LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.35872 4.35872 4.35872 Created orthogonal box = (0 0 0) to (43.5872 43.5872 43.5872) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.1118 ghost atom cutoff = 16.1118 binsize = 8.0559, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -6844.2376 0 -6768.4903 977.05181 82808.857 1000 295.64091 -6817.1149 0 -6740.7239 531.76098 83236.495 Loop time of 12.4984 on 1 procs for 1000 steps with 2000 atoms Performance: 6.913 ns/day, 3.472 hours/ns, 80.010 timesteps/s 54.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.213 | 12.213 | 12.213 | 0.0 | 97.71 Neigh | 0.036622 | 0.036622 | 0.036622 | 0.0 | 0.29 Comm | 0.11693 | 0.11693 | 0.11693 | 0.0 | 0.94 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.80 Other | | 0.03163 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 570186 ave 570186 max 570186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570186 Ave neighs/atom = 285.093 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 295.64091 -6817.1149 0 -6740.7239 531.76098 83236.495 2000 299.91485 -6857.6724 0 -6780.1771 85.256903 83022.327 Loop time of 12.9102 on 1 procs for 1000 steps with 2000 atoms Performance: 6.692 ns/day, 3.586 hours/ns, 77.458 timesteps/s 55.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.68 | 12.68 | 12.68 | 0.0 | 98.21 Neigh | 0.051752 | 0.051752 | 0.051752 | 0.0 | 0.40 Comm | 0.039136 | 0.039136 | 0.039136 | 0.0 | 0.30 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.87 Other | | 0.02745 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8699 ave 8699 max 8699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 570722 ave 570722 max 570722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 570722 Ave neighs/atom = 285.361 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 299.91485 -6857.6724 0 -6780.1771 85.256903 83022.327 3000 278.39312 -6910.5197 0 -6838.5854 690.32082 82636.404 Loop time of 10.7306 on 1 procs for 1000 steps with 2000 atoms Performance: 8.052 ns/day, 2.981 hours/ns, 93.192 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 | 10.415 | 10.415 | 10.415 | 0.0 | 97.06 Neigh | 0.055056 | 0.055056 | 0.055056 | 0.0 | 0.51 Comm | 0.067271 | 0.067271 | 0.067271 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14487 | 0.14487 | 0.14487 | 0.0 | 1.35 Other | | 0.04826 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8563 ave 8563 max 8563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574433 ave 574433 max 574433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574433 Ave neighs/atom = 287.216 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 278.39312 -6910.5197 0 -6838.5854 690.32082 82636.404 4000 305.91914 -6899.5571 0 -6820.5103 -342.98515 82833.089 Loop time of 11.2872 on 1 procs for 1000 steps with 2000 atoms Performance: 7.655 ns/day, 3.135 hours/ns, 88.596 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 | 11.048 | 11.048 | 11.048 | 0.0 | 97.88 Neigh | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.16 Comm | 0.062121 | 0.062121 | 0.062121 | 0.0 | 0.55 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14548 | 0.14548 | 0.14548 | 0.0 | 1.29 Other | | 0.0136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8583 ave 8583 max 8583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574871 ave 574871 max 574871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574871 Ave neighs/atom = 287.435 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 305.91914 -6899.5571 0 -6820.5103 -342.98515 82833.089 5000 290.24134 -6906.6342 0 -6831.6384 475.56077 82720.093 Loop time of 10.5821 on 1 procs for 1000 steps with 2000 atoms Performance: 8.165 ns/day, 2.939 hours/ns, 94.499 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 98.46 Neigh | 0.024377 | 0.024377 | 0.024377 | 0.0 | 0.23 Comm | 0.032571 | 0.032571 | 0.032571 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.07668 | 0.07668 | 0.07668 | 0.0 | 0.72 Other | | 0.02921 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8540 ave 8540 max 8540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575468 ave 575468 max 575468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575468 Ave neighs/atom = 287.734 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 296.564898807286, Press = 34.7626641948446 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 290.24134 -6906.6342 0 -6831.6384 475.56077 82720.093 6000 295.06588 -6909.7076 0 -6833.4652 1511.5874 82623.401 Loop time of 10.1022 on 1 procs for 1000 steps with 2000 atoms Performance: 8.553 ns/day, 2.806 hours/ns, 98.988 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8967 | 9.8967 | 9.8967 | 0.0 | 97.97 Neigh | 0.028854 | 0.028854 | 0.028854 | 0.0 | 0.29 Comm | 0.049989 | 0.049989 | 0.049989 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11324 | 0.11324 | 0.11324 | 0.0 | 1.12 Other | | 0.01337 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8536 ave 8536 max 8536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 576479 ave 576479 max 576479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576479 Ave neighs/atom = 288.24 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.414812469393, Press = 22.9733693725305 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 295.06588 -6909.7076 0 -6833.4652 1511.5874 82623.401 7000 298.72882 -6909.876 0 -6832.6872 -334.70938 82765.442 Loop time of 10.9191 on 1 procs for 1000 steps with 2000 atoms Performance: 7.913 ns/day, 3.033 hours/ns, 91.582 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.712 | 10.712 | 10.712 | 0.0 | 98.10 Neigh | 0.014124 | 0.014124 | 0.014124 | 0.0 | 0.13 Comm | 0.052377 | 0.052377 | 0.052377 | 0.0 | 0.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11125 | 0.11125 | 0.11125 | 0.0 | 1.02 Other | | 0.02933 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 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: 576325 ave 576325 max 576325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576325 Ave neighs/atom = 288.163 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.57221191268, Press = 9.21800911190714 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 298.72882 -6909.876 0 -6832.6872 -334.70938 82765.442 8000 295.24948 -6907.7944 0 -6831.5046 308.04148 82740.212 Loop time of 11.2339 on 1 procs for 1000 steps with 2000 atoms Performance: 7.691 ns/day, 3.121 hours/ns, 89.017 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 | 11.005 | 11.005 | 11.005 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054865 | 0.054865 | 0.054865 | 0.0 | 0.49 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.13276 | 0.13276 | 0.13276 | 0.0 | 1.18 Other | | 0.04115 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575474 ave 575474 max 575474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575474 Ave neighs/atom = 287.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.966677901255, Press = 1.56525500445899 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 295.24948 -6907.7944 0 -6831.5046 308.04148 82740.212 9000 287.72739 -6908.5211 0 -6834.1749 -1019.9448 82833.632 Loop time of 10.1699 on 1 procs for 1000 steps with 2000 atoms Performance: 8.496 ns/day, 2.825 hours/ns, 98.330 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9938 | 9.9938 | 9.9938 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034086 | 0.034086 | 0.034086 | 0.0 | 0.34 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11262 | 0.11262 | 0.11262 | 0.0 | 1.11 Other | | 0.02933 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8534 ave 8534 max 8534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575572 ave 575572 max 575572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575572 Ave neighs/atom = 287.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800211796244, Press = 1.61796761828236 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 287.72739 -6908.5211 0 -6834.1749 -1019.9448 82833.632 10000 294.12209 -6907.0742 0 -6831.0757 -1668.6669 82894.367 Loop time of 8.08162 on 1 procs for 1000 steps with 2000 atoms Performance: 10.691 ns/day, 2.245 hours/ns, 123.738 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9694 | 7.9694 | 7.9694 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 0.46 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.061855 | 0.061855 | 0.061855 | 0.0 | 0.77 Other | | 0.01306 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8521 ave 8521 max 8521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574633 ave 574633 max 574633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574633 Ave neighs/atom = 287.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807655452684, Press = -0.179190423164918 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 294.12209 -6907.0742 0 -6831.0757 -1668.6669 82894.367 11000 286.4949 -6908.7495 0 -6834.7218 -703.10448 82799.714 Loop time of 11.3251 on 1 procs for 1000 steps with 2000 atoms Performance: 7.629 ns/day, 3.146 hours/ns, 88.299 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 | 11.114 | 11.114 | 11.114 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075401 | 0.075401 | 0.075401 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.12305 | 0.12305 | 0.12305 | 0.0 | 1.09 Other | | 0.01307 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574402 ave 574402 max 574402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574402 Ave neighs/atom = 287.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.705329754709, Press = -0.957853842954704 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 286.4949 -6908.7495 0 -6834.7218 -703.10448 82799.714 12000 297.12312 -6907.6436 0 -6830.8697 -51.708544 82760.865 Loop time of 11.3208 on 1 procs for 1000 steps with 2000 atoms Performance: 7.632 ns/day, 3.145 hours/ns, 88.333 timesteps/s 59.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.163 | 11.163 | 11.163 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050484 | 0.050484 | 0.050484 | 0.0 | 0.45 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.081177 | 0.081177 | 0.081177 | 0.0 | 0.72 Other | | 0.02565 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574904 ave 574904 max 574904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574904 Ave neighs/atom = 287.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.727020672183, Press = -0.82902580128498 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 297.12312 -6907.6436 0 -6830.8697 -51.708544 82760.865 13000 292.75885 -6911.4154 0 -6835.7692 252.16401 82711.462 Loop time of 9.12665 on 1 procs for 1000 steps with 2000 atoms Performance: 9.467 ns/day, 2.535 hours/ns, 109.569 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 | 9.0155 | 9.0155 | 9.0155 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033452 | 0.033452 | 0.033452 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.064398 | 0.064398 | 0.064398 | 0.0 | 0.71 Other | | 0.01328 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8507 ave 8507 max 8507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575733 ave 575733 max 575733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575733 Ave neighs/atom = 287.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.718395174831, Press = 1.24153542930945 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 292.75885 -6911.4154 0 -6835.7692 252.16401 82711.462 14000 293.46583 -6907.5353 0 -6831.7063 237.06869 82735.454 Loop time of 9.61564 on 1 procs for 1000 steps with 2000 atoms Performance: 8.985 ns/day, 2.671 hours/ns, 103.997 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4307 | 9.4307 | 9.4307 | | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043952 | 0.043952 | 0.043952 | 0.0 | 0.49 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.078355 | 0.078355 | 0.078355 | 0.0 | 0.87 Other | | 0.01213 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574979 ave 574979 max 574979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574979 Ave neighs/atom = 287.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.040400943842, Press = -1.54094908131403 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 268.14678 -6927.8962 0 -6858.6095 220.40436 82564.044 15000 265.55129 -6924.6845 0 -6856.0684 236.24829 82587.076 Loop time of 9.88023 on 1 procs for 1000 steps with 2000 atoms Performance: 8.745 ns/day, 2.745 hours/ns, 101.212 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6933 | 9.6933 | 9.6933 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080706 | 0.080706 | 0.080706 | 0.0 | 0.82 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093971 | 0.093971 | 0.093971 | 0.0 | 0.95 Other | | 0.01225 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575986 ave 575986 max 575986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575986 Ave neighs/atom = 287.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.98211084206, Press = -1.59482831948049 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 265.55129 -6924.6845 0 -6856.0684 236.24829 82587.076 16000 277.21075 -6925.9096 0 -6854.2808 442.97607 82563.573 Loop time of 10.3227 on 1 procs for 1000 steps with 2000 atoms Performance: 8.370 ns/day, 2.867 hours/ns, 96.874 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 | 10.122 | 10.122 | 10.122 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065225 | 0.065225 | 0.065225 | 0.0 | 0.63 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12351 | 0.12351 | 0.12351 | 0.0 | 1.20 Other | | 0.01233 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8535 ave 8535 max 8535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575584 ave 575584 max 575584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575584 Ave neighs/atom = 287.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.125524587006, Press = -2.38065174649356 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 277.21075 -6925.9096 0 -6854.2808 442.97607 82563.573 17000 271.24648 -6927.0946 0 -6857.0069 344.38976 82561.264 Loop time of 10.1002 on 1 procs for 1000 steps with 2000 atoms Performance: 8.554 ns/day, 2.806 hours/ns, 99.008 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.934 | 9.934 | 9.934 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048916 | 0.048916 | 0.048916 | 0.0 | 0.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10489 | 0.10489 | 0.10489 | 0.0 | 1.04 Other | | 0.01231 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8517 ave 8517 max 8517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575559 ave 575559 max 575559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575559 Ave neighs/atom = 287.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.175166852959, Press = 1.14122630097096 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 271.24648 -6927.0946 0 -6857.0069 344.38976 82561.264 18000 276.74128 -6928.2005 0 -6856.6931 189.09309 82574.099 Loop time of 9.84958 on 1 procs for 1000 steps with 2000 atoms Performance: 8.772 ns/day, 2.736 hours/ns, 101.527 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 | 9.6846 | 9.6846 | 9.6846 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03297 | 0.03297 | 0.03297 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11979 | 0.11979 | 0.11979 | 0.0 | 1.22 Other | | 0.01225 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575504 ave 575504 max 575504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575504 Ave neighs/atom = 287.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.119221053445, Press = -1.59367582723533 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 276.74128 -6928.2005 0 -6856.6931 189.09309 82574.099 19000 270.60422 -6927.9371 0 -6858.0154 -387.80631 82610.537 Loop time of 9.54706 on 1 procs for 1000 steps with 2000 atoms Performance: 9.050 ns/day, 2.652 hours/ns, 104.744 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3405 | 9.3405 | 9.3405 | 0.0 | 97.84 Neigh | 0.027231 | 0.027231 | 0.027231 | 0.0 | 0.29 Comm | 0.046159 | 0.046159 | 0.046159 | 0.0 | 0.48 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.10504 | 0.10504 | 0.10504 | 0.0 | 1.10 Other | | 0.02814 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575531 ave 575531 max 575531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575531 Ave neighs/atom = 287.765 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 274.039962887227, Press = -0.513539639124763 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 270.60422 -6927.9371 0 -6858.0154 -387.80631 82610.537 20000 267.99052 -6927.7554 0 -6858.5091 -605.07973 82629.135 Loop time of 9.38754 on 1 procs for 1000 steps with 2000 atoms Performance: 9.204 ns/day, 2.608 hours/ns, 106.524 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2613 | 9.2613 | 9.2613 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034453 | 0.034453 | 0.034453 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.079136 | 0.079136 | 0.079136 | 0.0 | 0.84 Other | | 0.0126 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574922 ave 574922 max 574922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574922 Ave neighs/atom = 287.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.772130607271, Press = -0.545533727269 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 267.99052 -6927.7554 0 -6858.5091 -605.07973 82629.135 21000 273.15195 -6926.726 0 -6856.146 512.34 82552.87 Loop time of 9.93514 on 1 procs for 1000 steps with 2000 atoms Performance: 8.696 ns/day, 2.760 hours/ns, 100.653 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7757 | 9.7757 | 9.7757 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049367 | 0.049367 | 0.049367 | 0.0 | 0.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.080193 | 0.080193 | 0.080193 | 0.0 | 0.81 Other | | 0.02987 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574907 ave 574907 max 574907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574907 Ave neighs/atom = 287.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.717282931681, Press = -2.22671046257066 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 273.15195 -6926.726 0 -6856.146 512.34 82552.87 22000 269.59906 -6925.8077 0 -6856.1458 234.40364 82581.446 Loop time of 8.85585 on 1 procs for 1000 steps with 2000 atoms Performance: 9.756 ns/day, 2.460 hours/ns, 112.920 timesteps/s 76.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7123 | 8.7123 | 8.7123 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050007 | 0.050007 | 0.050007 | 0.0 | 0.56 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.081033 | 0.081033 | 0.081033 | 0.0 | 0.92 Other | | 0.01248 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573064 ave 573064 max 573064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573064 Ave neighs/atom = 286.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.655358822859, Press = 1.01187672826626 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 328.52575 -6897.6991 0 -6812.811 158.74683 82812.713 23000 333.65505 -6895.752 0 -6809.5385 300.27871 82818.343 Loop time of 10.5834 on 1 procs for 1000 steps with 2000 atoms Performance: 8.164 ns/day, 2.940 hours/ns, 94.487 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 | 10.372 | 10.372 | 10.372 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066339 | 0.066339 | 0.066339 | 0.0 | 0.63 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.11442 | 0.11442 | 0.11442 | 0.0 | 1.08 Other | | 0.03054 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8563 ave 8563 max 8563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573968 ave 573968 max 573968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573968 Ave neighs/atom = 286.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.666577804695, Press = -1.69540093380613 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 333.65505 -6895.752 0 -6809.5385 300.27871 82818.343 24000 333.27244 -6898.2826 0 -6812.168 -580.1939 82864.524 Loop time of 9.97198 on 1 procs for 1000 steps with 2000 atoms Performance: 8.664 ns/day, 2.770 hours/ns, 100.281 timesteps/s 67.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7441 | 9.7441 | 9.7441 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058047 | 0.058047 | 0.058047 | 0.0 | 0.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14046 | 0.14046 | 0.14046 | 0.0 | 1.41 Other | | 0.02938 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8551 ave 8551 max 8551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573518 ave 573518 max 573518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573518 Ave neighs/atom = 286.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620268609256, Press = 0.492786306135357 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 333.27244 -6898.2826 0 -6812.168 -580.1939 82864.524 25000 328.71034 -6897.5555 0 -6812.6197 954.34509 82753.462 Loop time of 9.3973 on 1 procs for 1000 steps with 2000 atoms Performance: 9.194 ns/day, 2.610 hours/ns, 106.414 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 | 9.2712 | 9.2712 | 9.2712 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033958 | 0.033958 | 0.033958 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066742 | 0.066742 | 0.066742 | 0.0 | 0.71 Other | | 0.02543 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8569 ave 8569 max 8569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573210 ave 573210 max 573210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573210 Ave neighs/atom = 286.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.614789795973, Press = 0.0774639173072245 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 328.71034 -6897.5555 0 -6812.6197 954.34509 82753.462 26000 335.27368 -6895.3626 0 -6808.7309 50.014581 82839.293 Loop time of 8.58406 on 1 procs for 1000 steps with 2000 atoms Performance: 10.065 ns/day, 2.384 hours/ns, 116.495 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 | 8.4738 | 8.4738 | 8.4738 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0331 | 0.0331 | 0.0331 | 0.0 | 0.39 Output | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.00 Modify | 0.064214 | 0.064214 | 0.064214 | 0.0 | 0.75 Other | | 0.01297 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8554 ave 8554 max 8554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574331 ave 574331 max 574331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574331 Ave neighs/atom = 287.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.641828206859, Press = -0.111022834910042 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 335.27368 -6895.3626 0 -6808.7309 50.014581 82839.293 27000 319.19341 -6897.86 0 -6815.3833 222.48121 82801.356 Loop time of 8.91145 on 1 procs for 1000 steps with 2000 atoms Performance: 9.695 ns/day, 2.475 hours/ns, 112.215 timesteps/s 75.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7826 | 8.7826 | 8.7826 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033721 | 0.033721 | 0.033721 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.065771 | 0.065771 | 0.065771 | 0.0 | 0.74 Other | | 0.02937 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8545 ave 8545 max 8545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573543 ave 573543 max 573543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573543 Ave neighs/atom = 286.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.626764829469, Press = -0.0354460533805147 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 319.19341 -6897.86 0 -6815.3833 222.48121 82801.356 28000 343.57799 -6898.1558 0 -6809.3783 1000.8381 82744.907 Loop time of 10.239 on 1 procs for 1000 steps with 2000 atoms Performance: 8.438 ns/day, 2.844 hours/ns, 97.666 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 | 10.082 | 10.082 | 10.082 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050301 | 0.050301 | 0.050301 | 0.0 | 0.49 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093769 | 0.093769 | 0.093769 | 0.0 | 0.92 Other | | 0.01301 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8561 ave 8561 max 8561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573866 ave 573866 max 573866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573866 Ave neighs/atom = 286.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.571620702276, Press = 0.118219456729613 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 343.57799 -6898.1558 0 -6809.3783 1000.8381 82744.907 29000 324.88842 -6893.8331 0 -6809.8849 -65.884366 82865.713 Loop time of 8.86785 on 1 procs for 1000 steps with 2000 atoms Performance: 9.743 ns/day, 2.463 hours/ns, 112.767 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7504 | 8.7504 | 8.7504 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.068732 | 0.068732 | 0.068732 | 0.0 | 0.78 Other | | 0.01348 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8566 ave 8566 max 8566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574277 ave 574277 max 574277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574277 Ave neighs/atom = 287.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.500692661743, Press = 0.799947465482035 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 324.88842 -6893.8331 0 -6809.8849 -65.884366 82865.713 30000 336.39461 -6897.9232 0 -6811.0019 150.32386 82812.113 Loop time of 9.65012 on 1 procs for 1000 steps with 2000 atoms Performance: 8.953 ns/day, 2.681 hours/ns, 103.626 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 | 9.4799 | 9.4799 | 9.4799 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034334 | 0.034334 | 0.034334 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.099155 | 0.099155 | 0.099155 | 0.0 | 1.03 Other | | 0.03675 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8547 ave 8547 max 8547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573430 ave 573430 max 573430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573430 Ave neighs/atom = 286.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.533389030542, Press = -0.578894358328329 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 336.39461 -6897.9232 0 -6811.0019 150.32386 82812.113 31000 342.07356 -6895.2727 0 -6806.8839 -1033.8445 82927.63 Loop time of 9.3555 on 1 procs for 1000 steps with 2000 atoms Performance: 9.235 ns/day, 2.599 hours/ns, 106.889 timesteps/s 70.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1949 | 9.1949 | 9.1949 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033257 | 0.033257 | 0.033257 | 0.0 | 0.36 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11414 | 0.11414 | 0.11414 | 0.0 | 1.22 Other | | 0.01321 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8547 ave 8547 max 8547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 573652 ave 573652 max 573652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573652 Ave neighs/atom = 286.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627738096557, Press = 0.396569693206695 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 342.07356 -6895.2727 0 -6806.8839 -1033.8445 82927.63 32000 332.00116 -6896.8697 0 -6811.0835 1301.2307 82733.624 Loop time of 8.91319 on 1 procs for 1000 steps with 2000 atoms Performance: 9.694 ns/day, 2.476 hours/ns, 112.193 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7634 | 8.7634 | 8.7634 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051425 | 0.051425 | 0.051425 | 0.0 | 0.58 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.084714 | 0.084714 | 0.084714 | 0.0 | 0.95 Other | | 0.01354 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8535 ave 8535 max 8535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 572517 ave 572517 max 572517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572517 Ave neighs/atom = 286.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721965645126, Press = -0.834420747516307 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 332.00116 -6896.8697 0 -6811.0835 1301.2307 82733.624 33000 327.13912 -6900.5864 0 -6816.0566 -744.32567 82858.833 Loop time of 8.68785 on 1 procs for 1000 steps with 2000 atoms Performance: 9.945 ns/day, 2.413 hours/ns, 115.103 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4986 | 8.4986 | 8.4986 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06391 | 0.06391 | 0.06391 | 0.0 | 0.74 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1122 | 0.1122 | 0.1122 | 0.0 | 1.29 Other | | 0.01315 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8551 ave 8551 max 8551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574294 ave 574294 max 574294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of of neighbors = 575130 Ave neighs/atom = 287.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.54594042636, Press = 0.219174877885442 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 273.17011 -6929.1308 0 -6858.5461 2.3448223 82571.85 34000 275.92401 -6927.9474 0 -6856.6511 602.69897 82534.11 Loop time of 8.10473 on 1 procs for 1000 steps with 2000 atoms Performance: 10.660 ns/day, 2.251 hours/ns, 123.385 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9569 | 7.9569 | 7.9569 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048654 | 0.048654 | 0.048654 | 0.0 | 0.60 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.087217 | 0.087217 | 0.087217 | 0.0 | 1.08 Other | | 0.01198 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8536 ave 8536 max 8536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575257 ave 575257 max 575257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575257 Ave neighs/atom = 287.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.580233894649, Press = -0.661811900761284 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 275.92401 -6927.9474 0 -6856.6511 602.69897 82534.11 35000 276.56405 -6927.4157 0 -6855.954 347.56075 82562.975 Loop time of 8.26186 on 1 procs for 1000 steps with 2000 atoms Performance: 10.458 ns/day, 2.295 hours/ns, 121.038 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1123 | 8.1123 | 8.1123 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059199 | 0.059199 | 0.059199 | 0.0 | 0.72 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.077643 | 0.077643 | 0.077643 | 0.0 | 0.94 Other | | 0.01269 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8526 ave 8526 max 8526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575847 ave 575847 max 575847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575847 Ave neighs/atom = 287.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.557357755856, Press = 0.233217612280859 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 276.56405 -6927.4157 0 -6855.954 347.56075 82562.975 36000 270.11299 -6929.0835 0 -6859.2887 -430.36319 82605.113 Loop time of 8.98255 on 1 procs for 1000 steps with 2000 atoms Performance: 9.619 ns/day, 2.495 hours/ns, 111.327 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8222 | 8.8222 | 8.8222 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046065 | 0.046065 | 0.046065 | 0.0 | 0.51 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.080955 | 0.080955 | 0.080955 | 0.0 | 0.90 Other | | 0.03326 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8525 ave 8525 max 8525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575786 ave 575786 max 575786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575786 Ave neighs/atom = 287.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.511762200397, Press = -0.548156548041238 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 270.11299 -6929.0835 0 -6859.2887 -430.36319 82605.113 37000 278.77604 -6927.341 0 -6855.3078 -330.55789 82617.181 Loop time of 7.08971 on 1 procs for 1000 steps with 2000 atoms Performance: 12.187 ns/day, 1.969 hours/ns, 141.049 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9499 | 6.9499 | 6.9499 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054922 | 0.054922 | 0.054922 | 0.0 | 0.77 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.072789 | 0.072789 | 0.072789 | 0.0 | 1.03 Other | | 0.01209 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8532 ave 8532 max 8532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574988 ave 574988 max 574988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574988 Ave neighs/atom = 287.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433044959135, Press = -0.398889211736802 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 278.77604 -6927.341 0 -6855.3078 -330.55789 82617.181 38000 265.85158 -6927.3598 0 -6858.6661 -1005.8082 82662.002 Loop time of 8.93487 on 1 procs for 1000 steps with 2000 atoms Performance: 9.670 ns/day, 2.482 hours/ns, 111.921 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8064 | 8.8064 | 8.8064 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047285 | 0.047285 | 0.047285 | 0.0 | 0.53 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.064647 | 0.064647 | 0.064647 | 0.0 | 0.72 Other | | 0.01656 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8530 ave 8530 max 8530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575019 ave 575019 max 575019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575019 Ave neighs/atom = 287.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390976964965, Press = -0.422527068114808 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 265.85158 -6927.3598 0 -6858.6661 -1005.8082 82662.002 39000 276.14105 -6925.1897 0 -6853.8374 590.21787 82551.765 Loop time of 8.09591 on 1 procs for 1000 steps with 2000 atoms Performance: 10.672 ns/day, 2.249 hours/ns, 123.519 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7617 | 9.7617 | 9.7617 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062663 | 0.062663 | 0.062663 | 0.0 | 0.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11305 | 0.11305 | 0.11305 | 0.0 | 1.14 Other | | 0.01328 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8509 ave 8509 max 8509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575649 ave 575649 max 575649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575649 Ave neighs/atom = 287.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826093004623, Press = -0.565465609214232 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 295.6951 -6908.4284 0 -6832.0235 -836.56509 82816.261 40000 285.81273 -6907.253 0 -6833.4016 -117.26481 82769.098 Loop time of 9.06781 on 1 procs for 1000 steps with 2000 atoms Performance: 9.528 ns/day, 2.519 hours/ns, 110.280 timesteps/s 75.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9228 | 8.9228 | 8.9228 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036138 | 0.036138 | 0.036138 | 0.0 | 0.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.083029 | 0.083029 | 0.083029 | 0.0 | 0.92 Other | | 0.02586 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574995 ave 574995 max 574995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574995 Ave neighs/atom = 287.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866894692895, Press = -0.19170615407661 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 285.81273 -6907.253 0 -6833.4016 -117.26481 82769.098 41000 298.5451 -6908.0458 0 -6830.9044 -1145.3304 82845.571 Loop time of 9.37152 on 1 procs for 1000 steps with 2000 atoms Performance: 9.219 ns/day, 2.603 hours/ns, 106.706 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2069 | 9.2069 | 9.2069 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11509 | 0.11509 | 0.11509 | 0.0 | 1.23 Other | | 0.01372 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8501 ave 8501 max 8501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575322 ave 575322 max 575322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575322 Ave neighs/atom = 287.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889789731593, Press = -0.384115872256638 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 298.5451 -6908.0458 0 -6830.9044 -1145.3304 82845.571 42000 288.14851 -6908.9047 0 -6834.4497 -1355.8402 82856.061 Loop time of 7.55821 on 1 procs for 1000 steps with 2000 atoms Performance: 11.431 ns/day, 2.100 hours/ns, 132.306 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4108 | 7.4108 | 7.4108 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031903 | 0.031903 | 0.031903 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.086499 | 0.086499 | 0.086499 | 0.0 | 1.14 Other | | 0.02903 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574929 ave 574929 max 574929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574929 Ave neighs/atom = 287.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881562881, Press = -0.483553362654579 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 288.14851 -6908.9047 0 -6834.4497 -1355.8402 82856.061 43000 292.60944 -6908.6873 0 -6833.0796 -469.47624 82787.295 Loop time of 8.06494 on 1 procs for 1000 steps with 2000 atoms Performance: 10.713 ns/day, 2.240 hours/ns, 123.993 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9555 | 7.9555 | 7.9555 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032788 | 0.032788 | 0.032788 | 0.0 | 0.41 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.06366 | 0.06366 | 0.06366 | 0.0 | 0.79 Other | | 0.01297 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8501 ave 8501 max 8501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 574629 ave 574629 max 574629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574629 Ave neighs/atom = 287.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877165178574, Press = -0.590492510778826 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 292.60944 -6908.6873 0 -6833.0796 -469.47624 82787.295 44000 291.53274 -6906.936 0 -6831.6066 -317.03223 82789.58 Loop time of 8.43889 on 1 procs for 1000 steps with 2000 atoms Performance: 10.238 ns/day, 2.344 hours/ns, 118.499 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3247 | 8.3247 | 8.3247 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034886 | 0.034886 | 0.034886 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066078 | 0.066078 | 0.066078 | 0.0 | 0.78 Other | | 0.01318 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8509 ave 8509 max 8509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575405 ave 575405 max 575405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575405 Ave neighs/atom = 287.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841966341579, Press = -0.0108334067271479 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 291.53274 -6906.936 0 -6831.6066 -317.03223 82789.58 45000 279.67726 -6907.9282 0 -6835.6621 -939.51493 82826.94 Loop time of 7.56113 on 1 procs for 1000 steps with 2000 atoms Performance: 11.427 ns/day, 2.100 hours/ns, 132.255 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4236 | 7.4236 | 7.4236 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033338 | 0.033338 | 0.033338 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091121 | 0.091121 | 0.091121 | 0.0 | 1.21 Other | | 0.01309 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8529 ave 8529 max 8529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575661 ave 575661 max 575661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575661 Ave neighs/atom = 287.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820031116231, Press = -0.135701071678485 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 279.67726 -6907.9282 0 -6835.6621 -939.51493 82826.94 46000 293.06278 -6905.7656 0 -6830.0408 -101.62277 82783.501 Loop time of 10.0374 on 1 procs for 1000 steps with 2000 atoms Performance: 8.608 ns/day, 2.788 hours/ns, 99.627 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9214 | 9.9214 | 9.9214 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035369 | 0.035369 | 0.035369 | 0.0 | 0.35 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.067034 | 0.067034 | 0.067034 | 0.0 | 0.67 Other | | 0.01361 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8507 ave 8507 max 8507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575054 ave 575054 max 575054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575054 Ave neighs/atom = 287.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828749062873, Press = -0.292278626111026 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 293.06278 -6905.7656 0 -6830.0408 -101.62277 82783.501 47000 287.59682 -6908.3109 0 -6833.9985 109.00724 82743.189 Loop time of 9.95811 on 1 procs for 1000 steps with 2000 atoms Performance: 8.676 ns/day, 2.766 hours/ns, 100.421 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7572 | 9.7572 | 9.7572 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035872 | 0.035872 | 0.035872 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12831 | 0.12831 | 0.12831 | 0.0 | 1.29 Other | | 0.03672 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575201 ave 575201 max 575201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575201 Ave neighs/atom = 287.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864890131051, Press = -0.157364180907635 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 287.59682 -6908.3109 0 -6833.9985 109.00724 82743.189 48000 296.70916 -6907.8708 0 -6831.2038 603.06415 82715.21 Loop time of 8.27482 on 1 procs for 1000 steps with 2000 atoms Performance: 10.441 ns/day, 2.299 hours/ns, 120.849 timesteps/s 80.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1266 | 8.1266 | 8.1266 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034124 | 0.034124 | 0.034124 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065429 | 0.065429 | 0.065429 | 0.0 | 0.79 Other | | 0.04863 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575443 ave 575443 max 575443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575443 Ave neighs/atom = 287.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819311990209, Press = -0.223570071367507 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 296.70916 -6907.8708 0 -6831.2038 603.06415 82715.21 49000 287.21194 -6909.4079 0 -6835.1949 1101.6692 82660.082 Loop time of 9.05386 on 1 procs for 1000 steps with 2000 atoms Performance: 9.543 ns/day, 2.515 hours/ns, 110.450 timesteps/s 81.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8952 | 8.8952 | 8.8952 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038887 | 0.038887 | 0.038887 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.10597 | 0.10597 | 0.10597 | 0.0 | 1.17 Other | | 0.01375 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575597 ave 575597 max 575597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575597 Ave neighs/atom = 287.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798622067066, Press = 0.128422638106052 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 287.21194 -6909.4079 0 -6835.1949 1101.6692 82660.082 50000 299.50064 -6910.1549 0 -6832.7667 688.22237 82690.078 Loop time of 8.42484 on 1 procs for 1000 steps with 2000 atoms Performance: 10.255 ns/day, 2.340 hours/ns, 118.697 timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2636 | 8.2636 | 8.2636 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036839 | 0.036839 | 0.036839 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11104 | 0.11104 | 0.11104 | 0.0 | 1.32 Other | | 0.0133 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 576473 ave 576473 max 576473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576473 Ave neighs/atom = 288.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803813593994, Press = 0.788742474048975 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 299.50064 -6910.1549 0 -6832.7667 688.22237 82690.078 51000 286.88553 -6909.558 0 -6835.4293 -232.37891 82760.987 Loop time of 7.09711 on 1 procs for 1000 steps with 2000 atoms Performance: 12.174 ns/day, 1.971 hours/ns, 140.902 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9768 | 6.9768 | 6.9768 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036476 | 0.036476 | 0.036476 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.070454 | 0.070454 | 0.070454 | 0.0 | 0.99 Other | | 0.01331 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 576250 ave 576250 max 576250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576250 Ave neighs/atom = 288.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838813263961, Press = -0.0651429961997682 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 286.88553 -6909.558 0 -6835.4293 -232.37891 82760.987 52000 301.16541 -6909.421 0 -6831.6026 -828.64635 82811.351 Loop time of 7.11308 on 1 procs for 1000 steps with 2000 atoms Performance: 12.147 ns/day, 1.976 hours/ns, 140.586 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9911 | 6.9911 | 6.9911 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0373 | 0.0373 | 0.0373 | 0.0 | 0.52 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071427 | 0.071427 | 0.071427 | 0.0 | 1.00 Other | | 0.01326 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8543 ave 8543 max 8543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575601 ave 575601 max 575601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575601 Ave neighs/atom = 287.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827884666413, Press = -0.400468942082507 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 301.16541 -6909.421 0 -6831.6026 -828.64635 82811.351 53000 285.38777 -6910.0734 0 -6836.3318 22.336438 82737.818 Loop time of 7.00403 on 1 procs for 1000 steps with 2000 atoms Performance: 12.336 ns/day, 1.946 hours/ns, 142.775 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8809 | 6.8809 | 6.8809 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038261 | 0.038261 | 0.038261 | 0.0 | 0.55 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.071116 | 0.071116 | 0.071116 | 0.0 | 1.02 Other | | 0.01372 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8531 ave 8531 max 8531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575089 ave 575089 max 575089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575089 Ave neighs/atom = 287.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78658102598, Press = -0.253849177425001 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 285.38777 -6910.0734 0 -6836.3318 22.336438 82737.818 54000 290.80253 -6905.9634 0 -6830.8227 484.96697 82734.474 Loop time of 7.05531 on 1 procs for 1000 steps with 2000 atoms Performance: 12.246 ns/day, 1.960 hours/ns, 141.737 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9331 | 6.9331 | 6.9331 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03791 | 0.03791 | 0.03791 | 0.0 | 0.54 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.07085 | 0.07085 | 0.07085 | 0.0 | 1.00 Other | | 0.01346 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8520 ave 8520 max 8520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575890 ave 575890 max 575890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575890 Ave neighs/atom = 287.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786428238989, Press = -0.0909674763695161 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 290.80253 -6905.9634 0 -6830.8227 484.96697 82734.474 55000 292.8147 -6910.2903 0 -6834.6296 938.47936 82668.564 Loop time of 7.04306 on 1 procs for 1000 steps with 2000 atoms Performance: 12.267 ns/day, 1.956 hours/ns, 141.984 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.92 | 6.92 | 6.92 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037774 | 0.037774 | 0.037774 | 0.0 | 0.54 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071525 | 0.071525 | 0.071525 | 0.0 | 1.02 Other | | 0.01374 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8535 ave 8535 max 8535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575721 ave 575721 max 575721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575721 Ave neighs/atom = 287.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786014325466, Press = -0.0585158382381653 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 292.8147 -6910.2903 0 -6834.6296 938.47936 82668.564 56000 302.91476 -6910.3377 0 -6832.0672 462.93048 82704.157 Loop time of 7.12326 on 1 procs for 1000 steps with 2000 atoms Performance: 12.129 ns/day, 1.979 hours/ns, 140.385 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9974 | 6.9974 | 6.9974 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037843 | 0.037843 | 0.037843 | 0.0 | 0.53 Output | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.01 Modify | 0.072998 | 0.072998 | 0.072998 | 0.0 | 1.02 Other | | 0.01421 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8532 ave 8532 max 8532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 576234 ave 576234 max 576234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576234 Ave neighs/atom = 288.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823096310358, Press = 0.096285007218524 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 302.91476 -6910.3377 0 -6832.0672 462.93048 82704.157 57000 296.0112 -6907.7772 0 -6831.2906 354.17044 82733.339 Loop time of 7.27293 on 1 procs for 1000 steps with 2000 atoms Performance: 11.880 ns/day, 2.020 hours/ns, 137.496 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1453 | 7.1453 | 7.1453 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039507 | 0.039507 | 0.039507 | 0.0 | 0.54 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.074374 | 0.074374 | 0.074374 | 0.0 | 1.02 Other | | 0.01371 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 576067 ave 576067 max 576067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576067 Ave neighs/atom = 288.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.864157981324, Press = 0.185602734868684 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 296.0112 -6907.7772 0 -6831.2906 354.17044 82733.339 58000 291.93171 -6907.8509 0 -6832.4184 593.84893 82709.289 Loop time of 7.10484 on 1 procs for 1000 steps with 2000 atoms Performance: 12.161 ns/day, 1.974 hours/ns, 140.749 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9808 | 6.9808 | 6.9808 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038193 | 0.038193 | 0.038193 | 0.0 | 0.54 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.071955 | 0.071955 | 0.071955 | 0.0 | 1.01 Other | | 0.01388 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8515 ave 8515 max 8515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575638 ave 575638 max 575638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575638 Ave neighs/atom = 287.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924045943452, Press = 0.231393159176784 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 291.93171 -6907.8509 0 -6832.4184 593.84893 82709.289 59000 296.9594 -6906.6152 0 -6829.8835 -189.3514 82786.326 Loop time of 7.16518 on 1 procs for 1000 steps with 2000 atoms Performance: 12.058 ns/day, 1.990 hours/ns, 139.564 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0401 | 7.0401 | 7.0401 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.073221 | 0.073221 | 0.073221 | 0.0 | 1.02 Other | | 0.01359 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8502 ave 8502 max 8502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 576128 ave 576128 max 576128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576128 Ave neighs/atom = 288.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942366137689, Press = -0.0312827726363791 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 296.9594 -6906.6152 0 -6829.8835 -189.3514 82786.326 60000 292.77725 -6908.1546 0 -6832.5036 -1495.4096 82867.255 Loop time of 7.12076 on 1 procs for 1000 steps with 2000 atoms Performance: 12.134 ns/day, 1.978 hours/ns, 140.435 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9935 | 6.9935 | 6.9935 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038502 | 0.038502 | 0.038502 | 0.0 | 0.54 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074134 | 0.074134 | 0.074134 | 0.0 | 1.04 Other | | 0.01458 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8513 ave 8513 max 8513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 575413 ave 575413 max 575413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575413 Ave neighs/atom = 287.707 Neighbor list builds = 0 Dangerous builds = 0 82755.2099539676 ALL DONE Total wall time: 0:09:03