516 146834.43 69000 310.3462 -285.44767 0 -125.0262 31.333103 146236.94 Loop time of 10.1636 on 1 procs for 1000 steps with 4000 atoms Performance: 8.501 ns/day, 2.823 hours/ns, 98.390 timesteps/s 58.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6414 | 9.6414 | 9.6414 | 0.0 | 94.86 Neigh | 0.15713 | 0.15713 | 0.15713 | 0.0 | 1.55 Comm | 0.081366 | 0.081366 | 0.081366 | 0.0 | 0.80 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2631 | 0.2631 | 0.2631 | 0.0 | 2.59 Other | | 0.02059 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8524 ave 8524 max 8524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 499612 ave 499612 max 499612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499612 Ave neighs/atom = 124.903 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.014666972355, Press = 2.87542849217732 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 310.3462 -285.44767 0 -125.0262 31.333103 146236.94 70000 320.03843 -283.42185 0 -117.99036 -74.255115 148675.08 Loop time of 10.6798 on 1 procs for 1000 steps with 4000 atoms Performance: 8.090 ns/day, 2.967 hours/ns, 93.634 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.192 | 10.192 | 10.192 | 0.0 | 95.43 Neigh | 0.17007 | 0.17007 | 0.17007 | 0.0 | 1.59 Comm | 0.069939 | 0.069939 | 0.069939 | 0.0 | 0.65 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22887 | 0.22887 | 0.22887 | 0.0 | 2.14 Other | | 0.01913 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8578 ave 8578 max 8578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 492436 ave 492436 max 492436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492436 Ave neighs/atom = 123.109 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.024635659565, Press = 2.86689776059507 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 320.03843 -283.42185 0 -117.99036 -74.255115 148675.08 71000 308.35017 -281.32209 0 -121.9324 61.163207 150170.4 Loop time of 9.59594 on 1 procs for 1000 steps with 4000 atoms Performance: 9.004 ns/day, 2.666 hours/ns, 104.211 timesteps/s 58.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0922 | 9.0922 | 9.0922 | 0.0 | 94.75 Neigh | 0.17745 | 0.17745 | 0.17745 | 0.0 | 1.85 Comm | 0.059303 | 0.059303 | 0.059303 | 0.0 | 0.62 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.23478 | 0.23478 | 0.23478 | 0.0 | 2.45 Other | | 0.03216 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488798 ave 488798 max 488798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488798 Ave neighs/atom = 122.2 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.031157743486, Press = 3.08801801414047 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 308.35017 -281.32209 0 -121.9324 61.163207 150170.4 72000 317.02435 -275.59565 0 -111.72217 -43.101375 155084.63 Loop time of 10.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 8.221 ns/day, 2.919 hours/ns, 95.153 timesteps/s 54.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.046 | 10.046 | 10.046 | 0.0 | 95.59 Neigh | 0.17227 | 0.17227 | 0.17227 | 0.0 | 1.64 Comm | 0.056839 | 0.056839 | 0.056839 | 0.0 | 0.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19817 | 0.19817 | 0.19817 | 0.0 | 1.89 Other | | 0.03571 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8315 ave 8315 max 8315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474379 ave 474379 max 474379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474379 Ave neighs/atom = 118.595 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.0449202058, Press = 2.93138268080031 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 317.02435 -275.59565 0 -111.72217 -43.101375 155084.63 73000 307.6324 -270.56044 0 -111.54177 -19.602194 158912.89 Loop time of 8.78658 on 1 procs for 1000 steps with 4000 atoms Performance: 9.833 ns/day, 2.441 hours/ns, 113.810 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3294 | 8.3294 | 8.3294 | 0.0 | 94.80 Neigh | 0.14884 | 0.14884 | 0.14884 | 0.0 | 1.69 Comm | 0.058598 | 0.058598 | 0.058598 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20917 | 0.20917 | 0.20917 | 0.0 | 2.38 Other | | 0.04049 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8270 ave 8270 max 8270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 464121 ave 464121 max 464121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464121 Ave neighs/atom = 116.03 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.03007293832, Press = 3.13547877712416 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 307.6324 -270.56044 0 -111.54177 -19.602194 158912.89 74000 316.63044 -263.91785 0 -100.24799 40.011982 164919.61 Loop time of 11.1612 on 1 procs for 1000 steps with 4000 atoms Performance: 7.741 ns/day, 3.100 hours/ns, 89.596 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.486 | 10.486 | 10.486 | 0.0 | 93.95 Neigh | 0.21285 | 0.21285 | 0.21285 | 0.0 | 1.91 Comm | 0.050409 | 0.050409 | 0.050409 | 0.0 | 0.45 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.37134 | 0.37134 | 0.37134 | 0.0 | 3.33 Other | | 0.04029 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8204 ave 8204 max 8204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 450020 ave 450020 max 450020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450020 Ave neighs/atom = 112.505 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.025363042136, Press = 3.43584133352463 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 316.63044 -263.91785 0 -100.24799 40.011982 164919.61 75000 315.16334 -255.09558 0 -92.184085 25.310608 174178.63 Loop time of 9.06986 on 1 procs for 1000 steps with 4000 atoms Performance: 9.526 ns/day, 2.519 hours/ns, 110.255 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5166 | 8.5166 | 8.5166 | 0.0 | 93.90 Neigh | 0.18045 | 0.18045 | 0.18045 | 0.0 | 1.99 Comm | 0.078778 | 0.078778 | 0.078778 | 0.0 | 0.87 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27365 | 0.27365 | 0.27365 | 0.0 | 3.02 Other | | 0.02039 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8004 ave 8004 max 8004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 424925 ave 424925 max 424925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424925 Ave neighs/atom = 106.231 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.004964211685, Press = 3.74697692599432 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 315.16334 -255.09558 0 -92.184085 25.310608 174178.63 76000 307.53015 -244.36011 0 -85.394294 28.617408 183664.73 Loop time of 9.77591 on 1 procs for 1000 steps with 4000 atoms Performance: 8.838 ns/day, 2.716 hours/ns, 102.292 timesteps/s 55.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2415 | 9.2415 | 9.2415 | 0.0 | 94.53 Neigh | 0.15058 | 0.15058 | 0.15058 | 0.0 | 1.54 Comm | 0.046303 | 0.046303 | 0.046303 | 0.0 | 0.47 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.31267 | 0.31267 | 0.31267 | 0.0 | 3.20 Other | | 0.02484 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7887 ave 7887 max 7887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 406373 ave 406373 max 406373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406373 Ave neighs/atom = 101.593 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.997462421163, Press = 4.08138986406754 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 307.53015 -244.36011 0 -85.394294 28.617408 183664.73 77000 310.11353 -238.76796 0 -78.466765 98.614158 192371.49 Loop time of 7.91748 on 1 procs for 1000 steps with 4000 atoms Performance: 10.913 ns/day, 2.199 hours/ns, 126.303 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4868 | 7.4868 | 7.4868 | 0.0 | 94.56 Neigh | 0.15407 | 0.15407 | 0.15407 | 0.0 | 1.95 Comm | 0.065974 | 0.065974 | 0.065974 | 0.0 | 0.83 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19195 | 0.19195 | 0.19195 | 0.0 | 2.42 Other | | 0.01872 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 387825 ave 387825 max 387825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 387825 Ave neighs/atom = 96.9562 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.007256791232, Press = 4.49586154407427 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 310.11353 -238.76796 0 -78.466765 98.614158 192371.49 78000 314.43556 -224.1284 0 -61.5931 77.828474 208580.93 Loop time of 7.9682 on 1 procs for 1000 steps with 4000 atoms Performance: 10.843 ns/day, 2.213 hours/ns, 125.499 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4236 | 7.4236 | 7.4236 | 0.0 | 93.17 Neigh | 0.12857 | 0.12857 | 0.12857 | 0.0 | 1.61 Comm | 0.051975 | 0.051975 | 0.051975 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33116 | 0.33116 | 0.33116 | 0.0 | 4.16 Other | | 0.03288 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7437 ave 7437 max 7437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362474 ave 362474 max 362474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362474 Ave neighs/atom = 90.6185 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.012458092301, Press = 5.59007555846314 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 314.43556 -224.1284 0 -61.5931 77.828474 208580.93 79000 303.94377 -210.42868 0 -53.31671 43.617768 225670.57 Loop time of 5.98225 on 1 procs for 1000 steps with 4000 atoms Performance: 14.443 ns/day, 1.662 hours/ns, 167.161 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6225 | 5.6225 | 5.6225 | 0.0 | 93.99 Neigh | 0.12947 | 0.12947 | 0.12947 | 0.0 | 2.16 Comm | 0.062567 | 0.062567 | 0.062567 | 0.0 | 1.05 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 2.49 Other | | 0.01886 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333347 ave 333347 max 333347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333347 Ave neighs/atom = 83.3367 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.00540124657, Press = 6.4833146664598 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 303.94377 -210.42868 0 -53.31671 43.617768 225670.57 80000 314.72288 -197.67148 0 -34.987659 128.37883 245399.09 Loop time of 5.67218 on 1 procs for 1000 steps with 4000 atoms Performance: 15.232 ns/day, 1.576 hours/ns, 176.299 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3273 | 5.3273 | 5.3273 | 0.0 | 93.92 Neigh | 0.12673 | 0.12673 | 0.12673 | 0.0 | 2.23 Comm | 0.047485 | 0.047485 | 0.047485 | 0.0 | 0.84 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 2.66 Other | | 0.01952 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6975 ave 6975 max 6975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308825 ave 308825 max 308825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308825 Ave neighs/atom = 77.2062 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.980385097066, Press = 7.74681258465887 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 314.72288 -197.67148 0 -34.987659 128.37883 245399.09 81000 316.15054 -185.9924 0 -22.570605 123.76361 269956.75 Loop time of 5.43435 on 1 procs for 1000 steps with 4000 atoms Performance: 15.899 ns/day, 1.510 hours/ns, 184.015 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0478 | 5.0478 | 5.0478 | 0.0 | 92.89 Neigh | 0.12943 | 0.12943 | 0.12943 | 0.0 | 2.38 Comm | 0.031388 | 0.031388 | 0.031388 | 0.0 | 0.58 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19493 | 0.19493 | 0.19493 | 0.0 | 3.59 Other | | 0.03083 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6830 ave 6830 max 6830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282833 ave 282833 max 282833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282833 Ave neighs/atom = 70.7083 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.978935975741, Press = 9.14057631492597 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 316.15054 -185.9924 0 -22.570605 123.76361 269956.75 82000 313.64154 -174.17378 0 -12.048919 168.13837 298597.73 Loop time of 5.50735 on 1 procs for 1000 steps with 4000 atoms Performance: 15.688 ns/day, 1.530 hours/ns, 181.576 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1288 | 5.1288 | 5.1288 | 0.0 | 93.13 Neigh | 0.11234 | 0.11234 | 0.11234 | 0.0 | 2.04 Comm | 0.046678 | 0.046678 | 0.046678 | 0.0 | 0.85 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.20078 | 0.20078 | 0.20078 | 0.0 | 3.65 Other | | 0.01876 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6576 ave 6576 max 6576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257506 ave 257506 max 257506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257506 Ave neighs/atom = 64.3765 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.9532374664, Press = 10.5977953928316 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 313.64154 -174.17378 0 -12.048919 168.13837 298597.73 83000 317.67487 -160.37411 0 3.8356256 174.11374 337143.2 Loop time of 4.37934 on 1 procs for 1000 steps with 4000 atoms Performance: 19.729 ns/day, 1.216 hours/ns, 228.345 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9914 | 3.9914 | 3.9914 | 0.0 | 91.14 Neigh | 0.1347 | 0.1347 | 0.1347 | 0.0 | 3.08 Comm | 0.053679 | 0.053679 | 0.053679 | 0.0 | 1.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18095 | 0.18095 | 0.18095 | 0.0 | 4.13 Other | | 0.01862 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6339 ave 6339 max 6339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229524 ave 229524 max 229524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229524 Ave neighs/atom = 57.381 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.952172510914, Press = 12.4895498145571 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 317.67487 -160.37411 0 3.8356256 174.11374 337143.2 84000 309.75557 -145.32545 0 14.790706 149.35748 381789.3 Loop time of 3.50766 on 1 procs for 1000 steps with 4000 atoms Performance: 24.632 ns/day, 0.974 hours/ns, 285.090 timesteps/s 80.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2198 | 3.2198 | 3.2198 | 0.0 | 91.79 Neigh | 0.1029 | 0.1029 | 0.1029 | 0.0 | 2.93 Comm | 0.026753 | 0.026753 | 0.026753 | 0.0 | 0.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14098 | 0.14098 | 0.14098 | 0.0 | 4.02 Other | | 0.01723 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021 ave 6021 max 6021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206066 ave 206066 max 206066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206066 Ave neighs/atom = 51.5165 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.946279750252, Press = 14.3097848556016 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 309.75557 -145.32545 0 14.790706 149.35748 381789.3 85000 310.9867 -133.10945 0 27.643095 154.35032 432817.06 Loop time of 4.08076 on 1 procs for 1000 steps with 4000 atoms Performance: 21.173 ns/day, 1.134 hours/ns, 245.052 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.668 | 3.668 | 3.668 | 0.0 | 89.88 Neigh | 0.1131 | 0.1131 | 0.1131 | 0.0 | 2.77 Comm | 0.049696 | 0.049696 | 0.049696 | 0.0 | 1.22 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.23326 | 0.23326 | 0.23326 | 0.0 | 5.72 Other | | 0.01672 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5684 ave 5684 max 5684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183280 ave 183280 max 183280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183280 Ave neighs/atom = 45.82 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.950597573256, Press = 15.9973624466572 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 310.9867 -133.10945 0 27.643095 154.35032 432817.06 86000 315.64042 -122.55702 0 40.601085 169.52348 495052.12 Loop time of 4.88355 on 1 procs for 1000 steps with 4000 atoms Performance: 17.692 ns/day, 1.357 hours/ns, 204.769 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3824 | 4.3824 | 4.3824 | 0.0 | 89.74 Neigh | 0.18172 | 0.18172 | 0.18172 | 0.0 | 3.72 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 0.52 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.22678 | 0.22678 | 0.22678 | 0.0 | 4.64 Other | | 0.06738 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163496 ave 163496 max 163496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163496 Ave neighs/atom = 40.874 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.950542736245, Press = 17.7126650107625 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 315.64042 -122.55702 0 40.601085 169.52348 495052.12 87000 316.02705 -112.0168 0 51.341167 150.69173 568538.79 Loop time of 4.35002 on 1 procs for 1000 steps with 4000 atoms Performance: 19.862 ns/day, 1.208 hours/ns, 229.884 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.855 | 3.855 | 3.855 | 0.0 | 88.62 Neigh | 0.15487 | 0.15487 | 0.15487 | 0.0 | 3.56 Comm | 0.054665 | 0.054665 | 0.054665 | 0.0 | 1.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24486 | 0.24486 | 0.24486 | 0.0 | 5.63 Other | | 0.0406 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5082 ave 5082 max 5082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143934 ave 143934 max 143934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143934 Ave neighs/atom = 35.9835 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.939657100799, Press = 19.305786821045 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 316.02705 -112.0168 0 51.341167 150.69173 568538.79 88000 312.77105 -99.671098 0 62.003796 130.40803 656170.28 Loop time of 3.6862 on 1 procs for 1000 steps with 4000 atoms Performance: 23.439 ns/day, 1.024 hours/ns, 271.282 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1692 | 3.1692 | 3.1692 | 0.0 | 85.98 Neigh | 0.20694 | 0.20694 | 0.20694 | 0.0 | 5.61 Comm | 0.020307 | 0.020307 | 0.020307 | 0.0 | 0.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24367 | 0.24367 | 0.24367 | 0.0 | 6.61 Other | | 0.04605 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126708 ave 126708 max 126708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126708 Ave neighs/atom = 31.677 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.947052860685, Press = 20.7784616131244 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 312.77105 -99.671098 0 62.003796 130.40803 656170.28 89000 317.02941 -89.287128 0 74.588963 130.60707 758088.8 Loop time of 2.64396 on 1 procs for 1000 steps with 4000 atoms Performance: 32.678 ns/day, 0.734 hours/ns, 378.221 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2845 | 2.2845 | 2.2845 | 0.0 | 86.41 Neigh | 0.11635 | 0.11635 | 0.11635 | 0.0 | 4.40 Comm | 0.036675 | 0.036675 | 0.036675 | 0.0 | 1.39 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.1908 | 0.1908 | 0.1908 | 0.0 | 7.22 Other | | 0.0156 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4606 ave 4606 max 4606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111381 ave 111381 max 111381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111381 Ave neighs/atom = 27.8453 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.94603543354, Press = 22.0737062376591 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 317.02941 -89.287128 0 74.588963 130.60707 758088.8 90000 317.18634 -77.686459 0 86.270751 115.85485 882828.75 Loop time of 3.19288 on 1 procs for 1000 steps with 4000 atoms Performance: 27.060 ns/day, 0.887 hours/ns, 313.197 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6524 | 2.6524 | 2.6524 | 0.0 | 83.07 Neigh | 0.18364 | 0.18364 | 0.18364 | 0.0 | 5.75 Comm | 0.049167 | 0.049167 | 0.049167 | 0.0 | 1.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29192 | 0.29192 | 0.29192 | 0.0 | 9.14 Other | | 0.01573 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95935 ave 95935 max 95935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95935 Ave neighs/atom = 23.9838 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.946495950494, Press = 23.2929089495136 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 317.18634 -77.686459 0 86.270751 115.85485 882828.75 91000 299.30298 -69.72232 0 84.990779 105.96348 1032038.5 Loop time of 2.83538 on 1 procs for 1000 steps with 4000 atoms Performance: 30.472 ns/day, 0.788 hours/ns, 352.686 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4221 | 2.4221 | 2.4221 | 0.0 | 85.42 Neigh | 0.18131 | 0.18131 | 0.18131 | 0.0 | 6.39 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.69 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19764 | 0.19764 | 0.19764 | 0.0 | 6.97 Other | | 0.01492 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82930 ave 82930 max 82930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82930 Ave neighs/atom = 20.7325 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.947333825705, Press = 24.3708029909495 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 299.30298 -69.72232 0 84.990779 105.96348 1032038.5 92000 313.85768 -60.591148 0 101.64544 96.714122 1209864.9 Loop time of 2.27998 on 1 procs for 1000 steps with 4000 atoms Performance: 37.895 ns/day, 0.633 hours/ns, 438.601 timesteps/s 57.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8909 | 1.8909 | 1.8909 | 0.0 | 82.94 Neigh | 0.11294 | 0.11294 | 0.11294 | 0.0 | 4.95 Comm | 0.083436 | 0.083436 | 0.083436 | 0.0 | 3.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17754 | 0.17754 | 0.17754 | 0.0 | 7.79 Other | | 0.01513 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3859 ave 3859 max 3859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70451 ave 70451 max 70451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70451 Ave neighs/atom = 17.6127 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 312.936043317606, Press = 25.2991906490922 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.51 | 11.51 | 11.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 313.85768 -60.591148 0 101.64544 96.714122 1209864.9 93000 310.02399 -51.511892 0 108.74302 90.051306 1422522.2 Loop time of 1.85437 on 1 procs for 1000 steps with 4000 atoms Performance: 46.593 ns/day, 0.515 hours/ns, 539.267 timesteps/s 63.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5361 | 1.5361 | 1.5361 | 0.0 | 82.83 Neigh | 0.072209 | 0.072209 | 0.072209 | 0.0 | 3.89 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 1.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20553 | 0.20553 | 0.20553 | 0.0 | 11.08 Other | | 0.01451 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59524 ave 59524 max 59524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59524 Ave neighs/atom = 14.881 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.925199888233, Press = 26.0906479206488 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 310.02399 -51.511892 0 108.74302 90.051306 1422522.2 94000 314.93754 -44.655923 0 118.13886 82.34267 1676317.9 Loop time of 1.42385 on 1 procs for 1000 steps with 4000 atoms Performance: 60.680 ns/day, 0.396 hours/ns, 702.320 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 76.35 Neigh | 0.079189 | 0.079189 | 0.079189 | 0.0 | 5.56 Comm | 0.050552 | 0.050552 | 0.050552 | 0.0 | 3.55 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19223 | 0.19223 | 0.19223 | 0.0 | 13.50 Other | | 0.01477 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50419 ave 50419 max 50419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50419 Ave neighs/atom = 12.6047 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 312.916263532773, Press = 26.746402795498 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 314.93754 -44.655923 0 118.13886 82.34267 1676317.9 95000 315.50433 -37.917321 0 125.17044 67.419556 1977700.3 Loop time of 1.35451 on 1 procs for 1000 steps with 4000 atoms Performance: 63.787 ns/day, 0.376 hours/ns, 738.277 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0769 | 1.0769 | 1.0769 | 0.0 | 79.51 Neigh | 0.065419 | 0.065419 | 0.065419 | 0.0 | 4.83 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 1.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 12.20 Other | | 0.02853 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166 ave 3166 max 3166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42144 ave 42144 max 42144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42144 Ave neighs/atom = 10.536 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 312.923676984976, Press = 27.2722407977173 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.53 | 11.53 | 11.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 315.50433 -37.917321 0 125.17044 67.419556 1977700.3 96000 315.49136 -32.706939 0 130.37412 61.058384 2334649 Loop time of 1.95995 on 1 procs for 1000 steps with 4000 atoms Performance: 44.083 ns/day, 0.544 hours/ns, 510.217 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 74.22 Neigh | 0.085489 | 0.085489 | 0.085489 | 0.0 | 4.36 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 1.11 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.37631 | 0.37631 | 0.37631 | 0.0 | 19.20 Other | | 0.02156 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2928 ave 2928 max 2928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35257 ave 35257 max 35257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35257 Ave neighs/atom = 8.81425 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 312.919302977314, Press = 27.6825787195595 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.55 | 11.55 | 11.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 315.49136 -32.706939 0 130.37412 61.058384 2334649 97000 312.73664 -28.308238 0 133.34887 53.187651 2765333.5 Loop time of 2.34792 on 1 procs for 1000 steps with 4000 atoms Performance: 36.799 ns/day, 0.652 hours/ns, 425.910 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8038 | 1.8038 | 1.8038 | 0.0 | 76.83 Neigh | 0.090405 | 0.090405 | 0.090405 | 0.0 | 3.85 Comm | 0.029846 | 0.029846 | 0.029846 | 0.0 | 1.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.41187 | 0.41187 | 0.41187 | 0.0 | 17.54 Other | | 0.01196 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2735 ave 2735 max 2735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29471 ave 29471 max 29471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29471 Ave neighs/atom = 7.36775 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 312.924115825039, Press = 28.0074592716899 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.56 | 11.56 | 11.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 312.73664 -28.308238 0 133.34887 53.187651 2765333.5 98000 312.05546 -25.212272 0 136.09273 43.368662 3272427.3 Loop time of 1.2615 on 1 procs for 1000 steps with 4000 atoms Performance: 68.490 ns/day, 0.350 hours/ns, 792.708 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81693 | 0.81693 | 0.81693 | 0.0 | 64.76 Neigh | 0.064636 | 0.064636 | 0.064636 | 0.0 | 5.12 Comm | 0.068403 | 0.068403 | 0.068403 | 0.0 | 5.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27185 | 0.27185 | 0.27185 | 0.0 | 21.55 Other | | 0.03966 | | | 3.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2550 ave 2550 max 2550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24659 ave 24659 max 24659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24659 Ave neighs/atom = 6.16475 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 312.927639161707, Press = 28.2328832559594 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 312.05546 -25.212272 0 136.09273 43.368662 3272427.3 99000 317.06993 -21.040815 0 142.85622 39.020129 3873392.1 Loop time of 0.594761 on 1 procs for 1000 steps with 4000 atoms Performance: 145.268 ns/day, 0.165 hours/ns, 1681.347 timesteps/s 95.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40549 | 0.40549 | 0.40549 | 0.0 | 68.18 Neigh | 0.051565 | 0.051565 | 0.051565 | 0.0 | 8.67 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 2.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11294 | 0.11294 | 0.11294 | 0.0 | 18.99 Other | | 0.01121 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2448 ave 2448 max 2448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20789 ave 20789 max 20789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20789 Ave neighs/atom = 5.19725 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 312.92628844977, Press = 28.3823307360933 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.59 | 11.59 | 11.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 317.06993 -21.040815 0 142.85622 39.020129 3873392.1 100000 307.16468 -18.432705 0 140.3442 33.227087 4589056.4 Loop time of 0.798671 on 1 procs for 1000 steps with 4000 atoms Performance: 108.180 ns/day, 0.222 hours/ns, 1252.080 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54596 | 0.54596 | 0.54596 | 0.0 | 68.36 Neigh | 0.06343 | 0.06343 | 0.06343 | 0.0 | 7.94 Comm | 0.010774 | 0.010774 | 0.010774 | 0.0 | 1.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16728 | 0.16728 | 0.16728 | 0.0 | 20.95 Other | | 0.0112 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2305 ave 2305 max 2305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17483 ave 17483 max 17483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17483 Ave neighs/atom = 4.37075 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 312.931049025265, Press = 28.4676186211448 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 307.16468 -18.432705 0 140.3442 33.227087 4589056.4 101000 306.6721 -16.245977 0 142.2763 28.372836 5437329.5 Loop time of 0.58745 on 1 procs for 1000 steps with 4000 atoms Performance: 147.076 ns/day, 0.163 hours/ns, 1702.272 timesteps/s 81.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38958 | 0.38958 | 0.38958 | 0.0 | 66.32 Neigh | 0.046068 | 0.046068 | 0.046068 | 0.0 | 7.84 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 3.03 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12388 | 0.12388 | 0.12388 | 0.0 | 21.09 Other | | 0.01011 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2163 ave 2163 max 2163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 3.65825 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 312.923148214315, Press = 28.4970127579491 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 306.6721 -16.245977 0 142.2763 28.372836 5437329.5 102000 313.21214 -13.150709 0 148.75219 25.182342 6444415.2 Loop time of 1.00614 on 1 procs for 1000 steps with 4000 atoms Performance: 85.873 ns/day, 0.279 hours/ns, 993.901 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66403 | 0.66403 | 0.66403 | 0.0 | 66.00 Neigh | 0.081932 | 0.081932 | 0.081932 | 0.0 | 8.14 Comm | 0.01074 | 0.01074 | 0.01074 | 0.0 | 1.07 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.23834 | 0.23834 | 0.23834 | 0.0 | 23.69 Other | | 0.01107 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12288 ave 12288 max 12288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12288 Ave neighs/atom = 3.072 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 312.923240011588, Press = 28.4804302143263 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.66 | 11.66 | 11.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 313.21214 -13.150709 0 148.75219 25.182342 6444415.2 103000 313.37015 -11.899139 0 150.08544 21.470543 7630869.3 Loop time of 0.850969 on 1 procs for 1000 steps with 4000 atoms Performance: 101.531 ns/day, 0.236 hours/ns, 1175.131 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53647 | 0.53647 | 0.53647 | 0.0 | 63.04 Neigh | 0.064664 | 0.064664 | 0.064664 | 0.0 | 7.60 Comm | 0.033806 | 0.033806 | 0.033806 | 0.0 | 3.97 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18998 | 0.18998 | 0.18998 | 0.0 | 22.33 Other | | 0.02603 | | | 3.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1930 ave 1930 max 1930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10304 ave 10304 max 10304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10304 Ave neighs/atom = 2.576 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 312.911143062689, Press = 28.4215829798294 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.67 | 11.67 | 11.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 313.37015 -11.899139 0 150.08544 21.470543 7630869.3 104000 314.26228 -10.483867 0 151.96186 18.105634 9043111.1 Loop time of 0.500061 on 1 procs for 1000 steps with 4000 atoms Performance: 172.779 ns/day, 0.139 hours/ns, 1999.756 timesteps/s 82.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28847 | 0.28847 | 0.28847 | 0.0 | 57.69 Neigh | 0.040682 | 0.040682 | 0.040682 | 0.0 | 8.14 Comm | 0.0096855 | 0.0096855 | 0.0096855 | 0.0 | 1.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 30.15 Other | | 0.01044 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1777 ave 1777 max 1777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8671 ave 8671 max 8671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8671 Ave neighs/atom = 2.16775 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 312.903543817824, Press = 28.3320668794002 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.71 | 11.71 | 11.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 314.26228 -10.483867 0 151.96186 18.105634 9043111.1 105000 317.98207 -8.798759 0 155.56977 15.707113 10708565 Loop time of 0.399313 on 1 procs for 1000 steps with 4000 atoms Performance: 216.372 ns/day, 0.111 hours/ns, 2504.301 timesteps/s 97.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2266 | 0.2266 | 0.2266 | 0.0 | 56.75 Neigh | 0.039699 | 0.039699 | 0.039699 | 0.0 | 9.94 Comm | 0.0087979 | 0.0087979 | 0.0087979 | 0.0 | 2.20 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11288 | 0.11288 | 0.11288 | 0.0 | 28.27 Other | | 0.01133 | | | 2.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1658 ave 1658 max 1658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7186 ave 7186 max 7186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7186 Ave neighs/atom = 1.7965 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 312.905393401932, Press = 28.2146017246999 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.75 | 11.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 317.98207 -8.798759 0 155.56977 15.707113 10708565 106000 315.77322 -7.746907 0 155.47985 13.09583 12694228 Loop time of 0.492534 on 1 procs for 1000 steps with 4000 atoms Performance: 175.419 ns/day, 0.137 hours/ns, 2030.316 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29005 | 0.29005 | 0.29005 | 0.0 | 58.89 Neigh | 0.036934 | 0.036934 | 0.036934 | 0.0 | 7.50 Comm | 0.037528 | 0.037528 | 0.037528 | 0.0 | 7.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11853 | 0.11853 | 0.11853 | 0.0 | 24.07 Other | | 0.009472 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1548 ave 1548 max 1548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6038 ave 6038 max 6038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6038 Ave neighs/atom = 1.5095 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.914184113432, Press = 28.0765043983907 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.79 | 11.79 | 11.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 315.77322 -7.746907 0 155.47985 13.09583 12694228 107000 309.64235 -6.6246053 0 153.43303 10.794318 15032481 Loop time of 0.404128 on 1 procs for 1000 steps with 4000 atoms Performance: 213.794 ns/day, 0.112 hours/ns, 2474.465 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22057 | 0.22057 | 0.22057 | 0.0 | 54.58 Neigh | 0.035178 | 0.035178 | 0.035178 | 0.0 | 8.70 Comm | 0.0074253 | 0.0074253 | 0.0074253 | 0.0 | 1.84 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 32.41 Other | | 0.009959 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1446 ave 1446 max 1446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5043 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5043 Ave neighs/atom = 1.26075 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.914815913393, Press = 27.9192906515749 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.86 | 11.86 | 11.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 309.64235 -6.6246053 0 153.43303 10.794318 15032481 108000 311.18951 -5.5539867 0 155.30339 9.395421 17791762 Loop time of 0.639412 on 1 procs for 1000 steps with 4000 atoms Performance: 135.124 ns/day, 0.178 hours/ns, 1563.936 timesteps/s 50.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40155 | 0.40155 | 0.40155 | 0.0 | 62.80 Neigh | 0.048967 | 0.048967 | 0.048967 | 0.0 | 7.66 Comm | 0.007066 | 0.007066 | 0.007066 | 0.0 | 1.11 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15674 | 0.15674 | 0.15674 | 0.0 | 24.51 Other | | 0.02507 | | | 3.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4241 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4241 Ave neighs/atom = 1.06025 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 312.9104030661, Press = 27.7476611937575 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.91 | 11.91 | 11.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 311.18951 -5.5539867 0 155.30339 9.395421 17791762 109000 312.31022 -4.9572782 0 156.47941 7.9506725 21056900 Loop time of 0.702717 on 1 procs for 1000 steps with 4000 atoms Performance: 122.951 ns/day, 0.195 hours/ns, 1423.048 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40284 | 0.40284 | 0.40284 | 0.0 | 57.33 Neigh | 0.037278 | 0.037278 | 0.037278 | 0.0 | 5.30 Comm | 0.035831 | 0.035831 | 0.035831 | 0.0 | 5.10 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21592 | 0.21592 | 0.21592 | 0.0 | 30.73 Other | | 0.01083 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1281 ave 1281 max 1281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3518 ave 3518 max 3518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3518 Ave neighs/atom = 0.8795 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 312.912078601143, Press = 27.5645878013223 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12 | 12 | 12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 312.31022 -4.9572782 0 156.47941 7.9506725 21056900 110000 314.43487 -4.30981 0 158.22513 6.8030061 24912719 Loop time of 0.676 on 1 procs for 1000 steps with 4000 atoms Performance: 127.811 ns/day, 0.188 hours/ns, 1479.290 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27538 | 0.27538 | 0.27538 | 0.0 | 40.74 Neigh | 0.060979 | 0.060979 | 0.060979 | 0.0 | 9.02 Comm | 0.006809 | 0.006809 | 0.006809 | 0.0 | 1.01 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.31055 | 0.31055 | 0.31055 | 0.0 | 45.94 Other | | 0.02227 | | | 3.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1203 ave 1203 max 1203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2962 Ave neighs/atom = 0.7405 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 312.925682386375, Press = 27.3725233697216 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.07 | 12.07 | 12.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 314.43487 -4.30981 0 158.22513 6.8030061 24912719 111000 306.70035 -3.6109586 0 154.92592 5.5804737 29435030 Loop time of 0.527566 on 1 procs for 1000 steps with 4000 atoms Performance: 163.771 ns/day, 0.147 hours/ns, 1895.498 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24669 | 0.24669 | 0.24669 | 0.0 | 46.76 Neigh | 0.076205 | 0.076205 | 0.076205 | 0.0 | 14.44 Comm | 0.0060072 | 0.0060072 | 0.0060072 | 0.0 | 1.14 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.19027 | 0.19027 | 0.19027 | 0.0 | 36.07 Other | | 0.008382 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1108 ave 1108 max 1108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2530 Ave neighs/atom = 0.6325 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 312.909554704105, Press = 27.1730240062823 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 306.70035 -3.6109586 0 154.92592 5.5804737 29435030 112000 312.96522 -3.0097307 0 158.76553 4.8707814 34775761 Loop time of 0.340562 on 1 procs for 1000 steps with 4000 atoms Performance: 253.698 ns/day, 0.095 hours/ns, 2936.324 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15605 | 0.15605 | 0.15605 | 0.0 | 45.82 Neigh | 0.043355 | 0.043355 | 0.043355 | 0.0 | 12.73 Comm | 0.00612 | 0.00612 | 0.00612 | 0.0 | 1.80 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12597 | 0.12597 | 0.12597 | 0.0 | 36.99 Other | | 0.009047 | | | 2.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2148 Ave neighs/atom = 0.537 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 312.90634372083, Press = 26.9687280753968 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 312.96522 -3.0097307 0 158.76553 4.8707814 34775761 113000 312.57025 -2.679552 0 158.89155 4.1540337 41100048 Loop time of 0.494886 on 1 procs for 1000 steps with 4000 atoms Performance: 174.586 ns/day, 0.137 hours/ns, 2020.667 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20786 | 0.20786 | 0.20786 | 0.0 | 42.00 Neigh | 0.078755 | 0.078755 | 0.078755 | 0.0 | 15.91 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 4.20 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16648 | 0.16648 | 0.16648 | 0.0 | 33.64 Other | | 0.02098 | | | 4.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 968 ave 968 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1802 ave 1802 max 1802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1802 Ave neighs/atom = 0.4505 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 312.907983589318, Press = 26.761033805521 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.42 | 12.42 | 12.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 312.57025 -2.679552 0 158.89155 4.1540337 41100048 114000 313.23486 -2.2126958 0 159.70195 3.5140656 48541500 Loop time of 0.489167 on 1 procs for 1000 steps with 4000 atoms Performance: 176.627 ns/day, 0.136 hours/ns, 2044.292 timesteps/s 62.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20321 | 0.20321 | 0.20321 | 0.0 | 41.54 Neigh | 0.10812 | 0.10812 | 0.10812 | 0.0 | 22.10 Comm | 0.0060754 | 0.0060754 | 0.0060754 | 0.0 | 1.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16216 | 0.16216 | 0.16216 | 0.0 | 33.15 Other | | 0.009572 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 894 ave 894 max 894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1499 ave 1499 max 1499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1499 Ave neighs/atom = 0.37475 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 312.915878673435, Press = 26.5508157815849 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.56 | 12.56 | 12.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 313.23486 -2.2126958 0 159.70195 3.5140656 48541500 115000 309.42331 -1.9085334 0 158.03588 2.9427286 57299102 Loop time of 0.473129 on 1 procs for 1000 steps with 4000 atoms Performance: 182.614 ns/day, 0.131 hours/ns, 2113.588 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20942 | 0.20942 | 0.20942 | 0.0 | 44.26 Neigh | 0.072074 | 0.072074 | 0.072074 | 0.0 | 15.23 Comm | 0.0066102 | 0.0066102 | 0.0066102 | 0.0 | 1.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17499 | 0.17499 | 0.17499 | 0.0 | 36.98 Other | | 0.01002 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1279 ave 1279 max 1279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279 Ave neighs/atom = 0.31975 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 312.92060162464, Press = 26.3391055838259 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.77 | 12.77 | 12.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 309.42331 -1.9085334 0 158.03588 2.9427286 57299102 116000 312.20881 -1.7417607 0 159.64251 2.5231054 67600731 Loop time of 0.42845 on 1 procs for 1000 steps with 4000 atoms Performance: 201.657 ns/day, 0.119 hours/ns, 2333.995 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1809 | 0.1809 | 0.1809 | 0.0 | 42.22 Neigh | 0.063125 | 0.063125 | 0.063125 | 0.0 | 14.73 Comm | 0.0062809 | 0.0062809 | 0.0062809 | 0.0 | 1.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16804 | 0.16804 | 0.16804 | 0.0 | 39.22 Other | | 0.01009 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 797 ave 797 max 797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1101 ave 1101 max 1101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1101 Ave neighs/atom = 0.27525 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 312.924422561748, Press = 26.1267994312165 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.01 | 13.01 | 13.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 312.20881 -1.7417607 0 159.64251 2.5231054 67600731 117000 313.08034 -1.5985247 0 160.23625 2.1495995 79697902 Loop time of 0.460611 on 1 procs for 1000 steps with 4000 atoms Performance: 187.577 ns/day, 0.128 hours/ns, 2171.029 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18108 | 0.18108 | 0.18108 | 0.0 | 39.31 Neigh | 0.083404 | 0.083404 | 0.083404 | 0.0 | 18.11 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 3.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15526 | 0.15526 | 0.15526 | 0.0 | 33.71 Other | | 0.02522 | | | 5.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 748 ave 748 max 748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 942 ave 942 max 942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942 Ave neighs/atom = 0.2355 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 312.917515460187, Press = 25.9145092944591 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 313.08034 -1.5985247 0 160.23625 2.1495995 79697902 118000 313.68762 -1.2644388 0 160.88424 1.8309501 93910178 Loop time of 0.36495 on 1 procs for 1000 steps with 4000 atoms Performance: 236.745 ns/day, 0.101 hours/ns, 2740.102 timesteps/s 93.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13706 | 0.13706 | 0.13706 | 0.0 | 37.56 Neigh | 0.078446 | 0.078446 | 0.078446 | 0.0 | 21.50 Comm | 0.0060298 | 0.0060298 | 0.0060298 | 0.0 | 1.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13302 | 0.13302 | 0.13302 | 0.0 | 36.45 Other | | 0.01037 | | | 2.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795 Ave neighs/atom = 0.19875 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 312.908378746539, Press = 25.7028520718501 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.49 | 13.49 | 13.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 313.68762 -1.2644388 0 160.88424 1.8309501 93910178 119000 315.49778 -1.0930721 0 161.9913 1.5645126 1.1064093e+08 Loop time of 0.481383 on 1 procs for 1000 steps with 4000 atoms Performance: 179.483 ns/day, 0.134 hours/ns, 2077.349 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18913 | 0.18913 | 0.18913 | 0.0 | 39.29 Neigh | 0.09487 | 0.09487 | 0.09487 | 0.0 | 19.71 Comm | 0.0055182 | 0.0055182 | 0.0055182 | 0.0 | 1.15 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18312 | 0.18312 | 0.18312 | 0.0 | 38.04 Other | | 0.008723 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671 Ave neighs/atom = 0.16775 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 312.912660876809, Press = 25.4923389916526 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.89 | 13.89 | 13.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 315.49778 -1.0930721 0 161.9913 1.5645126 1.1064093e+08 120000 317.80457 -0.93984474 0 163.33694 1.3366612 1.3035498e+08 Loop time of 0.512029 on 1 procs for 1000 steps with 4000 atoms Performance: 168.740 ns/day, 0.142 hours/ns, 1953.015 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22432 | 0.22432 | 0.22432 | 0.0 | 43.81 Neigh | 0.071758 | 0.071758 | 0.071758 | 0.0 | 14.01 Comm | 0.0080884 | 0.0080884 | 0.0080884 | 0.0 | 1.58 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19978 | 0.19978 | 0.19978 | 0.0 | 39.02 Other | | 0.00806 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 611 ave 611 max 611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 547 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 547 Ave neighs/atom = 0.13675 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 312.922855417557, Press = 25.2833357852826 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 317.80457 -0.93984474 0 163.33694 1.3366612 1.3035498e+08 121000 316.89392 -0.88182871 0 162.92422 1.1353924 1.5345943e+08 Loop time of 0.348068 on 1 procs for 1000 steps with 4000 atoms Performance: 248.227 ns/day, 0.097 hours/ns, 2873.002 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13073 | 0.13073 | 0.13073 | 0.0 | 37.56 Neigh | 0.082705 | 0.082705 | 0.082705 | 0.0 | 23.76 Comm | 0.0047879 | 0.0047879 | 0.0047879 | 0.0 | 1.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 35.03 Other | | 0.007911 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 590 ave 590 max 590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460 Ave neighs/atom = 0.115 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 312.920098920376, Press = 25.0760322856718 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.84 | 14.84 | 14.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 316.89392 -0.88182871 0 162.92422 1.1353924 1.5345943e+08 122000 319.02955 -0.6827506 0 164.22723 0.97102687 1.8060679e+08 Loop time of 0.508301 on 1 procs for 1000 steps with 4000 atoms Performance: 169.978 ns/day, 0.141 hours/ns, 1967.338 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13571 | 0.13571 | 0.13571 | 0.0 | 26.70 Neigh | 0.15295 | 0.15295 | 0.15295 | 0.0 | 30.09 Comm | 0.0046749 | 0.0046749 | 0.0046749 | 0.0 | 0.92 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.2073 | 0.2073 | 0.2073 | 0.0 | 40.78 Other | | 0.007646 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 555 ave 555 max 555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390 Ave neighs/atom = 0.0975 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 312.925272385716, Press = 24.8707254151393 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.28 | 15.28 | 15.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 319.02955 -0.6827506 0 164.22723 0.97102687 1.8060679e+08 123000 304.41972 -0.59418142 0 156.76382 0.78683521 2.1244035e+08 Loop time of 0.736247 on 1 procs for 1000 steps with 4000 atoms Performance: 117.352 ns/day, 0.205 hours/ns, 1358.240 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16264 | 0.16264 | 0.16264 | 0.0 | 22.09 Neigh | 0.30212 | 0.30212 | 0.30212 | 0.0 | 41.04 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 2.78 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23312 | 0.23312 | 0.23312 | 0.0 | 31.66 Other | | 0.01784 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342 ave 342 max 342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342 Ave neighs/atom = 0.0855 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 312.920362955235, Press = 24.667565611942 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.88 | 15.88 | 15.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 304.41972 -0.59418142 0 156.76382 0.78683521 2.1244035e+08 124000 312.22269 -0.4805107 0 160.91093 0.68826732 2.496686e+08 Loop time of 0.372823 on 1 procs for 1000 steps with 4000 atoms Performance: 231.745 ns/day, 0.104 hours/ns, 2682.238 timesteps/s 92.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11184 | 0.11184 | 0.11184 | 0.0 | 30.00 Neigh | 0.13671 | 0.13671 | 0.13671 | 0.0 | 36.67 Comm | 0.0048478 | 0.0048478 | 0.0048478 | 0.0 | 1.30 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.11159 | 0.11159 | 0.11159 | 0.0 | 29.93 Other | | 0.007814 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 508 ave 508 max 508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298 ave 298 max 298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298 Ave neighs/atom = 0.0745 Neighbor list builds = 55 Dangerous builds = 0 flag: Temp = 312.909647671496, Press = 24.4667064697464 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.68 | 16.68 | 16.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 312.22269 -0.4805107 0 160.91093 0.68826732 2.496686e+08 125000 312.92576 -0.48621526 0 161.26865 0.58686291 2.9352487e+08 Loop time of 0.384307 on 1 procs for 1000 steps with 4000 atoms Performance: 224.820 ns/day, 0.107 hours/ns, 2602.087 timesteps/s 94.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10681 | 0.10681 | 0.10681 | 0.0 | 27.79 Neigh | 0.14761 | 0.14761 | 0.14761 | 0.0 | 38.41 Comm | 0.0047789 | 0.0047789 | 0.0047789 | 0.0 | 1.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1172 | 0.1172 | 0.1172 | 0.0 | 30.50 Other | | 0.00788 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 479 ave 479 max 479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259 ave 259 max 259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259 Ave neighs/atom = 0.06475 Neighbor list builds = 59 Dangerous builds = 0 flag: Temp = 312.909669437837, Press = 24.2682924637373 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.42 | 17.42 | 17.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 312.92576 -0.48621526 0 161.26865 0.58686291 2.9352487e+08 126000 318.65512 -0.39954884 0 164.31689 0.50816521 3.4498794e+08 Loop time of 0.466196 on 1 procs for 1000 steps with 4000 atoms Performance: 185.330 ns/day, 0.129 hours/ns, 2145.020 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13862 | 0.13862 | 0.13862 | 0.0 | 29.73 Neigh | 0.19363 | 0.19363 | 0.19363 | 0.0 | 41.53 Comm | 0.016924 | 0.016924 | 0.016924 | 0.0 | 3.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10965 | 0.10965 | 0.10965 | 0.0 | 23.52 Other | | 0.007349 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236 Ave neighs/atom = 0.059 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 312.915730973629, Press = 24.072378511813 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.56 | 18.56 | 18.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 318.65512 -0.39954884 0 164.31689 0.50816521 3.4498794e+08 127000 312.20274 -0.30658348 0 161.07454 0.42483741 4.0526698e+08 Loop time of 0.698625 on 1 procs for 1000 steps with 4000 atoms Performance: 123.671 ns/day, 0.194 hours/ns, 1431.383 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13481 | 0.13481 | 0.13481 | 0.0 | 19.30 Neigh | 0.405 | 0.405 | 0.405 | 0.0 | 57.97 Comm | 0.0047455 | 0.0047455 | 0.0047455 | 0.0 | 0.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13457 | 0.13457 | 0.13457 | 0.0 | 19.26 Other | | 0.01948 | | | 2.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 435 ave 435 max 435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209 ave 209 max 209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209 Ave neighs/atom = 0.05225 Neighbor list builds = 65 Dangerous builds = 0 flag: Temp = 312.917400821602, Press = 23.8790041683474 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.85 | 19.85 | 19.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 312.20274 -0.30658348 0 161.07454 0.42483741 4.0526698e+08 128000 310.30601 -0.29806294 0 160.10263 0.35876748 4.7602348e+08 Loop time of 0.524206 on 1 procs for 1000 steps with 4000 atoms Performance: 164.821 ns/day, 0.146 hours/ns, 1907.647 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1284 | 0.1284 | 0.1284 | 0.0 | 24.49 Neigh | 0.24042 | 0.24042 | 0.24042 | 0.0 | 45.86 Comm | 0.0048056 | 0.0048056 | 0.0048056 | 0.0 | 0.92 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.14333 | 0.14333 | 0.14333 | 0.0 | 27.34 Other | | 0.007215 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 411 ave 411 max 411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175 ave 175 max 175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175 Ave neighs/atom = 0.04375 Neighbor list builds = 68 Dangerous builds = 0 flag: Temp = 312.921104083499, Press = 23.6882229184353 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.06 | 21.06 | 21.06 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 310.30601 -0.29806294 0 160.10263 0.35876748 4.7602348e+08 129000 304.34571 -0.23914855 0 157.08059 0.30020655 5.5868481e+08 Loop time of 0.759161 on 1 procs for 1000 steps with 4000 atoms Performance: 113.810 ns/day, 0.211 hours/ns, 1317.244 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11672 | 0.11672 | 0.11672 | 0.0 | 15.38 Neigh | 0.43313 | 0.43313 | 0.43313 | 0.0 | 57.05 Comm | 0.0047352 | 0.0047352 | 0.0047352 | 0.0 | 0.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.19766 | 0.19766 | 0.19766 | 0.0 | 26.04 Other | | 0.006891 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 386 ave 386 max 386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147 ave 147 max 147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147 Ave neighs/atom = 0.03675 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 312.917905117315, Press = 23.5000341564303 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.62 | 22.62 | 22.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 304.34571 -0.23914855 0 157.08059 0.30020655 5.5868481e+08 130000 313.83916 -0.23590837 0 161.9911 0.26394857 6.5535765e+08 Loop time of 0.771235 on 1 procs for 1000 steps with 4000 atoms Performance: 112.028 ns/day, 0.214 hours/ns, 1296.622 timesteps/s 78.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11365 | 0.11365 | 0.11365 | 0.0 | 14.74 Neigh | 0.49854 | 0.49854 | 0.49854 | 0.0 | 64.64 Comm | 0.0051332 | 0.0051332 | 0.0051332 | 0.0 | 0.67 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14682 | 0.14682 | 0.14682 | 0.0 | 19.04 Other | | 0.007069 | | | 0.92 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: 127 ave 127 max 127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127 Ave neighs/atom = 0.03175 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 312.912475062032, Press = 23.3144594933642 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.6 | 24.6 | 24.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 313.83916 -0.23590837 0 161.9911 0.26394857 6.5535765e+08 131000 313.50105 -0.20224468 0 161.85 0.22496768 7.687035e+08 Loop time of 0.857189 on 1 procs for 1000 steps with 4000 atoms Performance: 100.795 ns/day, 0.238 hours/ns, 1166.604 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15839 | 0.15839 | 0.15839 | 0.0 | 18.48 Neigh | 0.49919 | 0.49919 | 0.49919 | 0.0 | 58.24 Comm | 0.0054278 | 0.0054278 | 0.0054278 | 0.0 | 0.63 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18706 | 0.18706 | 0.18706 | 0.0 | 21.82 Other | | 0.007102 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121 ave 121 max 121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121 Ave neighs/atom = 0.03025 Neighbor list builds = 78 Dangerous builds = 0 flag: Temp = 312.906242593918, Press = 23.1314957975343 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.09 | 27.09 | 27.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 313.50105 -0.20224468 0 161.85 0.22496768 7.687035e+08 132000 315.93676 -0.14117785 0 163.17011 0.1932354 9.0140971e+08 Loop time of 1.37319 on 1 procs for 1000 steps with 4000 atoms Performance: 62.919 ns/day, 0.381 hours/ns, 728.231 timesteps/s 51.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25954 | 0.25954 | 0.25954 | 0.0 | 18.90 Neigh | 0.83312 | 0.83312 | 0.83312 | 0.0 | 60.67 Comm | 0.0049996 | 0.0049996 | 0.0049996 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.25322 | 0.25322 | 0.25322 | 0.0 | 18.44 Other | | 0.02229 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 332 ave 332 max 332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93 ave 93 max 93 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93 Ave neighs/atom = 0.02325 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 312.904525364923, Press = 22.9511320462617 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.23 | 29.23 | 29.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 315.93676 -0.14117785 0 163.17011 0.1932354 9.0140971e+08 133000 309.15496 -0.14235145 0 159.66335 0.16161794 1.0570892e+09 Loop time of 1.48242 on 1 procs for 1000 steps with 4000 atoms Performance: 58.283 ns/day, 0.412 hours/ns, 674.571 timesteps/s 48.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27484 | 0.27484 | 0.27484 | 0.0 | 18.54 Neigh | 0.96387 | 0.96387 | 0.96387 | 0.0 | 65.02 Comm | 0.0052621 | 0.0052621 | 0.0052621 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.21604 | 0.21604 | 0.21604 | 0.0 | 14.57 Other | | 0.02239 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82 Ave neighs/atom = 0.0205 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 312.910169484707, Press = 22.7733503510461 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.26 | 32.26 | 32.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 309.15496 -0.14235145 0 159.66335 0.16161794 1.0570892e+09 134000 306.27198 -0.11130164 0 158.20415 0.13637426 1.2382903e+09 Loop time of 1.82054 on 1 procs for 1000 steps with 4000 atoms Performance: 47.458 ns/day, 0.506 hours/ns, 549.286 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20737 | 0.20737 | 0.20737 | 0.0 | 11.39 Neigh | 1.4036 | 1.4036 | 1.4036 | 0.0 | 77.10 Comm | 0.0051608 | 0.0051608 | 0.0051608 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19839 | 0.19839 | 0.19839 | 0.0 | 10.90 Other | | 0.006028 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 291 ave 291 max 291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64 Ave neighs/atom = 0.016 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 312.895156323876, Press = 22.5981121919561 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 36.41 | 36.41 | 36.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 306.27198 -0.11130164 0 158.20415 0.13637426 1.2382903e+09 135000 310.08621 -0.14682158 0 160.14025 0.11785544 1.4501878e+09 Loop time of 1.95652 on 1 procs for 1000 steps with 4000 atoms Performance: 44.160 ns/day, 0.543 hours/ns, 511.113 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20498 | 0.20498 | 0.20498 | 0.0 | 10.48 Neigh | 1.4947 | 1.4947 | 1.4947 | 0.0 | 76.40 Comm | 0.0053644 | 0.0053644 | 0.0053644 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24585 | 0.24585 | 0.24585 | 0.0 | 12.57 Other | | 0.00558 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 273 ave 273 max 273 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 = 97 Dangerous builds = 74 flag: Temp = 312.884862177331, Press = 22.4254007919411 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.32 | 39.32 | 39.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 310.08621 -0.14682158 0 160.14025 0.11785544 1.4501878e+09 136000 312.88675 -0.10516282 0 161.62954 0.10156716 1.6987593e+09 Loop time of 2.38749 on 1 procs for 1000 steps with 4000 atoms Performance: 36.189 ns/day, 0.663 hours/ns, 418.851 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26897 | 0.26897 | 0.26897 | 0.0 | 11.27 Neigh | 1.7385 | 1.7385 | 1.7385 | 0.0 | 72.82 Comm | 0.053131 | 0.053131 | 0.053131 | 0.0 | 2.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.29338 | 0.29338 | 0.29338 | 0.0 | 12.29 Other | | 0.03352 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 249 ave 249 max 249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42 Ave neighs/atom = 0.0105 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.886638682875, Press = 22.2551850884973 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 45.3 | 45.3 | 45.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 312.88675 -0.10516282 0 161.62954 0.10156716 1.6987593e+09 137000 312.94991 -0.066157861 0 161.70119 0.086806302 1.9888577e+09 Loop time of 2.92792 on 1 procs for 1000 steps with 4000 atoms Performance: 29.509 ns/day, 0.813 hours/ns, 341.539 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30596 | 0.30596 | 0.30596 | 0.0 | 10.45 Neigh | 1.7156 | 1.7156 | 1.7156 | 0.0 | 58.59 Comm | 0.66442 | 0.66442 | 0.66442 | 0.0 | 22.69 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23644 | 0.23644 | 0.23644 | 0.0 | 8.08 Other | | 0.005477 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34 ave 34 max 34 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34 Ave neighs/atom = 0.0085 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.879240791661, Press = 22.087422167962 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 49.38 | 49.38 | 49.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 312.94991 -0.066157861 0 161.70119 0.086806302 1.9888577e+09 138000 316.78689 -0.064016545 0 163.68671 0.075091769 2.3283362e+09 Loop time of 2.76224 on 1 procs for 1000 steps with 4000 atoms Performance: 31.279 ns/day, 0.767 hours/ns, 362.025 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14885 | 0.14885 | 0.14885 | 0.0 | 5.39 Neigh | 2.2988 | 2.2988 | 2.2988 | 0.0 | 83.22 Comm | 0.15536 | 0.15536 | 0.15536 | 0.0 | 5.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15368 | 0.15368 | 0.15368 | 0.0 | 5.56 Other | | 0.005564 | | | 0.20 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 = 312.878433836224, Press = 21.9220790865226 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 56.68 | 56.68 | 56.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 316.78689 -0.064016545 0 163.68671 0.075091769 2.3283362e+09 139000 302.3553 -0.045869768 0 156.24501 0.061205721 2.725654e+09 Loop time of 3.09026 on 1 procs for 1000 steps with 4000 atoms Performance: 27.959 ns/day, 0.858 hours/ns, 323.598 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14272 | 0.14272 | 0.14272 | 0.0 | 4.62 Neigh | 2.5113 | 2.5113 | 2.5113 | 0.0 | 81.26 Comm | 0.17157 | 0.17157 | 0.17157 | 0.0 | 5.55 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.2591 | 0.2591 | 0.2591 | 0.0 | 8.38 Other | | 0.005567 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 219 ave 219 max 219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31 Ave neighs/atom = 0.00775 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.880118849082, Press = 21.7591153238697 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 64.2 | 64.2 | 64.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 302.3553 -0.045869768 0 156.24501 0.061205721 2.725654e+09 140000 302.82582 -0.036665135 0 156.49743 0.052429517 3.1874888e+09 Loop time of 3.32516 on 1 procs for 1000 steps with 4000 atoms Performance: 25.984 ns/day, 0.924 hours/ns, 300.737 timesteps/s 47.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16725 | 0.16725 | 0.16725 | 0.0 | 5.03 Neigh | 2.8286 | 2.8286 | 2.8286 | 0.0 | 85.07 Comm | 0.037189 | 0.037189 | 0.037189 | 0.0 | 1.12 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.27052 | 0.27052 | 0.27052 | 0.0 | 8.14 Other | | 0.02157 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27 ave 27 max 27 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27 Ave neighs/atom = 0.00675 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.866568794881, Press = 21.5984873116559 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 71.79 | 71.79 | 71.79 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 302.82582 -0.036665135 0 156.49743 0.052429517 3.1874888e+09 141000 312.31549 -0.036091441 0 161.40332 0.04627638 3.7270741e+09 Loop time of 3.57097 on 1 procs for 1000 steps with 4000 atoms Performance: 24.195 ns/day, 0.992 hours/ns, 280.036 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.165 | 0.165 | 0.165 | 0.0 | 4.62 Neigh | 2.9106 | 2.9106 | 2.9106 | 0.0 | 81.51 Comm | 0.17872 | 0.17872 | 0.17872 | 0.0 | 5.00 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.31121 | 0.31121 | 0.31121 | 0.0 | 8.71 Other | | 0.00543 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 199 ave 199 max 199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24 Ave neighs/atom = 0.006 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.859075711895, Press = 21.4401586903353 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 82.45 | 82.45 | 82.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 312.31549 -0.036091441 0 161.40332 0.04627638 3.7270741e+09 142000 312.49571 -0.029854026 0 161.50271 0.039556749 4.3595549e+09 Loop time of 3.78097 on 1 procs for 1000 steps with 4000 atoms Performance: 22.851 ns/day, 1.050 hours/ns, 264.482 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20762 | 0.20762 | 0.20762 | 0.0 | 5.49 Neigh | 3.2288 | 3.2288 | 3.2288 | 0.0 | 85.40 Comm | 0.082108 | 0.082108 | 0.082108 | 0.0 | 2.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25699 | 0.25699 | 0.25699 | 0.0 | 6.80 Other | | 0.00543 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19 ave 19 max 19 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19 Ave neighs/atom = 0.00475 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.860885401075, Press = 21.2840882669067 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 93.42 | 93.42 | 93.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 312.49571 -0.029854026 0 161.50271 0.039556749 4.3595549e+09 143000 313.9711 -0.043237613 0 162.25198 0.034006849 5.0966631e+09 Loop time of 4.6292 on 1 procs for 1000 steps with 4000 atoms Performance: 18.664 ns/day, 1.286 hours/ns, 216.020 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21351 | 0.21351 | 0.21351 | 0.0 | 4.61 Neigh | 4.0436 | 4.0436 | 4.0436 | 0.0 | 87.35 Comm | 0.09372 | 0.09372 | 0.09372 | 0.0 | 2.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27263 | 0.27263 | 0.27263 | 0.0 | 5.89 Other | | 0.005672 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 191 ave 191 max 191 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 = 312.855375223333, Press = 21.1302322899642 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 107.4 | 107.4 | 107.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 313.9711 -0.043237613 0 162.25198 0.034006849 5.0966631e+09 144000 317.24542 -0.017324377 0 163.97042 0.029388884 5.9584161e+09 Loop time of 5.2229 on 1 procs for 1000 steps with 4000 atoms Performance: 16.543 ns/day, 1.451 hours/ns, 191.465 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24207 | 0.24207 | 0.24207 | 0.0 | 4.63 Neigh | 4.4942 | 4.4942 | 4.4942 | 0.0 | 86.05 Comm | 0.27015 | 0.27015 | 0.27015 | 0.0 | 5.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 3.57 Other | | 0.02996 | | | 0.57 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: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.857437057615, Press = 20.978551121558 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 122.9 | 122.9 | 122.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 317.24542 -0.017324377 0 163.97042 0.029388884 5.9584161e+09 145000 308.89685 -0.014890369 0 159.65739 0.024482821 6.9644573e+09 Loop time of 5.61825 on 1 procs for 1000 steps with 4000 atoms Performance: 15.378 ns/day, 1.561 hours/ns, 177.991 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15642 | 0.15642 | 0.15642 | 0.0 | 2.78 Neigh | 5.0593 | 5.0593 | 5.0593 | 0.0 | 90.05 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 1.85 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26819 | 0.26819 | 0.26819 | 0.0 | 4.77 Other | | 0.03044 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 186 ave 186 max 186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.85817546056, Press = 20.82900286617 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 143.6 | 143.6 | 143.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 308.89685 -0.014890369 0 159.65739 0.024482821 6.9644573e+09 146000 313.70497 -0.0046924457 0 162.15296 0.021287715 8.1356065e+09 Loop time of 6.53281 on 1 procs for 1000 steps with 4000 atoms Performance: 13.226 ns/day, 1.815 hours/ns, 153.073 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25001 | 0.25001 | 0.25001 | 0.0 | 3.83 Neigh | 5.925 | 5.925 | 5.925 | 0.0 | 90.70 Comm | 0.14392 | 0.14392 | 0.14392 | 0.0 | 2.20 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20858 | 0.20858 | 0.20858 | 0.0 | 3.19 Other | | 0.005335 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 177 ave 177 max 177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.854628746006, Press = 20.6815465876319 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 162.7 | 162.7 | 162.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 313.70497 -0.0046924457 0 162.15296 0.021287715 8.1356065e+09 147000 312.96656 -0.0034109286 0 161.77255 0.018180254 9.503977e+09 Loop time of 7.43821 on 1 procs for 1000 steps with 4000 atoms Performance: 11.616 ns/day, 2.066 hours/ns, 134.441 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28326 | 0.28326 | 0.28326 | 0.0 | 3.81 Neigh | 6.5052 | 6.5052 | 6.5052 | 0.0 | 87.46 Comm | 0.44906 | 0.44906 | 0.44906 | 0.0 | 6.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19532 | 0.19532 | 0.19532 | 0.0 | 2.63 Other | | 0.005331 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 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 = 312.852833855856, Press = 20.5361425922539 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 189.4 | 189.4 | 189.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 312.96656 -0.0034109286 0 161.77255 0.018180254 9.503977e+09 148000 314.79502 -0.0033198854 0 162.71779 0.015657992 1.1099412e+10 Loop time of 7.96933 on 1 procs for 1000 steps with 4000 atoms Performance: 10.842 ns/day, 2.214 hours/ns, 125.481 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21064 | 0.21064 | 0.21064 | 0.0 | 2.64 Neigh | 7.4669 | 7.4669 | 7.4669 | 0.0 | 93.70 Comm | 0.080972 | 0.080972 | 0.080972 | 0.0 | 1.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19319 | 0.19319 | 0.19319 | 0.0 | 2.42 Other | | 0.01763 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 158 ave 158 max 158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.850072085136, Press = 20.3927510017633 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 217.5 | 217.5 | 217.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 314.79502 -0.0033198854 0 162.71779 0.015657992 1.1099412e+10 149000 314.53064 -0.0022634032 0 162.58218 0.013395195 1.2963738e+10 Loop time of 9.03923 on 1 procs for 1000 steps with 4000 atoms Performance: 9.558 ns/day, 2.511 hours/ns, 110.629 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19886 | 0.19886 | 0.19886 | 0.0 | 2.20 Neigh | 8.5884 | 8.5884 | 8.5884 | 0.0 | 95.01 Comm | 0.084968 | 0.084968 | 0.084968 | 0.0 | 0.94 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 1.79 Other | | 0.005625 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 150 ave 150 max 150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.854098053019, Press = 20.2513331192202 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 255.6 | 255.6 | 255.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 314.53064 -0.0022634032 0 162.58218 0.013395195 1.2963738e+10 150000 308.76462 -0.00078916531 0 159.60314 0.011271013 1.5124895e+10 Loop time of 9.40944 on 1 procs for 1000 steps with 4000 atoms Performance: 9.182 ns/day, 2.614 hours/ns, 106.276 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14844 | 0.14844 | 0.14844 | 0.0 | 1.58 Neigh | 8.0794 | 8.0794 | 8.0794 | 0.0 | 85.87 Comm | 0.93226 | 0.93226 | 0.93226 | 0.0 | 9.91 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24375 | 0.24375 | 0.24375 | 0.0 | 2.59 Other | | 0.005553 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 151 ave 151 max 151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.84136130658, Press = 20.1118495691038 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 292.1 | 292.1 | 292.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 308.76462 -0.00078916531 0 159.60314 0.011271013 1.5124895e+10 151000 311.9615 -0.00018525815 0 161.25624 0.0097593064 1.764879e+10 Loop time of 17.8695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.835 ns/day, 4.964 hours/ns, 55.961 timesteps/s 52.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25981 | 0.25981 | 0.25981 | 0.0 | 1.45 Neigh | 13.713 | 13.713 | 13.713 | 0.0 | 76.74 Comm | 3.6658 | 3.6658 | 3.6658 | 0.0 | 20.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22543 | 0.22543 | 0.22543 | 0.0 | 1.26 Other | | 0.005646 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 145 ave 145 max 145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.834386871303, Press = 19.9742636302425 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 340.9 | 340.9 | 340.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 311.9615 -0.00018525815 0 161.25624 0.0097593064 1.764879e+10 152000 313.10456 -8.6443913e-06 0 161.84728 0.0083925429 2.0598268e+10 Loop time of 11.0034 on 1 procs for 1000 steps with 4000 atoms Performance: 7.852 ns/day, 3.057 hours/ns, 90.881 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13538 | 0.13538 | 0.13538 | 0.0 | 1.23 Neigh | 10.092 | 10.092 | 10.092 | 0.0 | 91.72 Comm | 0.58907 | 0.58907 | 0.58907 | 0.0 | 5.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.18135 | 0.18135 | 0.18135 | 0.0 | 1.65 Other | | 0.005576 | | | 0.05 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: 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 = 312.835026250106, Press = 19.8385382963822 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 392.5 | 392.5 | 392.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 313.10456 -8.6443913e-06 0 161.84728 0.0083925429 2.0598268e+10 153000 316.34814 0 0 163.52394 0.0072667356 2.4035938e+10 Loop time of 11.6322 on 1 procs for 1000 steps with 4000 atoms Performance: 7.428 ns/day, 3.231 hours/ns, 85.968 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099054 | 0.099054 | 0.099054 | 0.0 | 0.85 Neigh | 11.183 | 11.183 | 11.183 | 0.0 | 96.13 Comm | 0.1721 | 0.1721 | 0.1721 | 0.0 | 1.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.49 Other | | 0.005368 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 128 ave 128 max 128 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 = 312.835933069936, Press = 19.7046370956838 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 452.1 | 452.1 | 452.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 316.34814 0 0 163.52394 0.0072667356 2.4035938e+10 154000 316.98549 -7.4735798e-06 0 163.85338 0.006240131 2.8046623e+10 Loop time of 13.4202 on 1 procs for 1000 steps with 4000 atoms Performance: 6.438 ns/day, 3.728 hours/ns, 74.514 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15738 | 0.15738 | 0.15738 | 0.0 | 1.17 Neigh | 12.909 | 12.909 | 12.909 | 0.0 | 96.19 Comm | 0.2116 | 0.2116 | 0.2116 | 0.0 | 1.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.91 Other | | 0.02097 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 125 ave 125 max 125 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 = 312.840236480154, Press = 19.5725246379848 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 532.5 | 532.5 | 532.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 316.98549 -7.4735798e-06 0 163.85338 0.006240131 2.8046623e+10 155000 307.84154 -2.6799807e-05 0 159.12675 0.0051967851 3.2705982e+10 Loop time of 16.8882 on 1 procs for 1000 steps with 4000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.213 timesteps/s 58.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.93 Neigh | 16.077 | 16.077 | 16.077 | 0.0 | 95.20 Comm | 0.42476 | 0.42476 | 0.42476 | 0.0 | 2.52 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.22051 | 0.22051 | 0.22051 | 0.0 | 1.31 Other | | 0.009341 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 120 ave 120 max 120 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 = 312.835362448715, Press = 19.4421659987501 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 612.1 | 612.1 | 612.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 307.84154 -2.6799807e-05 0 159.12675 0.0051967851 3.2705982e+10 156000 312.27319 -7.8693811e-05 0 161.41747 0.004520302 3.8141817e+10 Loop time of 17.4308 on 1 procs for 1000 steps with 4000 atoms Performance: 4.957 ns/day, 4.842 hours/ns, 57.370 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.85 Neigh | 16.513 | 16.513 | 16.513 | 0.0 | 94.74 Comm | 0.60315 | 0.60315 | 0.60315 | 0.0 | 3.46 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.87 Other | | 0.01612 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 113 ave 113 max 113 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 = 312.837506880286, Press = 19.3135275635783 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 717.9 | 717.9 | 717.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 312.27319 -7.8693811e-05 0 161.41747 0.004520302 3.8141817e+10 157000 315.81127 -0.00013385468 0 163.24629 0.0039210852 4.4468744e+10 Loop time of 19.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.368 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.78 Neigh | 18.859 | 18.859 | 18.859 | 0.0 | 96.87 Comm | 0.30649 | 0.30649 | 0.30649 | 0.0 | 1.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14537 | 0.14537 | 0.14537 | 0.0 | 0.75 Other | | 0.005365 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 110 ave 110 max 110 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 = 312.83783874657, Press = 19.186576014368 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 827.2 | 827.2 | 827.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 315.81127 -0.00013385468 0 163.24629 0.0039210852 4.4468744e+10 158000 315.01223 -0.00014863931 0 162.83324 0.0033551881 5.1837487e+10 Loop time of 25.7814 on 1 procs for 1000 steps with 4000 atoms Performance: 3.351 ns/day, 7.161 hours/ns, 38.788 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17012 | 0.17012 | 0.17012 | 0.0 | 0.66 Neigh | 24.928 | 24.928 | 24.928 | 0.0 | 96.69 Comm | 0.50211 | 0.50211 | 0.50211 | 0.0 | 1.95 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.17515 | 0.17515 | 0.17515 | 0.0 | 0.68 Other | | 0.005596 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 105 ave 105 max 105 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 = 312.836694956684, Press = 19.0612789635385 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 956.3 | 956.3 | 956.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 315.01223 -0.00014863931 0 162.83324 0.0033551881 5.1837487e+10 159000 316.47125 -0.00022825814 0 163.58734 0.0028915547 6.0427663e+10 Loop time of 26.1942 on 1 procs for 1000 steps with 4000 atoms Performance: 3.298 ns/day, 7.276 hours/ns, 38.176 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12029 | 0.12029 | 0.12029 | 0.0 | 0.46 Neigh | 25.17 | 25.17 | 25.17 | 0.0 | 96.09 Comm | 0.73529 | 0.73529 | 0.73529 | 0.0 | 2.81 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16332 | 0.16332 | 0.16332 | 0.0 | 0.62 Other | | 0.005158 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 102 ave 102 max 102 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 = 312.839844040203, Press = 18.9376048153481 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1113 | 1113 | 1113 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 316.47125 -0.00022825814 0 163.58734 0.0028915547 6.0427663e+10 160000 311.08019 -0.00024018299 0 160.80063 0.0024386393 7.0429986e+10 Loop time of 30.8201 on 1 procs for 1000 steps with 4000 atoms Performance: 2.803 ns/day, 8.561 hours/ns, 32.446 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.42 Neigh | 29.794 | 29.794 | 29.794 | 0.0 | 96.67 Comm | 0.73418 | 0.73418 | 0.73418 | 0.0 | 2.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15683 | 0.15683 | 0.15683 | 0.0 | 0.51 Other | | 0.005457 | | | 0.02 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: 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 = 312.842441384963, Press = 18.8155225967125 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1303 | 1303 | 1303 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 311.08019 -0.00024018299 0 160.80063 0.0024386393 7.0429986e+10 161000 315.36415 -0.00011624608 0 163.01518 0.002121568 8.2070937e+10 Loop time of 40.082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.156 ns/day, 11.134 hours/ns, 24.949 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16254 | 0.16254 | 0.16254 | 0.0 | 0.41 Neigh | 39.081 | 39.081 | 39.081 | 0.0 | 97.50 Comm | 0.62968 | 0.62968 | 0.62968 | 0.0 | 1.57 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20296 | 0.20296 | 0.20296 | 0.0 | 0.51 Other | | 0.005441 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 82 ave 82 max 82 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 = 312.845632953925, Press = 18.695002124553 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1514 | 1514 | 1514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 315.36415 -0.00011624608 0 163.01518 0.002121568 8.2070937e+10 162000 314.00389 -2.2091717e-05 0 162.31214 0.0018127097 9.5640436e+10 Loop time of 35.2699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.450 ns/day, 9.797 hours/ns, 28.353 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20378 | 0.20378 | 0.20378 | 0.0 | 0.58 Neigh | 34.11 | 34.11 | 34.11 | 0.0 | 96.71 Comm | 0.64768 | 0.64768 | 0.64768 | 0.0 | 1.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28539 | 0.28539 | 0.28539 | 0.0 | 0.81 Other | | 0.02281 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 77 ave 77 max 77 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 = 312.851794347694, Press = 18.5760139302668 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1760 | 1760 | 1760 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 314.00389 -2.2091717e-05 0 162.31214 0.0018127097 9.5640436e+10 163000 317.08437 0 0 163.9045 0.0015717871 1.1138232e+11 Loop time of 37.2613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.319 ns/day, 10.350 hours/ns, 26.838 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.35 Neigh | 36.403 | 36.403 | 36.403 | 0.0 | 97.70 Comm | 0.61023 | 0.61023 | 0.61023 | 0.0 | 1.64 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11388 | 0.11388 | 0.11388 | 0.0 | 0.31 Other | | 0.005088 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 66 ave 66 max 66 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 = 312.851088872991, Press = 18.4585291732543 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2039 | 2039 | 2039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 317.08437 0 0 163.9045 0.0015717871 1.1138232e+11 164000 309.67803 0 0 160.07608 0.0013178342 1.2974324e+11 Loop time of 57.4589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.961 hours/ns, 17.404 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15631 | 0.15631 | 0.15631 | 0.0 | 0.27 Neigh | 55.631 | 55.631 | 55.631 | 0.0 | 96.82 Comm | 1.506 | 1.506 | 1.506 | 0.0 | 2.62 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.28 Other | | 0.005017 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 65 ave 65 max 65 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 = 312.85336714886, Press = 18.3425198093135 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2379 | 2379 | 2379 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 309.67803 0 0 160.07608 0.0013178342 1.2974324e+11 165000 314.09906 0 0 162.36136 0.0011479642 1.5106833e+11 Loop time of 90.1349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.037 hours/ns, 11.094 timesteps/s 43.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37808 | 0.37808 | 0.37808 | 0.0 | 0.42 Neigh | 87.284 | 87.284 | 87.284 | 0.0 | 96.84 Comm | 2.2476 | 2.2476 | 2.2476 | 0.0 | 2.49 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22021 | 0.22021 | 0.22021 | 0.0 | 0.24 Other | | 0.005075 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 59 ave 59 max 59 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 = 312.854321909806, Press = 18.2279583811029 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2765 | 2765 | 2765 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 314.09906 0 0 162.36136 0.0011479642 1.5106833e+11 166000 315.05483 0 0 162.85541 0.00098889281 1.7590252e+11 Loop time of 111.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.879 hours/ns, 8.996 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17791 | 0.17791 | 0.17791 | 0.0 | 0.16 Neigh | 108.27 | 108.27 | 108.27 | 0.0 | 97.40 Comm | 2.3973 | 2.3973 | 2.3973 | 0.0 | 2.16 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.31235 | 0.31235 | 0.31235 | 0.0 | 0.28 Other | | 0.005165 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 55 ave 55 max 55 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 = 312.856896275573, Press = 18.1148181159178 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3210 | 3210 | 3210 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 315.05483 0 0 162.85541 0.00098889281 1.7590252e+11 167000 314.80031 0 0 162.72384 0.00084855548 2.0482834e+11 Loop time of 127.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.452 hours/ns, 7.835 timesteps/s 44.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18632 | 0.18632 | 0.18632 | 0.0 | 0.15 Neigh | 124.48 | 124.48 | 124.48 | 0.0 | 97.54 Comm | 2.7041 | 2.7041 | 2.7041 | 0.0 | 2.12 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24959 | 0.24959 | 0.24959 | 0.0 | 0.20 Other | | 0.005472 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48 ave 48 max 48 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 = 312.863529695647, Press = 18.0030728694037 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3735 | 3735 | 3735 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 314.80031 0 0 162.72384 0.00084855548 2.0482834e+11 168000 318.73493 0 0 164.75769 0.00073826198 2.3837149e+11 Loop time of 149.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.578 ns/day, 41.529 hours/ns, 6.689 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24401 | 0.24401 | 0.24401 | 0.0 | 0.16 Neigh | 145.96 | 145.96 | 145.96 | 0.0 | 97.63 Comm | 3.0393 | 3.0393 | 3.0393 | 0.0 | 2.03 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25565 | 0.25565 | 0.25565 | 0.0 | 0.17 Other | | 0.005147 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 46 ave 46 max 46 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 = 312.862720165756, Press = 17.8926970812665 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4340 | 4340 | 4340 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 318.73493 0 0 164.75769 0.00073826198 2.3837149e+11 169000 312.31327 0 0 161.43827 0.00062130902 2.775351e+11 Loop time of 170.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.507 ns/day, 47.363 hours/ns, 5.865 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.159 | 0.159 | 0.159 | 0.0 | 0.09 Neigh | 166.82 | 166.82 | 166.82 | 0.0 | 97.84 Comm | 3.2773 | 3.2773 | 3.2773 | 0.0 | 1.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21992 | 0.21992 | 0.21992 | 0.0 | 0.13 Other | | 0.03158 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 41 ave 41 max 41 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 = 312.870724741688, Press = 17.7836658668197 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5047 | 5047 | 5047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 312.31327 0 0 161.43827 0.00062130902 2.775351e+11 170000 316.1111 0