LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -617.01053 0 -455.13975 737.98328 234283.14 1000 292.35503 -421.93893 0 -270.8173 733.63873 299183.54 Loop time of 43.6338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.121 hours/ns, 22.918 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 | 42.91 | 42.91 | 42.91 | 0.0 | 98.34 Neigh | 0.27693 | 0.27693 | 0.27693 | 0.0 | 0.63 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.28369 | 0.28369 | 0.28369 | 0.0 | 0.65 Other | | 0.05546 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288395 ave 288395 max 288395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288395 Ave neighs/atom = 72.0987 Neighbor list builds = 11 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) = 4.658 | 4.658 | 4.658 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 292.35503 -421.93893 0 -270.8173 733.63873 299183.54 2000 315.67083 -329.33071 0 -166.15689 365.47454 369567.13 Loop time of 35.147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.763 hours/ns, 28.452 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 | 34.576 | 34.576 | 34.576 | 0.0 | 98.38 Neigh | 0.27634 | 0.27634 | 0.27634 | 0.0 | 0.79 Comm | 0.061217 | 0.061217 | 0.061217 | 0.0 | 0.17 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21801 | 0.21801 | 0.21801 | 0.0 | 0.62 Other | | 0.01514 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5981 ave 5981 max 5981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226575 ave 226575 max 226575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226575 Ave neighs/atom = 56.6437 Neighbor list builds = 12 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) = 4.661 | 4.661 | 4.661 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 315.67083 -329.33071 0 -166.15689 365.47454 369567.13 3000 314.95882 -285.47807 0 -122.67229 163.94002 425499.6 Loop time of 28.4227 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.895 hours/ns, 35.183 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.881 | 27.881 | 27.881 | 0.0 | 98.09 Neigh | 0.18501 | 0.18501 | 0.18501 | 0.0 | 0.65 Comm | 0.060833 | 0.060833 | 0.060833 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27964 | 0.27964 | 0.27964 | 0.0 | 0.98 Other | | 0.01622 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196241 ave 196241 max 196241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196241 Ave neighs/atom = 49.0603 Neighbor list builds = 10 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) = 4.661 | 4.661 | 4.661 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 314.95882 -285.47807 0 -122.67229 163.94002 425499.6 4000 312.97116 -254.07024 0 -92.291901 142.21451 474957.33 Loop time of 24.9501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.463 ns/day, 6.931 hours/ns, 40.080 timesteps/s 52.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.449 | 24.449 | 24.449 | 0.0 | 97.99 Neigh | 0.11 | 0.11 | 0.11 | 0.0 | 0.44 Comm | 0.065293 | 0.065293 | 0.065293 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29741 | 0.29741 | 0.29741 | 0.0 | 1.19 Other | | 0.0288 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174601 ave 174601 max 174601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174601 Ave neighs/atom = 43.6502 Neighbor list builds = 9 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) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 312.97116 -254.07024 0 -92.291901 142.21451 474957.33 5000 316.88654 -232.69251 0 -68.890267 97.015068 524843.62 Loop time of 23.1911 on 1 procs for 1000 steps with 4000 atoms Performance: 3.726 ns/day, 6.442 hours/ns, 43.120 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 | 22.58 | 22.58 | 22.58 | 0.0 | 97.37 Neigh | 0.14654 | 0.14654 | 0.14654 | 0.0 | 0.63 Comm | 0.058676 | 0.058676 | 0.058676 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.37274 | 0.37274 | 0.37274 | 0.0 | 1.61 Other | | 0.03273 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5296 ave 5296 max 5296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157769 ave 157769 max 157769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157769 Ave neighs/atom = 39.4423 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 315.468520832038, Press = 95.4465705744444 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 316.88654 -232.69251 0 -68.890267 97.015068 524843.62 6000 314.63056 -209.74181 0 -47.105716 100.23467 580925.08 Loop time of 21.7408 on 1 procs for 1000 steps with 4000 atoms Performance: 3.974 ns/day, 6.039 hours/ns, 45.997 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 | 21.219 | 21.219 | 21.219 | 0.0 | 97.60 Neigh | 0.12024 | 0.12024 | 0.12024 | 0.0 | 0.55 Comm | 0.082136 | 0.082136 | 0.082136 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23565 | 0.23565 | 0.23565 | 0.0 | 1.08 Other | | 0.0839 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141664 ave 141664 max 141664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141664 Ave neighs/atom = 35.416 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.297357354338, Press = 103.111558474048 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 314.63056 -209.74181 0 -47.105716 100.23467 580925.08 7000 314.08952 -194.61768 0 -32.26125 85.275581 634701.89 Loop time of 16.12 on 1 procs for 1000 steps with 4000 atoms Performance: 5.360 ns/day, 4.478 hours/ns, 62.035 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 | 15.671 | 15.671 | 15.671 | 0.0 | 97.21 Neigh | 0.11348 | 0.11348 | 0.11348 | 0.0 | 0.70 Comm | 0.055617 | 0.055617 | 0.055617 | 0.0 | 0.35 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.2326 | 0.2326 | 0.2326 | 0.0 | 1.44 Other | | 0.04751 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4872 ave 4872 max 4872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129226 ave 129226 max 129226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129226 Ave neighs/atom = 32.3065 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.296628182865, Press = 89.7547150165123 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 314.08952 -194.61768 0 -32.26125 85.275581 634701.89 8000 310.38489 -176.72058 0 -16.279118 76.820394 706910.97 Loop time of 12.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 7.008 ns/day, 3.425 hours/ns, 81.113 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.041 | 12.041 | 12.041 | 0.0 | 97.67 Neigh | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.84 Comm | 0.030732 | 0.030732 | 0.030732 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1392 | 0.1392 | 0.1392 | 0.0 | 1.13 Other | | 0.01466 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4687 ave 4687 max 4687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115583 ave 115583 max 115583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115583 Ave neighs/atom = 28.8957 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.167837781333, Press = 90.4209020715996 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 310.38489 -176.72058 0 -16.279118 76.820394 706910.97 9000 309.81007 -160.89189 0 -0.74756052 86.481654 782296.41 Loop time of 10.7688 on 1 procs for 1000 steps with 4000 atoms Performance: 8.023 ns/day, 2.991 hours/ns, 92.861 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 | 10.467 | 10.467 | 10.467 | 0.0 | 97.20 Neigh | 0.084876 | 0.084876 | 0.084876 | 0.0 | 0.79 Comm | 0.055145 | 0.055145 | 0.055145 | 0.0 | 0.51 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13105 | 0.13105 | 0.13105 | 0.0 | 1.22 Other | | 0.03063 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4515 ave 4515 max 4515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105525 ave 105525 max 105525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105525 Ave neighs/atom = 26.3813 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.156871729514, Press = 87.4202192400335 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 309.81007 -160.89189 0 -0.74756052 86.481654 782296.41 10000 315.87176 -144.4624 0 18.815286 87.915806 881145.85 Loop time of 11.5348 on 1 procs for 1000 steps with 4000 atoms Performance: 7.490 ns/day, 3.204 hours/ns, 86.694 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.005 | 11.005 | 11.005 | 0.0 | 95.41 Neigh | 0.14493 | 0.14493 | 0.14493 | 0.0 | 1.26 Comm | 0.04391 | 0.04391 | 0.04391 | 0.0 | 0.38 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.29051 | 0.29051 | 0.29051 | 0.0 | 2.52 Other | | 0.05039 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4319 ave 4319 max 4319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94357 ave 94357 max 94357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94357 Ave neighs/atom = 23.5892 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 313.165972421515, Press = 87.9965663731352 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.87176 -144.4624 0 18.815286 87.915806 881145.85 11000 305.20406 -131.95428 0 25.809151 66.907348 993608.92 Loop time of 9.99133 on 1 procs for 1000 steps with 4000 atoms Performance: 8.647 ns/day, 2.775 hours/ns, 100.087 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5684 | 9.5684 | 9.5684 | 0.0 | 95.77 Neigh | 0.12115 | 0.12115 | 0.12115 | 0.0 | 1.21 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23181 | 0.23181 | 0.23181 | 0.0 | 2.32 Other | | 0.05051 | | | 0.51 Nlocal: 4000 ave 4000ax 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5322 ave 5322 max 5322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162314 ave 162314 max 162314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162314 Ave neighs/atom = 40.5785 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.997064400469, Press = 12.3274069043542 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 255.56806 -249.26677 0 -117.16075 -8.0257453 508238.47 12000 247.65371 -241.35315 0 -113.33814 18.070819 522499.36 Loop time of 16.2694 on 1 procs for 1000 steps with 4000 atoms Performance: 5.311 ns/day, 4.519 hours/ns, 61.465 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.012 | 16.012 | 16.012 | 0.0 | 98.42 Neigh | 0.063408 | 0.063408 | 0.063408 | 0.0 | 0.39 Comm | 0.035623 | 0.035623 | 0.035623 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14319 | 0.14319 | 0.14319 | 0.0 | 0.88 Other | | 0.01542 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5211 ave 5211 max 5211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157530 ave 157530 max 157530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157530 Ave neighs/atom = 39.3825 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.926988213402, Press = 11.6189533938708 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 247.65371 -241.35315 0 -113.33814 18.070819 522499.36 13000 256.49022 -235.89542 0 -103.31272 6.1204983 538045.75 Loop time of 16.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 5.215 ns/day, 4.602 hours/ns, 60.360 timesteps/s 58.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.24 | 16.24 | 16.24 | 0.0 | 98.03 Neigh | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.63 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 0.15 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17096 | 0.17096 | 0.17096 | 0.0 | 1.03 Other | | 0.02757 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5212 ave 5212 max 5212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153047 ave 153047 max 153047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153047 Ave neighs/atom = 38.2617 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.022260648357, Press = 11.1248929260209 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 256.49022 -235.89542 0 -103.31272 6.1204983 538045.75 14000 250.90169 -233.54965 0 -103.85573 40.542195 542406.62 Loop time of 16.2588 on 1 procs for 1000 steps with 4000 atoms Performance: 5.314 ns/day, 4.516 hours/ns, 61.505 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.966 | 15.966 | 15.966 | 0.0 | 98.20 Neigh | 0.046349 | 0.046349 | 0.046349 | 0.0 | 0.29 Comm | 0.03697 | 0.03697 | 0.03697 | 0.0 | 0.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17346 | 0.17346 | 0.17346 | 0.0 | 1.07 Other | | 0.03634 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5142 ave 5142 max 5142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152135 ave 152135 max 152135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152135 Ave neighs/atom = 38.0337 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.867866504174, Press = 10.4488246075705 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 250.90169 -233.54965 0 -103.85573 40.542195 542406.62 15000 255.1558 -229.27094 0 -97.378021 22.633086 557517 Loop time of 13.9568 on 1 procs for 1000 steps with 4000 atoms Performance: 6.191 ns/day, 3.877 hours/ns, 71.650 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 | 13.599 | 13.599 | 13.599 | 0.0 | 97.44 Neigh | 0.062084 | 0.062084 | 0.062084 | 0.0 | 0.44 Comm | 0.077852 | 0.077852 | 0.077852 | 0.0 | 0.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.18363 | 0.18363 | 0.18363 | 0.0 | 1.32 Other | | 0.034 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148616 ave 148616 max 148616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148616 Ave neighs/atom = 37.154 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.852896120301, Press = 9.929946969058 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 255.1558 -229.27094 0 -97.378021 22.633086 557517 16000 249.8151 -227.69189 0 -98.559632 10.708305 564995.41 Loop time of 12.5874 on 1 procs for 1000 steps with 4000 atoms Performance: 6.864 ns/day, 3.496 hours/ns, 79.445 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 | 12.315 | 12.315 | 12.315 | 0.0 | 97.84 Neigh | 0.056107 | 0.056107 | 0.056107 | 0.0 | 0.45 Comm | 0.02384 | 0.02384 | 0.02384 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17562 | 0.17562 | 0.17562 | 0.0 | 1.40 Other | | 0.01677 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5116 ave 5116 max 5116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146709 ave 146709 max 146709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146709 Ave neighs/atom = 36.6773 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 252.860136644939, Press = 9.05259318892653 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 249.8151 -227.69189 0 -98.559632 10.708305 564995.41 17000 255.71974 -218.36044 0 -86.176008 14.050808 589301.18 Loop time of 14.5324 on 1 procs for 1000 steps with 4000 atoms Performance: 5.945 ns/day, 4.037 hours/ns, 68.812 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.232 | 14.232 | 14.232 | 0.0 | 97.93 Neigh | 0.047102 | 0.047102 | 0.047102 | 0.0 | 0.32 Comm | 0.06091 | 0.06091 | 0.06091 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17541 | 0.17541 | 0.17541 | 0.0 | 1.21 Other | | 0.01678 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140926 ave 140926 max 140926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140926 Ave neighs/atom = 35.2315 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.965314740595, Press = 9.30329396386301 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 255.71974 -218.36044 0 -86.176008 14.050808 589301.18 18000 250.44077 -212.27979 0 -82.824124 0.039796837 612421.04 Loop time of 13.5905 on 1 procs for 1000 steps with 4000 atoms Performance: 6.357 ns/day, 3.775 hours/ns, 73.581 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.249 | 13.249 | 13.249 | 0.0 | 97.49 Neigh | 0.064974 | 0.064974 | 0.064974 | 0.0 | 0.48 Comm | 0.04035 | 0.04035 | 0.04035 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21856 | 0.21856 | 0.21856 | 0.0 | 1.61 Other | | 0.01731 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135678 ave 135678 max 135678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135678 Ave neighs/atom = 33.9195 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.950922484186, Press = 9.45013821965341 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 250.44077 -212.27979 0 -82.824124 0.039796837 612421.04 19000 256.54211 -205.30702 0 -72.697499 6.8038924 638985.51 Loop time of 13.7718 on 1 procs for 1000 steps with 4000 atoms Performance: 6.274 ns/day, 3.826 hours/ns, 72.612 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.417 | 13.417 | 13.417 | 0.0 | 97.42 Neigh | 0.082268 | 0.082268 | 0.082268 | 0.0 | 0.60 Comm | 0.026146 | 0.026146 | 0.026146 | 0.0 | 0.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22738 | 0.22738 | 0.22738 | 0.0 | 1.65 Other | | 0.019 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4837 ave 4837 max 4837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130357 ave 130357 max 130357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130357 Ave neighs/atom = 32.5892 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 252.985127421193, Press = 9.62666171627329 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 256.54211 -205.30702 0 -72.697499 6.8038924 638985.51 20000 250.66171 -198.48447 0 -68.914594 27.96337 662141.9 Loop time of 13.8818 on 1 procs for 1000 steps with 4000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.037 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.483 | 13.483 | 13.483 | 0.0 | 97.13 Neigh | 0.075823 | 0.075823 | 0.075823 | 0.0 | 0.55 Comm | 0.042051 | 0.042051 | 0.042051 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.25926 | 0.25926 | 0.25926 | 0.0 | 1.87 Other | | 0.02169 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4784 ave 4784 max 4784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126612 ave 126612 max 126612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126612 Ave neighs/atom = 31.653 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 252.884735610404, Press = 9.7110240723484 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 250.66171 -198.48447 0 -68.914594 27.96337 662141.9 21000 250.08943 -190.12674 0 -60.852686 7.0795614 699879.5 Loop time of 12.8679 on 1 procs for 1000 steps with 4000 atoms Performance: 6.714 ns/day, 3.574 hours/ns, 77.713 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 | 12.41 | 12.41 | 12.41 | 0.0 | 96.44 Neigh | 0.090759 | 0.090759 | 0.090759 | 0.0 | 0.71 Comm | 0.084693 | 0.084693 | 0.084693 | 0.0 | 0.66 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24192 | 0.24192 | 0.24192 | 0.0 | 1.88 Other | | 0.0405 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120513 ave 120513 max 120513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120513 Ave neighs/atom = 30.1283 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 252.855726971099, Press = 10.019066075795 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 250.08943 -190.12674 0 -60.852686 7.0795614 699879.5 22000 254.31529 -182.60407 0 -51.145614 21.205209 737813.42 Loop time of 12.9053 on 1 procs for 1000 steps with 4000 atoms Performance: 6.695 ns/day, 3.585 hours/ns, 77.488 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.45 | 12.45 | 12.45 | 0.0 | 96.47 Neigh | 0.094766 | 0.094766 | 0.094766 | 0.0 | 0.73 Comm | 0.062254 | 0.062254 | 0.062254 | 0.0 | 0.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.25377 | 0.25377 | 0.25377 | 0.0 | 1.97 Other | | 0.04427 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4612 ave 4612 max 4612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115084 ave 115084 max 115084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115084 Ave neighs/atom = 28.771 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 252.931935886814, Press = 10.5337892097482 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 254.31529 -182.60407 0 -51.145614 21.205209 737813.42 23000 252.71437 -174.18784 0 -43.556924 28.806064 786086.98 Loop time of 12.2772 on 1 procs for 1000 steps with 4000 atoms Performance: 7.037 ns/day, 3.410 hours/ns, 81.452 timesteps/s 59.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 95.91 Neigh | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.89 Comm | 0.058074 | 0.058074 | 0.058074 | 0.0 | 0.47 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2907 | 0.2907 | 0.2907 | 0.0 | 2.37 Other | | 0.04393 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108621 ave 108621 max 108621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108621 Ave neighs/atom = 27.1552 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 252.900401292985, Press = 11.1096274328132 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 252.71437 -174.18784 0 -43.556924 28.806064 786086.98 24000 253.58138 -167.72522 0 -36.646136 21.673927 837792.91 Loop time of 11.1236 on 1 procs for 1000 steps with 4000 atoms Performance: 7.767 ns/day, 3.090 hours/ns, 89.899 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.579 | 10.579 | 10.579 | 0.0 | 95.10 Neigh | 0.064365 | 0.064365 | 0.064365 | 0.0 | 0.58 Comm | 0.068652 | 0.068652 | 0.068652 | 0.0 | 0.62 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.31241 | 0.31241 | 0.31241 | 0.0 | 2.81 Other | | 0.09935 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4361 ave 4361 max 4361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102486 ave 102486 max 102486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102486 Ave neighs/atom = 25.6215 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 252.910091811572, Press = 11.5651544187855 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 253.58138 -167.72522 0 -36.646136 21.673927 837792.91 25000 257.95349 -159.0776 0 -25.738518 26.369778 906737.32 Loop time of 9.91308 on 1 procs for 1000 steps with 4000 atoms Performance: 8.716 ns/day, 2.754 hours/ns, 100.877 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 | 9.504 | 9.504 | 9.504 | 0.0 | 95.87 Neigh | 0.095658 | 0.095658 | 0.095658 | 0.0 | 0.96 Comm | 0.040548 | 0.040548 | 0.040548 | 0.0 | 0.41 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.23651 | 0.23651 | 0.23651 | 0.0 | 2.39 Other | | 0.03628 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95634 ave 95634 max 95634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95634 Ave neighs/atom = 23.9085 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 252.928651134739, Press = 12.3381658135164 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 257.95349 -159.0776 0 -25.738518 26.369778 906737.32 26000 250.00608 -152.71373 0 -23.482752 15.423925 972602.38 Loop time of 9.48752 on 1 procs for 1000 steps with 4000 atoms Performance: 9.107 ns/day, 2.635 hours/ns, 105.402 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0867 | 9.0867 | 9.0867 | 0.0 | 95.78 Neigh | 0.073081 | 0.073081 | 0.073081 | 0.0 | 0.77 Comm | 0.035829 | 0.035829 | 0.035829 | 0.0 | 0.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.19604 | 0.19604 | 0.19604 | 0.0 | 2.07 Other | | 0.09584 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89769 ave 89769 max 89769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89769 Ave neighs/atom = 22.4423 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 252.854968357674, Press = 12.7259734203063 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 250.00608 -152.71373 0 -23.482752 15.423925 972602.38 27000 252.49176 -143.00505 0 -12.489204 36.639845 1059442.3 Loop time of 8.2721 on 1 procs for 1000 steps with 4000 atoms Performance: 10.445 ns/day, 2.298 hours/ns, 120.888 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 | 7.8877 | 7.8877 | 7.8877 | 0.0 | 95.35 Neigh | 0.063403 | 0.063403 | 0.063403 | 0.0 | 0.77 Comm | 0.033701 | 0.033701 | 0.033701 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21709 | 0.21709 | 0.21709 | 0.0 | 2.62 Other | | 0.07023 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3987 ave 3987 max 3987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83532 ave 83532 max 83532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83532 Ave neighs/atom = 20.883 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 252.863191403726, Press = 13.4039091953672 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 252.49176 -143.00505 0 -12.489204 36.639845 1059442.3 28000 253.85407 -131.12717 0 0.092868051 36.151186 1176864 Loop time of 9.09616 on 1 procs for 1000 steps with 4000 atoms Performance: 9.499 ns/day, 2.527 hours/ns, 109.937 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6186 | 8.6186 | 8.6186 | 0.0 | 94.75 Neigh | 0.057685 | 0.057685 | 0.057685 | 0.0 | 0.63 Comm | 0.050134 | 0.050134 | 0.050134 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30302 | 0.30302 | 0.30302 | 0.0 | 3.33 Other | | 0.06673 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75785 ave 75785 max 75785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75785 Ave neighs/atom = 18.9462 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 252.88341937195, Press = 14.3377417409459 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.683 | 4.683 | 4.683 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 253.85407 -131.12717 0 0.092868051 36.151186 1176864 29000 249.77488 -124.08098 0 5.0304843 30.234475 1297904.3 Loop time of 9.45146 on 1 procs for 1000 steps with 4000 atoms Performance: 9.141 ns/day, 2.625 hours/ns, 105.804 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9258 | 8.9258 | 8.9258 | 0.0 | 94.44 Neigh | 0.068277 | 0.068277 | 0.068277 | 0.0 | 0.72 Comm | 0.068856 | 0.068856 | 0.068856 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32437 | 0.32437 | 0.32437 | 0.0 | 3.43 Other | | 0.06408 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70152 ave 70152 max 70152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70152 Ave neighs/atom = 17.538 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 252.880047371813, Press = 14.9328380834395 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.688 | 4.688 | 4.688 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 249.77488 -124.08098 0 5.0304843 30.234475 1297904.3 30000 252.16566 -113.25562 0 17.091666 30.96956 1461645.8 Loop time of 9.57657 on 1 procs for 1000 steps with 4000 atoms Performance: 9.022 ns/day, 2.660 hours/ns, 104.421 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9396 | 8.9396 | 8.9396 | 0.0 | 93.35 Neigh | 0.085703 | 0.085703 | 0.085703 | 0.0 | 0.89 Comm | 0.12383 | 0.12383 | 0.12383 | 0.0 | 1.29 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.38748 | 0.38748 | 0.38748 | 0.0 | 4.05 Other | | 0.03996 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3505 ave 3505 max 3505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63134 ave 63134 max 63134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63134 Ave neighs/atom = 15.7835 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.872475284923, Press = 15.7705546983942 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.688 | 4.688 | 4.688 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 252.16566 -113.25562 0 17.091666 30.96956 1461645.8 31000 250.98456 -103.89171 0 25.845048 33.617764 1644273 Loop time of 6.32116 on 1 procs for 1000 steps with 4000 atoms Performance: 13.668 ns/day, 1.756 hours/ns, 158.199 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8728 | 5.8728 | 5.8728 | 0.0 | 92.91 Neigh | 0.073345 | 0.073345 | 0.073345 | 0.0 | 1.16 Comm | 0.048936 | 0.048936 | 0.048936 | 0.0 | 0.77 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27925 | 0.27925 | 0.27925 | 0.0 | 4.42 Other | | 0.04673 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365 ave 3365 max 3365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56904 ave 56904 max 56904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56904 Ave neighs/atom = 14.226 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.858403066602, Press = 16.4135308648741 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.695 | 4.695 | 4.695 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 250.98456 -103.89171 0 25.845048 33.617764 1644273 32000 251.91344 -95.157522 0 35.05939 33.902073 1864127 Loop time of 5.56163 on 1 procs for 1000 steps with 4000 atoms Performance: 15.535 ns/day, 1.545 hours/ns, 179.803 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2136 | 5.2136 | 5.2136 | 0.0 | 93.74 Neigh | 0.10495 | 0.10495 | 0.10495 | 0.0 | 1.89 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18977 | 0.18977 | 0.18977 | 0.0 | 3.41 Other | | 0.02923 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51521 ave 51521 max 51521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51521 Ave neighs/atom = 12.8803 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 252.864266532597, Press = 17.0085122375898 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.702 | 4.702 | 4.702 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 251.91344 -95.157522 0 35.05939 33.902073 1864127 33000 255.69189 -86.428648 0 45.741383 33.462325 2133614.4 Loop time of 4.6683 on 1 procs for 1000 steps with 4000 atoms Performance: 18.508 ns/day, 1.297 hours/ns, 214.211 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 | 4.3531 | 4.3531 | 4.3531 | 0.0 | 93.25 Neigh | 0.084786 | 0.084786 | 0.084786 | 0.0 | 1.82 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18292 | 0.18292 | 0.18292 | 0.0 | 3.92 Other | | 0.02621 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3019 ave 3019 max 3019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46086 ave 46086 max 46086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46086 Ave neighs/atom = 11.5215 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 252.854752794154, Press = 17.5786045143829 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.709 | 4.709 | 4.709 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 255.69189 -86.428648 0 45.741383 33.462325 2133614.4 34000 255.04038 -78.52009 0 53.313169 32.867162 2451268.2 Loop time of 3.85335 on 1 procs for 1000 steps with 4000 atoms Performance: 22.422 ns/day, 1.070 hours/ns, 259.514 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5854 | 3.5854 | 3.5854 | 0.0 | 93.05 Neigh | 0.052642 | 0.052642 | 0.052642 | 0.0 | 1.37 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17376 | 0.17376 | 0.17376 | 0.0 | 4.51 Other | | 0.02331 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2809 ave 2809 max 2809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40735 ave 40735 max 40735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40735 Ave neighs/atom = 10.1837 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 252.868167025237, Press = 18.0415677337041 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.717 | 4.717 | 4.717 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 255.04038 -78.52009 0 53.313169 32.867162 2451268.2 35000 255.60091 -70.074065 0 62.04894 28.050665 2843061.6 Loop time of 3.65245 on 1 procs for 1000 steps with 4000 atoms Performance: 23.655 ns/day, 1.015 hours/ns, 273.789 timesteps/s 75.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3442 | 3.3442 | 3.3442 | 0.0 | 91.56 Neigh | 0.04994 | 0.04994 | 0.04994 | 0.0 | 1.37 Comm | 0.041399 | 0.041399 | 0.041399 | 0.0 | 1.13 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.18984 | 0.18984 | 0.18984 | 0.0 | 5.20 Other | | 0.02706 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2687 ave 2687 max 2687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35674 ave 35674 max 35674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35674 Ave neighs/atom = 8.9185 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 252.866512433186, Press = 18.4608788376235 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.726 | 4.726 | 4.726 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 255.60091 -70.074065 0 62.04894 28.050665 2843061.6 36000 254.30408 -62.282456 0 69.170203 27.104299 3292474.1 Loop time of 2.92357 on 1 procs for 1000 steps with 4000 atoms Performance: 29.553 ns/day, 0.812 hours/ns, 342.047 timesteps/s 83.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6482 | 2.6482 | 2.6482 | 0.0 | 90.58 Neigh | 0.058819 | 0.058819 | 0.058819 | 0.0 | 2.01 Comm | 0.01819 | 0.01819 | 0.01819 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14942 | 0.14942 | 0.14942 | 0.0 | 5.11 Other | | 0.04894 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2590 ave 2590 max 2590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31107 ave 31107 max 31107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31107 Ave neighs/atom = 7.77675 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.869346788879, Press = 18.7315707044054 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.735 | 4.735 | 4.735 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 254.30408 -62.282456 0 69.170203 27.104299 3292474.1 37000 251.96931 -54.833966 0 75.411821 22.425539 3845819.9 Loop time of 2.81209 on 1 procs for 1000 steps with 4000 atoms Performance: 30.724 ns/day, 0.781 hours/ns, 355.607 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 | 2.5636 | 2.5636 | 2.5636 | 0.0 | 91.16 Neigh | 0.049913 | 0.049913 | 0.049913 | 0.0 | 1.77 Comm | 0.015669 | 0.015669 | 0.015669 | 0.0 | 0.56 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14495 | 0.14495 | 0.14495 | 0.0 | 5.15 Other | | 0.03795 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2450 ave 2450 max 2450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26879 ave 26879 max 26879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26879 Ave neighs/atom = 6.71975 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 252.882160057232, Press = 18.9530759016062 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.745 | 4.745 | 4.745 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 251.96931 -54.833966 0 75.411821 22.425539 3845819.9 38000 251.25986 -48.724473 0 81.154592 21.324754 4473982 Loop time of 3.18502 on 1 procs for 1000 steps with 4000 atoms Performance: 27.127 ns/day, 0.885 hours/ns, 313.970 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8824 | 2.8824 | 2.8824 | 0.0 | 90.50 Neigh | 0.060284 | 0.060284 | 0.060284 | 0.0 | 1.89 Comm | 0.032881 | 0.032881 | 0.032881 | 0.0 | 1.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16902 | 0.16902 | 0.16902 | 0.0 | 5.31 Other | | 0.04045 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2340 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23717 ave 23717 max 23717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23717 Ave neighs/atom = 5.92925 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 252.891978008608, Press = 19.0386900611924 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.756 | 4.756 | 4.756 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 251.25986 -48.724473 0 81.154592 21.324754 4473982 39000 253.38806 -43.818938 0 87.160216 18.977115 5234888.7 Loop time of 3.04624 on 1 procs for 1000 steps with 4000 atoms Performance: 28.363 ns/day, 0.846 hours/ns, 328.273 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6936 | 2.6936 | 2.6936 | 0.0 | 88.42 Neigh | 0.063707 | 0.063707 | 0.063707 | 0.0 | 2.09 Comm | 0.029812 | 0.029812 | 0.029812 | 0.0 | 0.98 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2209 | 0.2209 | 0.2209 | 0.0 | 7.25 Other | | 0.03822 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2251 ave 2251 max 2251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20701 ave 20701 max 20701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20701 Ave neighs/atom = 5.17525 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 252.92702443334, Press = 19.0738969488211 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.779 | 4.779 | 4.779 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 253.38806 -43.818938 0 87.160216 18.977115 5234888.7 40000 248.10817 -38.584454 0 89.665466 16.16842 6132396.9 Loop time of 3.12092 on 1 procs for 1000 steps with 4000 atoms Performance: 27.684 ns/day, 0.867 hours/ns, 320.418 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7609 | 2.7609 | 2.7609 | 0.0 | 88.46 Neigh | 0.078582 | 0.078582 | 0.078582 | 0.0 | 2.52 Comm | 0.01562 | 0.01562 | 0.01562 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22694 | 0.22694 | 0.22694 | 0.0 | 7.27 Other | | 0.03883 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2151 ave 2151 max 2151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17849 ave 17849 max 17849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17849 Ave neighs/atom = 4.46225 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.919978546537, Press = 19.0394644815959 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.792 | 4.792 | 4.792 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 248.10817 -38.584454 0 89.665466 16.16842 6132396.9 41000 253.48297 -33.534359 0 97.493855 15.000685 7196870.8 Loop time of 2.19727 on 1 procs for 1000 steps with 4000 atoms Performance: 39.322 ns/day, 0.610 hours/ns, 455.111 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 | 1.8937 | 1.8937 | 1.8937 | 0.0 | 86.18 Neigh | 0.054018 | 0.054018 | 0.054018 | 0.0 | 2.46 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 0.60 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.20437 | 0.20437 | 0.20437 | 0.0 | 9.30 Other | | 0.0321 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2050 ave 2050 max 2050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15401 ave 15401 max 15401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15401 Ave neighs/atom = 3.85025 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.912120176616, Press = 18.9504951647137 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.82 | 4.82 | 4.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 253.48297 -33.534359 0 97.493855 15.000685 7196870.8 42000 254.89977 -28.676295 0 103.08428 13.449945 8461152 Loop time of 2.84802 on 1 procs for 1000 steps with 4000 atoms Performance: 30.337 ns/day, 0.791 hours/ns, 351.121 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 | 2.4056 | 2.4056 | 2.4056 | 0.0 | 84.46 Neigh | 0.08923 | 0.08923 | 0.08923 | 0.0 | 3.13 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 0.44 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.29279 | 0.29279 | 0.29279 | 0.0 | 10.28 Other | | 0.04791 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1929 ave 1929 max 1929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13326 ave 13326 max 13326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13326 Ave neighs/atom = 3.3315 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.918760181936, Press = 18.8164281812995 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.835 | 4.835 | 4.835 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 254.89977 -28.676295 0 103.08428 13.449945 8461152 43000 253.18956 -26.008986 0 104.86757 11.230854 9970323.4 Loop time of 1.78893 on 1 procs for 1000 steps with 4000 atoms Performance: 48.297 ns/day, 0.497 hours/ns, 558.992 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 | 1.503 | 1.503 | 1.503 | 0.0 | 84.02 Neigh | 0.056196 | 0.056196 | 0.056196 | 0.0 | 3.14 Comm | 0.011446 | 0.011446 | 0.011446 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18637 | 0.18637 | 0.18637 | 0.0 | 10.42 Other | | 0.03191 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1827 ave 1827 max 1827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11522 ave 11522 max 11522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11522 Ave neighs/atom = 2.8805 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.915803356187, Press = 18.64544003587 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.868 | 4.868 | 4.868 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 253.18956 -26.008986 0 104.86757 11.230854 9970323.4 44000 253.96972 -22.725251 0 108.55457 10.241112 11757592 Loop time of 1.19487 on 1 procs for 1000 steps with 4000 atoms Performance: 72.309 ns/day, 0.332 hours/ns, 836.910 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97914 | 0.97914 | 0.97914 | 0.0 | 81.95 Neigh | 0.039847 | 0.039847 | 0.039847 | 0.0 | 3.33 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 0.84 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13339 | 0.13339 | 0.13339 | 0.0 | 11.16 Other | | 0.0324 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9752 ave 9752 max 9752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9752 Ave neighs/atom = 2.438 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.925095149213, Press = 18.4429154247011 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.905 | 4.905 | 4.905 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 253.96972 -22.725251 0 108.55457 10.241112 11757592 45000 254.56159 -20.303715 0 111.28205 8.8005426 13884824 Loop time of 1.03716 on 1 procs for 1000 steps with 4000 atoms Performance: 83.305 ns/day, 0.288 hours/ns, 964.174 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85486 | 0.85486 | 0.85486 | 0.0 | 82.42 Neigh | 0.038971 | 0.038971 | 0.038971 | 0.0 | 3.76 Comm | 0.0099711 | 0.0099711 | 0.0099711 | 0.0 | 0.96 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11713 | 0.11713 | 0.11713 | 0.0 | 11.29 Other | | 0.01619 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665 ave 1665 max 1665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8303 ave 8303 max 8303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8303 Ave neighs/atom = 2.07575 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.933290826438, Press = 18.216018700321 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 254.56159 -20.303715 0 111.28205 8.8005426 13884824 46000 253.05668 -17.234798 0 113.57306 7.2700449 16402683 Loop time of 1.45946 on 1 procs for 1000 steps with 4000 atoms Performance: 59.200 ns/day, 0.405 hours/ns, 685.186 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.202 | 1.202 | 1.202 | 0.0 | 82.36 Neigh | 0.049459 | 0.049459 | 0.049459 | 0.0 | 3.39 Comm | 0.0096037 | 0.0096037 | 0.0096037 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18231 | 0.18231 | 0.18231 | 0.0 | 12.49 Other | | 0.01606 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1584 ave 1584 max 1584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7078 Ave neighs/atom = 1.7695 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.945202335159, Press = 17.9688386163831 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.99 | 4.99 | 4.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 253.05668 -17.234798 0 113.57306 7.2700449 16402683 47000 249.02173 -14.839168 0 113.88298 6.3162399 19398282 Loop time of 1.70132 on 1 procs for 1000 steps with 4000 atoms Performance: 50.784 ns/day, 0.473 hours/ns, 587.778 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 | 1.2801 | 1.2801 | 1.2801 | 0.0 | 75.24 Neigh | 0.098715 | 0.098715 | 0.098715 | 0.0 | 5.80 Comm | 0.0095267 | 0.0095267 | 0.0095267 | 0.0 | 0.56 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25194 | 0.25194 | 0.25194 | 0.0 | 14.81 Other | | 0.06101 | | | 3.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1500 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6017 ave 6017 max 6017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6017 Ave neighs/atom = 1.50425 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.934243396807, Press = 17.7074194651227 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.038 | 5.038 | 5.038 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 249.02173 -14.839168 0 113.88298 6.3162399 19398282 48000 252.51177 -12.904731 0 117.62146 5.5164828 22895141 Loop time of 1.17518 on 1 procs for 1000 steps with 4000 atoms Performance: 73.520 ns/day, 0.326 hours/ns, 850.931 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89344 | 0.89344 | 0.89344 | 0.0 | 76.03 Neigh | 0.071897 | 0.071897 | 0.071897 | 0.0 | 6.12 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 0.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17906 | 0.17906 | 0.17906 | 0.0 | 15.24 Other | | 0.01929 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5094 ave 5094 max 5094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5094 Ave neighs/atom = 1.2735 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.921520451389, Press = 17.4328057941401 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 252.51177 -12.904731 0 117.62146 5.5164828 22895141 49000 253.13041 -11.740431 0 119.10554 4.7918805 27060662 Loop time of 1.03985 on 1 procs for 1000 steps with 4000 atoms Performance: 83.089 ns/day, 0.289 hours/ns, 961.679 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74604 | 0.74604 | 0.74604 | 0.0 | 71.75 Neigh | 0.066299 | 0.066299 | 0.066299 | 0.0 | 6.38 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 0.98 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17334 | 0.17334 | 0.17334 | 0.0 | 16.67 Other | | 0.04393 | | | 4.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4296 ave 4296 max 4296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4296 Ave neighs/atom = 1.074 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.926466900518, Press = 17.152871100521 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.178 | 5.178 | 5.178 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 253.13041 -11.740431 0 119.10554 4.7918805 27060662 50000 251.75311 -10.391613 0 119.74242 3.9770607 32016656 Loop time of 0.84857 on 1 procs for 1000 steps with 4000 atoms Performance: 101.818 ns/day, 0.236 hours/ns, 1178.453 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60858 | 0.60858 | 0.60858 | 0.0 | 71.72 Neigh | 0.071675 | 0.071675 | 0.071675 | 0.0 | 8.45 Comm | 0.0093961 | 0.0093961 | 0.0093961 | 0.0 | 1.11 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14008 | 0.14008 | 0.14008 | 0.0 | 16.51 Other | | 0.0188 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3676 Ave neighs/atom = 0.919 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.933079928883, Press = 16.8700009674692 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.277 | 5.277 | 5.277 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 251.75311 -10.391613 0 119.74242 3.9770607 32016656 51000 255.0411 -9.2021796 0 122.63145 3.5043811 37830421 Loop time of 0.986281 on 1 procs for 1000 steps with 4000 atoms Performance: 87.602 ns/day, 0.274 hours/ns, 1013.910 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72717 | 0.72717 | 0.72717 | 0.0 | 73.73 Neigh | 0.050061 | 0.050061 | 0.050061 | 0.0 | 5.08 Comm | 0.0088446 | 0.0088446 | 0.0088446 | 0.0 | 0.90 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16972 | 0.16972 | 0.16972 | 0.0 | 17.21 Other | | 0.03046 | | | 3.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3116 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3116 Ave neighs/atom = 0.779 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.939584005505, Press = 16.5845432728701 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 255.0411 -9.2021796 0 122.63145 3.5043811 37830421 52000 256.47761 -8.1099978 0 124.46618 2.9402501 44743660 Loop time of 1.13082 on 1 procs for 1000 steps with 4000 atoms Performance: 76.405 ns/day, 0.314 hours/ns, 884.312 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76756 | 0.76756 | 0.76756 | 0.0 | 67.88 Neigh | 0.091631 | 0.091631 | 0.091631 | 0.0 | 8.10 Comm | 0.0074313 | 0.0074313 | 0.0074313 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2524 | 0.2524 | 0.2524 | 0.0 | 22.32 Other | | 0.01177 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1093 ave 1093 max 1093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2686 ave 2686 max 2686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2686 Ave neighs/atom = 0.6715 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 252.941240178004, Press = 16.3003057852067 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.551 | 5.551 | 5.551 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 256.47761 -8.1099978 0 124.46618 2.9402501 44743660 53000 250.64204 -6.7713671 0 122.78834 2.5160584 52857076 Loop time of 0.833877 on 1 procs for 1000 steps with 4000 atoms Performance: 103.612 ns/day, 0.232 hours/ns, 1199.218 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57193 | 0.57193 | 0.57193 | 0.0 | 68.59 Neigh | 0.056525 | 0.056525 | 0.056525 | 0.0 | 6.78 Comm | 0.0078983 | 0.0078983 | 0.0078983 | 0.0 | 0.95 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16954 | 0.16954 | 0.16954 | 0.0 | 20.33 Other | | 0.02796 | | | 3.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2274 ave 2274 max 2274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2274 Ave neighs/atom = 0.5685 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.921646665989, Press = 16.0174582679782 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.642 | 5.642 | 5.642 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 250.64204 -6.7713671 0 122.78834 2.5160584 52857076 54000 252.25653 -5.5884155 0 124.80584 2.1431693 62474737 Loop time of 0.543556 on 1 procs for 1000 steps with 4000 atoms Performance: 158.953 ns/day, 0.151 hours/ns, 1839.737 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 | 0.341 | 0.341 | 0.341 | 0.0 | 62.73 Neigh | 0.060359 | 0.060359 | 0.060359 | 0.0 | 11.10 Comm | 0.0074999 | 0.0074999 | 0.0074999 | 0.0 | 1.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 22.31 Other | | 0.01343 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 955 ave 955 max 955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1957 ave 1957 max 1957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1957 Ave neighs/atom = 0.48925 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.920757873055, Press = 15.7384082729789 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.789 | 5.789 | 5.789 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 252.25653 -5.5884155 0 124.80584 2.1431693 62474737 55000 253.7806 -4.7642691 0 126.4178 1.827901 73812673 Loop time of 0.6682 on 1 procs for 1000 steps with 4000 atoms Performance: 129.303 ns/day, 0.186 hours/ns, 1496.558 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 | 0.37777 | 0.37777 | 0.37777 | 0.0 | 56.54 Neigh | 0.083539 | 0.083539 | 0.083539 | 0.0 | 12.50 Comm | 0.0070255 | 0.0070255 | 0.0070255 | 0.0 | 1.05 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18709 | 0.18709 | 0.18709 | 0.0 | 28.00 Other | | 0.01276 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1653 ave 1653 max 1653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1653 Ave neighs/atom = 0.41325 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.924321944327, Press = 15.4635267569975 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.066 | 6.066 | 6.066 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 253.7806 -4.7642691 0 126.4178 1.827901 73812673 56000 254.44152 -4.0285179 0 127.49518 1.5679704 87213172 Loop time of 0.635396 on 1 procs for 1000 steps with 4000 atoms Performance: 135.978 ns/day, 0.176 hours/ns, 1573.822 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38981 | 0.38981 | 0.38981 | 0.0 | 61.35 Neigh | 0.092634 | 0.092634 | 0.092634 | 0.0 | 14.58 Comm | 0.0065081 | 0.0065081 | 0.0065081 | 0.0 | 1.02 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13546 | 0.13546 | 0.13546 | 0.0 | 21.32 Other | | 0.01097 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1409 ave 1409 max 1409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1409 Ave neighs/atom = 0.35225 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 252.928849766525, Press = 15.1937799652527 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.251 | 6.251 | 6.251 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 254.44152 -4.0285179 0 127.49518 1.5679704 87213172 57000 252.84418 -3.7506378 0 126.94738 1.3163258 1.0308763e+08 Loop time of 0.659973 on 1 procs for 1000 steps with 4000 atoms Performance: 130.914 ns/day, 0.183 hours/ns, 1515.214 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 | 0.3775 | 0.3775 | 0.3775 | 0.0 | 57.20 Neigh | 0.076346 | 0.076346 | 0.076346 | 0.0 | 11.57 Comm | 0.0063255 | 0.0063255 | 0.0063255 | 0.0 | 0.96 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18886 | 0.18886 | 0.18886 | 0.0 | 28.62 Other | | 0.01092 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 803 ave 803 max 803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1179 Ave neighs/atom = 0.29475 Neighbor list builds = 45 Dangerous builds = 0 flag: Temp = 252.940870469869, Press = 14.929724087355 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.523 | 6.523 | 6.523 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 252.84418 -3.7506378 0 126.94738 1.3163258 1.0308763e+08 58000 249.81195 -3.2495106 0 125.88112 1.1156626 1.2179032e+08 Loop time of 1.00026 on 1 procs for 1000 steps with 4000 atoms Performance: 86.378 ns/day, 0.278 hours/ns, 999.744 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 | 0.52588 | 0.52588 | 0.52588 | 0.0 | 52.57 Neigh | 0.16002 | 0.16002 | 0.16002 | 0.0 | 16.00 Comm | 0.019923 | 0.019923 | 0.019923 | 0.0 | 1.99 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26437 | 0.26437 | 0.26437 | 0.0 | 26.43 Other | | 0.03003 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 755 ave 755 max 755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1017 Ave neighs/atom = 0.25425 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 252.949366525467, Press = 14.6715101430251 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.823 | 6.823 | 6.823 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 249.81195 -3.2495106 0 125.88112 1.1156626 1.2179032e+08 59000 252.39062 -2.8248644 0 127.6387 0.94595098 1.4377388e+08 Loop time of 0.883289 on 1 procs for 1000 steps with 4000 atoms Performance: 97.816 ns/day, 0.245 hours/ns, 1132.132 timesteps/s 54.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42575 | 0.42575 | 0.42575 | 0.0 | 48.20 Neigh | 0.2135 | 0.2135 | 0.2135 | 0.0 | 24.17 Comm | 0.0071423 | 0.0071423 | 0.0071423 | 0.0 | 0.81 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21852 | 0.21852 | 0.21852 | 0.0 | 24.74 Other | | 0.01836 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 721 ave 721 max 721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 844 ave 844 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 844 Ave neighs/atom = 0.211 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 252.954771367541, Press = 14.4193955532365 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.154 | 7.154 | 7.154 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 252.39062 -2.8248644 0 127.6387 0.94595098 1.4377388e+08 60000 253.91148 -2.4490576 0 128.80066 0.8127515 1.6963018e+08 Loop time of 0.92045 on 1 procs for 1000 steps with 4000 atoms Performance: 93.867 ns/day, 0.256 hours/ns, 1086.425 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 | 0.4193 | 0.4193 | 0.4193 | 0.0 | 45.55 Neigh | 0.18606 | 0.18606 | 0.18606 | 0.0 | 20.21 Comm | 0.03012 | 0.03012 | 0.03012 | 0.0 | 3.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27444 | 0.27444 | 0.27444 | 0.0 | 29.82 Other | | 0.0105 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714 Ave neighs/atom = 0.1785 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 252.944420688587, Press = 14.1735746475563 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.612 | 7.612 | 7.612 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 253.91148 -2.4490576 0 128.80066 0.8127515 1.6963018e+08 61000 249.14443 -2.2118961 0 126.57368 0.67250578 2.0023298e+08 Loop time of 0.531388 on 1 procs for 1000 steps with 4000 atoms Performance: 162.593 ns/day, 0.148 hours/ns, 1881.864 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24107 | 0.24107 | 0.24107 | 0.0 | 45.37 Neigh | 0.12004 | 0.12004 | 0.12004 | 0.0 | 22.59 Comm | 0.0065079 | 0.0065079 | 0.0065079 | 0.0 | 1.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.14092 | 0.14092 | 0.14092 | 0.0 | 26.52 Other | | 0.02281 | | | 4.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 633 ave 633 max 633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598 Ave neighs/atom = 0.1495 Neighbor list builds = 54 Dangerous builds = 0 flag: Temp = 252.954001543382, Press = 13.9342610101133 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.124 | 8.124 | 8.124 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 249.14443 -2.2118961 0 126.57368 0.67250578 2.0023298e+08 62000 248.08474 -1.8924923 0 126.34532 0.57469706 2.3604269e+08 Loop time of 0.71358 on 1 procs for 1000 steps with 4000 atoms Performance: 121.080 ns/day, 0.198 hours/ns, 1401.384 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28568 | 0.28568 | 0.28568 | 0.0 | 40.04 Neigh | 0.23728 | 0.23728 | 0.23728 | 0.0 | 33.25 Comm | 0.007437 | 0.007437 | 0.007437 | 0.0 | 1.04 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15429 | 0.15429 | 0.15429 | 0.0 | 21.62 Other | | 0.02887 | | | 4.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521 Ave neighs/atom = 0.13025 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 252.947750586486, Press = 13.7012764425436 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.69 | 8.69 | 8.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 248.08474 -1.8924923 0 126.34532 0.57469706 2.3604269e+08 63000 252.30006 -1.6640372 0 128.75272 0.49585726 2.7823716e+08 Loop time of 1.02971 on 1 procs for 1000 steps with 4000 atoms Performance: 83.907 ns/day, 0.286 hours/ns, 971.151 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 | 0.35328 | 0.35328 | 0.35328 | 0.0 | 34.31 Neigh | 0.39145 | 0.39145 | 0.39145 | 0.0 | 38.02 Comm | 0.0059471 | 0.0059471 | 0.0059471 | 0.0 | 0.58 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.26712 | 0.26712 | 0.26712 | 0.0 | 25.94 Other | | 0.01189 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 553 ave 553 max 553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454 Ave neighs/atom = 0.1135 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 252.951554906216, Press = 13.4747170145887 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.447 | 9.447 | 9.447 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 252.30006 -1.6640372 0 128.75272 0.49585726 2.7823716e+08 64000 249.45669 -1.49568 0 127.45131 0.41541906 3.2800525e+08 Loop time of 1.05741 on 1 procs for 1000 steps with 4000 atoms Performance: 81.709 ns/day, 0.294 hours/ns, 945.703 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 | 0.36984 | 0.36984 | 0.36984 | 0.0 | 34.98 Neigh | 0.39241 | 0.39241 | 0.39241 | 0.0 | 37.11 Comm | 0.006249 | 0.006249 | 0.006249 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26208 | 0.26208 | 0.26208 | 0.0 | 24.79 Other | | 0.0268 | | | 2.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384 Ave neighs/atom = 0.096 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 252.959961090893, Press = 13.2544804384675 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.15 | 10.15 | 10.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 249.45669 -1.49568 0 127.45131 0.41541906 3.2800525e+08 65000 253.441 -1.2352402 0 129.77128 0.35720388 3.8634083e+08 Loop time of 1.05574 on 1 procs for 1000 steps with 4000 atoms Performance: 81.838 ns/day, 0.293 hours/ns, 947.199 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31127 | 0.31127 | 0.31127 | 0.0 | 29.48 Neigh | 0.49768 | 0.49768 | 0.49768 | 0.0 | 47.14 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 2.10 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.19927 | 0.19927 | 0.19927 | 0.0 | 18.87 Other | | 0.02538 | | | 2.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327 ave 327 max 327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327 Ave neighs/atom = 0.08175 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 252.96533599811, Press = 13.0404046800006 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.07 | 11.07 | 11.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 253.441 -1.2352402 0 129.77128 0.35720388 3.8634083e+08 66000 252.58454 -1.0990764 0 129.46473 0.3037284 4.5474413e+08 Loop time of 1.21639 on 1 procs for 1000 steps with 4000 atoms Performance: 71.030 ns/day, 0.338 hours/ns, 822.103 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 | 0.27826 | 0.27826 | 0.27826 | 0.0 | 22.88 Neigh | 0.65642 | 0.65642 | 0.65642 | 0.0 | 53.96 Comm | 0.0060797 | 0.0060797 | 0.0060797 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26357 | 0.26357 | 0.26357 | 0.0 | 21.67 Other | | 0.01205 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 483 ave 483 max 483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 277 ave 277 max 277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277 Ave neighs/atom = 0.06925 Neighbor list builds = 68 Dangerous builds = 0 flag: Temp = 252.945518281765, Press = 12.8323616242571 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.27 | 12.27 | 12.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 252.58454 -1.0990764 0 129.46473 0.3037284 4.5474413e+08 67000 252.94641 -0.89150707 0 129.85936 0.25858782 5.3502974e+08 Loop time of 0.99103 on 1 procs for 1000 steps with 4000 atoms Performance: 87.182 ns/day, 0.275 hours/ns, 1009.051 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 | 0.29822 | 0.29822 | 0.29822 | 0.0 | 30.09 Neigh | 0.51547 | 0.51547 | 0.51547 | 0.0 | 52.01 Comm | 0.0057421 | 0.0057421 | 0.0057421 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16021 | 0.16021 | 0.16021 | 0.0 | 16.17 Other | | 0.01136 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 442 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238 Ave neighs/atom = 0.0595 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 252.930636355007, Press = 12.6302278054303 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.42 | 13.42 | 13.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 252.94641 -0.89150707 0 129.85936 0.25858782 5.3502974e+08 68000 252.46223 -0.77675336 0 129.72383 0.21930209 6.2970605e+08 Loop time of 1.28271 on 1 procs for 1000 steps with 4000 atoms Performance: 67.358 ns/day, 0.356 hours/ns, 779.602 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 | 0.39403 | 0.39403 | 0.39403 | 0.0 | 30.72 Neigh | 0.68611 | 0.68611 | 0.68611 | 0.0 | 53.49 Comm | 0.005688 | 0.005688 | 0.005688 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18726 | 0.18726 | 0.18726 | 0.0 | 14.60 Other | | 0.00959 | | | 0.75 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: 201 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201 Ave neighs/atom = 0.05025 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.939428079012, Press = 12.4338634533969 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.89 | 14.89 | 14.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 252.46223 -0.77675336 0 129.72383 0.21930209 6.2970605e+08 69000 253.27538 -0.66666309 0 130.25425 0.18860398 7.4033568e+08 Loop time of 1.40361 on 1 procs for 1000 steps with 4000 atoms Performance: 61.556 ns/day, 0.390 hours/ns, 712.450 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 | 0.28472 | 0.28472 | 0.28472 | 0.0 | 20.29 Neigh | 0.8082 | 0.8082 | 0.8082 | 0.0 | 57.58 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 1.51 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.2801 | 0.2801 | 0.2801 | 0.0 | 19.96 Other | | 0.009393 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 389 ave 389 max 389 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 = 79 Dangerous builds = 0 flag: Temp = 252.924262730592, Press = 12.2430452988575 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.76 | 16.76 | 16.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 253.27538 -0.66666309 0 130.25425 0.18860398 7.4033568e+08 70000 256.37789 -0.61064628 0 131.91399 0.16188783 8.7058215e+08 Loop time of 1.55082 on 1 procs for 1000 steps with 4000 atoms Performance: 55.713 ns/day, 0.431 hours/ns, 644.822 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 | 0.2762 | 0.2762 | 0.2762 | 0.0 | 17.81 Neigh | 1.0274 | 1.0274 | 1.0274 | 0.0 | 66.25 Comm | 0.0056729 | 0.0056729 | 0.0056729 | 0.0 | 0.37 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23268 | 0.23268 | 0.23268 | 0.0 | 15.00 Other | | 0.008885 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 362 ave 362 max 362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153 ave 153 max 153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153 Ave neighs/atom = 0.03825 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 252.919037356245, Press = 12.0576421610416 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.12 | 19.12 | 19.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 256.37789 -0.61064628 0 131.91399 0.16188783 8.7058215e+08 71000 254.49586 -0.46763746 0 131.08415 0.136506 1.0233681e+09 Loop time of 1.42877 on 1 procs for 1000 steps with 4000 atoms Performance: 60.472 ns/day, 0.397 hours/ns, 699.904 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 | 0.1993 | 0.1993 | 0.1993 | 0.0 | 13.95 Neigh | 1.0312 | 1.0312 | 1.0312 | 0.0 | 72.17 Comm | 0.0058196 | 0.0058196 | 0.0058196 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18265 | 0.18265 | 0.18265 | 0.0 | 12.78 Other | | 0.009794 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 347 ave 347 max 347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130 Ave neighs/atom = 0.0325 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 252.925693769047, Press = 11.8774572158103 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.16 | 21.16 | 21.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 254.49586 -0.46763746 0 131.08415 0.136506 1.0233681e+09 72000 248.12501 -0.41421464 0 127.84441 0.11350398 1.2013931e+09 Loop time of 1.35871 on 1 procs for 1000 steps with 4000 atoms Performance: 63.590 ns/day, 0.377 hours/ns, 735.992 timesteps/s 71.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27102 | 0.27102 | 0.27102 | 0.0 | 19.95 Neigh | 0.90959 | 0.90959 | 0.90959 | 0.0 | 66.95 Comm | 0.005553 | 0.005553 | 0.005553 | 0.0 | 0.41 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 12.01 Other | | 0.00937 | | | 0.69 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: 110 ave 110 max 110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110 Ave neighs/atom = 0.0275 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.898510992689, Press = 11.70230166039 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.05 | 24.05 | 24.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 248.12501 -0.41421464 0 127.84441 0.11350398 1.2013931e+09 73000 253.10027 -0.36844378 0 130.46195 0.09892404 1.4107729e+09 Loop time of 2.17898 on 1 procs for 1000 steps with 4000 atoms Performance: 39.652 ns/day, 0.605 hours/ns, 458.930 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 | 0.30226 | 0.30226 | 0.30226 | 0.0 | 13.87 Neigh | 1.5734 | 1.5734 | 1.5734 | 0.0 | 72.21 Comm | 0.006124 | 0.006124 | 0.006124 | 0.0 | 0.28 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.28951 | 0.28951 | 0.28951 | 0.0 | 13.29 Other | | 0.007655 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94 ave 94 max 94 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94 Ave neighs/atom = 0.0235 Neighbor list builds = 98 Dangerous builds = 84 flag: Temp = 252.887572711084, Press = 11.5320277343116 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.26 | 27.26 | 27.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 253.10027 -0.36844378 0 130.46195 0.09892404 1.4107729e+09 74000 253.48643 -0.33474132 0 130.69526 0.084234933 1.6563833e+09 Loop time of 1.69477 on 1 procs for 1000 steps with 4000 atoms Performance: 50.980 ns/day, 0.471 hours/ns, 590.049 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 | 0.17526 | 0.17526 | 0.17526 | 0.0 | 10.34 Neigh | 1.2656 | 1.2656 | 1.2656 | 0.0 | 74.68 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 1.85 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21605 | 0.21605 | 0.21605 | 0.0 | 12.75 Other | | 0.006445 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 301 ave 301 max 301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84 Ave neighs/atom = 0.021 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.884636602465, Press = 11.3664553612272 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 31.22 | 31.22 | 31.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 253.48643 -0.33474132 0 130.69526 0.084234933 1.6563833e+09 75000 255.5457 -0.31322503 0 131.78124 0.072440493 1.9445719e+09 Loop time of 2.61812 on 1 procs for 1000 steps with 4000 atoms Performance: 33.001 ns/day, 0.727 hours/ns, 381.954 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27918 | 0.27918 | 0.27918 | 0.0 | 10.66 Neigh | 1.9912 | 1.9912 | 1.9912 | 0.0 | 76.06 Comm | 0.059761 | 0.059761 | 0.059761 | 0.0 | 2.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.27896 | 0.27896 | 0.27896 | 0.0 | 10.66 Other | | 0.008973 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73 ave 73 max 73 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73 Ave neighs/atom = 0.01825 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.889142164579, Press = 11.2054178212174 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 35.62 | 35.62 | 35.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 255.5457 -0.31322503 0 131.78124 0.072440493 1.9445719e+09 76000 249.90782 -0.259803 0 128.92038 0.060236005 2.2828145e+09 Loop time of 2.08078 on 1 procs for 1000 steps with 4000 atoms Performance: 41.523 ns/day, 0.578 hours/ns, 480.590 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1854 | 0.1854 | 0.1854 | 0.0 | 8.91 Neigh | 1.6276 | 1.6276 | 1.6276 | 0.0 | 78.22 Comm | 0.045738 | 0.045738 | 0.045738 | 0.0 | 2.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1823 | 0.1823 | 0.1823 | 0.0 | 8.76 Other | | 0.03972 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62 Ave neighs/atom = 0.0155 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.89989381272, Press = 11.0487504075197 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 40.48 | 40.48 | 40.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 249.90782 -0.259803 0 128.92038 0.060236005 2.2828145e+09 77000 247.04023 -0.20102133 0 127.49687 0.050783717 2.6762469e+09 Loop time of 2.77346 on 1 procs for 1000 steps with 4000 atoms Performance: 31.152 ns/day, 0.770 hours/ns, 360.560 timesteps/s 57.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26599 | 0.26599 | 0.26599 | 0.0 | 9.59 Neigh | 2.2559 | 2.2559 | 2.2559 | 0.0 | 81.34 Comm | 0.037881 | 0.037881 | 0.037881 | 0.0 | 1.37 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.20569 | 0.20569 | 0.20569 | 0.0 | 7.42 Other | | 0.008012 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 255 ave 255 max 255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60 Ave neighs/atom = 0.015 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.882342418772, Press = 10.8962858207993 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 46.95 | 46.95 | 46.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 247.04023 -0.20102133 0 127.49687 0.050783717 2.6762469e+09 78000 252.96872 -0.1919549 0 130.57044 0.044516796 3.1374828e+09 Loop time of 2.57162 on 1 procs for 1000 steps with 4000 atoms Performance: 33.598 ns/day, 0.714 hours/ns, 388.861 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 | 0.16019 | 0.16019 | 0.16019 | 0.0 | 6.23 Neigh | 2.1453 | 2.1453 | 2.1453 | 0.0 | 83.42 Comm | 0.042372 | 0.042372 | 0.042372 | 0.0 | 1.65 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.21631 | 0.21631 | 0.21631 | 0.0 | 8.41 Other | | 0.007373 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51 Ave neighs/atom = 0.01275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.875747955436, Press = 10.7478826902409 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 54.78 | 54.78 | 54.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 252.96872 -0.1919549 0 130.57044 0.044516796 3.1374828e+09 79000 253.41381 -0.15139813 0 130.84107 0.037928375 3.6789561e+09 Loop time of 2.73097 on 1 procs for 1000 steps with 4000 atoms Performance: 31.637 ns/day, 0.759 hours/ns, 366.171 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20124 | 0.20124 | 0.20124 | 0.0 | 7.37 Neigh | 2.2837 | 2.2837 | 2.2837 | 0.0 | 83.62 Comm | 0.050662 | 0.050662 | 0.050662 | 0.0 | 1.86 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18754 | 0.18754 | 0.18754 | 0.0 | 6.87 Other | | 0.007755 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 225 ave 225 max 225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44 ave 44 max 44 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44 Ave neighs/atom = 0.011 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.878871894554, Press = 10.6033917027078 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 62.13 | 62.13 | 62.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 253.41381 -0.15139813 0 130.84107 0.037928375 3.6789561e+09 80000 256.68245 -0.11303363 0 132.56903 0.032809466 4.3133195e+09 Loop time of 2.43062 on 1 procs for 1000 steps with 4000 atoms Performance: 35.547 ns/day, 0.675 hours/ns, 411.418 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 | 0.17281 | 0.17281 | 0.17281 | 0.0 | 7.11 Neigh | 2.0747 | 2.0747 | 2.0747 | 0.0 | 85.36 Comm | 0.049755 | 0.049755 | 0.049755 | 0.0 | 2.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.11382 | 0.11382 | 0.11382 | 0.0 | 4.68 Other | | 0.01947 | | | 0.80 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: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37 Ave neighs/atom = 0.00925 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.892709830041, Press = 10.4626692768022 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 71.69 | 71.69 | 71.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 256.68245 -0.11303363 0 132.56903 0.032809466 4.3133195e+09 81000 258.61346 -0.11886261 0 133.56136 0.028204607 5.0536111e+09 Loop time of 3.19034 on 1 procs for 1000 steps with 4000 ato | 0.18973 | 0.18973 | 0.0 | 0.65 Neigh | 27.899 | 27.899 | 27.899 | 0.0 | 95.89 Comm | 0.81851 | 0.81851 | 0.81851 | 0.0 | 2.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.57 Other | | 0.0224 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 76 ave 76 max 76 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 = 312.791033359726, Press = 17.3760024905139 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 918.2 | 918.2 | 918.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 313.17646 -0.013080954 0 161.87138 0.002857619 6.0496727e+10 82000 316.49346 -0.025128298 0 163.57392 0.0024773954 7.0520996e+10 Loop time of 37.2425 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.345 hours/ns, 26.851 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 | 0.2333 | 0.2333 | 0.2333 | 0.0 | 0.63 Neigh | 35.824 | 35.824 | 35.824 | 0.0 | 96.19 Comm | 1.0246 | 1.0246 | 1.0246 | 0.0 | 2.75 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.41 Other | | 0.007655 | | | 0.02 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: 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 = 312.796499124321, Press = 17.1506671602365 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1057 | 1057 | 1057 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 316.49346 -0.025128298 0 163.57392 0.0024773954 7.0520996e+10 83000 317.65974 -0.0069188138 0 164.19499 0.0021338287 8.2183149e+10 Loop time of 40.4652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.135 ns/day, 11.240 hours/ns, 24.713 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24672 | 0.24672 | 0.24672 | 0.0 | 0.61 Neigh | 38.917 | 38.917 | 38.917 | 0.0 | 96.17 Comm | 1.1527 | 1.1527 | 1.1527 | 0.0 | 2.85 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13011 | 0.13011 | 0.13011 | 0.0 | 0.32 Other | | 0.01839 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 74 ave 74 max 74 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 312.794302829441, Press = 16.9310974078377 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1231 | 1231 | 1231 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 317.65974 -0.0069188138 0 164.19499 0.0021338287 8.2183149e+10 84000 307.75175 -0.0011922776 0 159.07917 0.0017743576 9.5759456e+10 Loop time of 52.7837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.662 hours/ns, 18.945 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26988 | 0.26988 | 0.26988 | 0.0 | 0.51 Neigh | 50.813 | 50.813 | 50.813 | 0.0 | 96.27 Comm | 1.5443 | 1.5443 | 1.5443 | 0.0 | 2.93 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.28 Other | | 0.008112 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 71 ave 71 max 71 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 = 312.792305127683, Press = 16.7170752748727 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1440 | 1440 | 1440 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 307.75175 -0.0011922776 0 159.07917 0.0017743576 9.5759456e+10 85000 313.95092 -0.00031426305 0 162.28447 0.0015537599 1.115601e+11 Loop time of 43.2729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.020 hours/ns, 23.109 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17718 | 0.17718 | 0.17718 | 0.0 | 0.41 Neigh | 41.996 | 41.996 | 41.996 | 0.0 | 97.05 Comm | 0.97952 | 0.97952 | 0.97952 | 0.0 | 2.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.26 Other | | 0.007335 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 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 = 312.798082968995, Press = 16.5083936142469 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1679 | 1679 | 1679 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 313.95092 -0.00031426305 0 162.28447 0.0015537599 1.115601e+11 86000 316.78057 0 0 163.74746 0.0013460476 1.2993713e+11 Loop time of 49.8151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.838 hours/ns, 20.074 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 | 0.19353 | 0.19353 | 0.19353 | 0.0 | 0.39 Neigh | 48.289 | 48.289 | 48.289 | 0.0 | 96.94 Comm | 1.1528 | 1.1528 | 1.1528 | 0.0 | 2.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17295 | 0.17295 | 0.17295 | 0.0 | 0.35 Other | | 0.006927 | | | 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: 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 = 312.798906431429, Press = 16.3048552890631 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1943 | 1943 | 1943 Mbytes Step Temp E_pair E_motal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 768.4 | 768.4 | 768.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 277.53336 -0.033871548 0 143.42626 0.0029981774 5.1088431e+10 87000 272.0276 -0.022537264 0 140.59161 0.0025182135 5.9618948e+10 Loop time of 29.4423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.935 ns/day, 8.178 hours/ns, 33.965 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15709 | 0.15709 | 0.15709 | 0.0 | 0.53 Neigh | 28.57 | 28.57 | 28.57 | 0.0 | 97.04 Comm | 0.53327 | 0.53327 | 0.53327 | 0.0 | 1.81 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.59 Other | | 0.00822 | | | 0.03 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: 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 = 272.844289852929, Press = 12.326378580781 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 905 | 905 | 905 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 272.0276 -0.022537264 0 140.59161 0.0025182135 5.9618948e+10 88000 271.56254 -0.021793234 0 140.35196 0.0021558273 6.9523494e+10 Loop time of 36.1829 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.051 hours/ns, 27.637 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 | 0.2105 | 0.2105 | 0.2105 | 0.0 | 0.58 Neigh | 34.543 | 34.543 | 34.543 | 0.0 | 95.47 Comm | 1.1942 | 1.1942 | 1.1942 | 0.0 | 3.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21508 | 0.21508 | 0.21508 | 0.0 | 0.59 Other | | 0.02022 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 97 ave 97 max 97 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 = 272.836228183322, Press = 12.1780748014695 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1052 | 1052 | 1052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 271.56254 -0.021793234 0 140.35196 0.0021558273 6.9523494e+10 89000 272.30344 -0.021886368 0 140.73484 0.0018541768 8.1091533e+10 Loop time of 44.0021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.223 hours/ns, 22.726 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23892 | 0.23892 | 0.23892 | 0.0 | 0.54 Neigh | 42.326 | 42.326 | 42.326 | 0.0 | 96.19 Comm | 1.1644 | 1.1644 | 1.1644 | 0.0 | 2.65 Output | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.00 Modify | 0.25429 | 0.25429 | 0.25429 | 0.0 | 0.58 Other | | 0.01757 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 93 ave 93 max 93 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 = 272.838825689909, Press = 12.0332940001823 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1215 | 1215 | 1215 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 272.30344 -0.021886368 0 140.73484 0.0018541768 8.1091533e+10 90000 273.05812 -0.0094793174 0 141.13735 0.0015936747 9.4582881e+10 Loop time of 39.8004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.056 hours/ns, 25.125 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21894 | 0.21894 | 0.21894 | 0.0 | 0.55 Neigh | 38.16 | 38.16 | 38.16 | 0.0 | 95.88 Comm | 1.2719 | 1.2719 | 1.2719 | 0.0 | 3.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.36 Other | | 0.007135 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 89 ave 89 max 89 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 = 272.847453639612, Press = 11.8919124655855 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1423 | 1423 | 1423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 273.05812 -0.0094793174 0 141.13735 0.0015936747 9.4582881e+10 91000 275.57104 -0.0082203654 0 142.43757 0.0013795235 1.1027398e+11 Loop time of 46.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.866 ns/day, 12.863 hours/ns, 21.596 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16537 | 0.16537 | 0.16537 | 0.0 | 0.36 Neigh | 45.001 | 45.001 | 45.001 | 0.0 | 97.18 Comm | 0.93637 | 0.93637 | 0.93637 | 0.0 | 2.02 Output | 0.029688 | 0.029688 | 0.029688 | 0.0 | 0.06 Modify | 0.16517 | 0.16517 | 0.16517 | 0.0 | 0.36 Other | | 0.007618 | | | 0.02 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 = 272.849976625007, Press = 11.7538121677932 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1659 | 1659 | 1659 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 275.57104 -0.0082203654 0 142.43757 0.0013795235 1.1027398e+11 92000 272.86773 -0.018416901 0 141.03 0.0011717354 1.2855416e+11 Loop time of 43.335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.076 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17467 | 0.17467 | 0.17467 | 0.0 | 0.40 Neigh | 41.873 | 41.873 | 41.873 | 0.0 | 96.63 Comm | 1.1688 | 1.1688 | 1.1688 | 0.0 | 2.70 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.26 Other | | 0.006285 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 75 ave 75 max 75 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 = 272.851477160703, Press = 11.6188805281962 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1929 | 1929 | 1929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 272.86773 -0.018416901 0 141.03 0.0011717354 1.2855416e+11 93000 273.94048 -0.016427337 0 141.58651 0.0010090362 1.4986338e+11 Loop time of 55.3029 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.362 hours/ns, 18.082 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27029 | 0.27029 | 0.27029 | 0.0 | 0.49 Neigh | 53.06 | 53.06 | 53.06 | 0.0 | 95.95 Comm | 1.0073 | 1.0073 | 1.0073 | 0.0 | 1.82 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.9193 | 0.9193 | 0.9193 | 0.0 | 1.66 Other | | 0.04552 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 67 ave 67 max 67 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 = 272.857878962166, Press = 11.48701001732 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2241 | 2241 | 2241 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 273.94048 -0.016427337 0 141.58651 0.0010090362 1.4986338e+11 94000 278.18326 -0.0067375065 0 143.78934 0.00087947514 1.7461694e+11 Loop time of 50.136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.927 hours/ns, 19.946 timesteps/s 78.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.30 Neigh | 48.738 | 48.738 | 48.738 | 0.0 | 97.21 Comm | 1.1319 | 1.1319 | 1.1319 | 0.0 | 2.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10877 | 0.10877 | 0.10877 | 0.0 | 0.22 Other | | 0.005522 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 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 = 272.857410630719, Press = 11.3580977999642 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2613 | 2613 | 2613 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 278.18326 -0.0067375065 0 143.78934 0.00087947514 1.7461694e+11 95000 270.56794 -0.0054171353 0 139.85421 0.0007340864 2.0347744e+11 Loop time of 57.6596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.498 ns/day, 16.017 hours/ns, 17.343 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------ steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.967 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 | 0.19488 | 0.19488 | 0.19488 | 0.0 | 1.05 Neigh | 17.494 | 17.494 | 17.494 | 0.0 | 94.41 Comm | 0.66398 | 0.66398 | 0.66398 | 0.0 | 3.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16989 | 0.16989 | 0.16989 | 0.0 | 0.92 Other | | 0.007365 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 111 ave 111 max 111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.892787525169, Press = 8.7228889614168 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 685.4 | 685.4 | 685.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 252.08062 -0.0016565304 0 130.30167 0.0030756478 4.5249917e+10 96000 254.83953 -0.0022823583 0 131.72716 0.0026637151 5.281903e+10 Loop time of 23.0865 on 1 procs for 1000 steps with 4000 atoms Performance: 3.742 ns/day, 6.413 hours/ns, 43.315 timesteps/s 63.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16921 | 0.16921 | 0.16921 | 0.0 | 0.73 Neigh | 21.936 | 21.936 | 21.936 | 0.0 | 95.02 Comm | 0.7779 | 0.7779 | 0.7779 | 0.0 | 3.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18064 | 0.18064 | 0.18064 | 0.0 | 0.78 Other | | 0.02294 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.886126316859, Press = 8.62716955210007 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 800.1 | 800.1 | 800.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 254.83953 -0.0022823583 0 131.72716 0.0026637151 5.281903e+10 97000 254.9295 -0.0013358003 0 131.77461 0.0022822334 6.16709e+10 Loop time of 24.7812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.884 hours/ns, 40.353 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 | 0.1864 | 0.1864 | 0.1864 | 0.0 | 0.75 Neigh | 23.608 | 23.608 | 23.608 | 0.0 | 95.26 Comm | 0.86101 | 0.86101 | 0.86101 | 0.0 | 3.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.48 Other | | 0.00768 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 96 ave 96 max 96 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.892161954531, Press = 8.53352442173603 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 936 | 936 | 936 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 254.9295 -0.0013358003 0 131.77461 0.0022822334 6.16709e+10 98000 248.16015 -0.00025417984 0 128.27653 0.0019048742 7.1927721e+10 Loop time of 27.4508 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.625 hours/ns, 36.429 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2243 | 0.2243 | 0.2243 | 0.0 | 0.82 Neigh | 26.631 | 26.631 | 26.631 | 0.0 | 97.01 Comm | 0.44204 | 0.44204 | 0.44204 | 0.0 | 1.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13347 | 0.13347 | 0.13347 | 0.0 | 0.49 Other | | 0.01978 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 90 ave 90 max 90 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.875944935978, Press = 8.44188705055997 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1086 | 1086 | 1086 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 248.16015 -0.00025417984 0 128.27653 0.0019048742 7.1927721e+10 99000 252.73124 0 0 130.63964 0.0016631546 8.38999e+10 Loop time of 27.581 on 1 procs for 1000 steps with 4000 atoms Performance: 3.133 ns/day, 7.661 hours/ns, 36.257 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1727 | 0.1727 | 0.1727 | 0.0 | 0.63 Neigh | 26.749 | 26.749 | 26.749 | 0.0 | 96.99 Comm | 0.52454 | 0.52454 | 0.52454 | 0.0 | 1.90 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12763 | 0.12763 | 0.12763 | 0.0 | 0.46 Other | | 0.006648 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.867551602105, Press = 8.35219423095765 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1269 | 1269 | 1269 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 252.73124 0 0 130.63964 0.0016631546 8.38999e+10 100000 252.99918 0 0 130.77814 0.0014268576 9.7897952e+10 Loop time of 35.3822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.828 hours/ns, 28.263 timesteps/s 66.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.47 Neigh | 34.272 | 34.272 | 34.272 | 0.0 | 96.86 Comm | 0.76824 | 0.76824 | 0.76824 | 0.0 | 2.17 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16949 | 0.16949 | 0.16949 | 0.0 | 0.48 Other | | 0.006041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 85 ave 85 max 85 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.870671775371, Press = 8.26438507189589 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1476 | 1476 | 1476 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 252.99918 0 0 130.77814 0.0014268576 9.7897952e+10 101000 253.25798 0 0 130.91192 0.0012247462 1.1417004e+11 Loop time of 34.6107 on 1 procs for 1000 steps with 4000 atoms Performance: 2.496 ns/day, 9.614 hours/ns, 28.893 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22542 | 0.22542 | 0.22542 | 0.0 | 0.65 Neigh | 32.504 | 32.504 | 32.504 | 0.0 | 93.91 Comm | 0.64772 | 0.64772 | 0.64772 | 0.0 | 1.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.1909 | 1.1909 | 1.1909 | 0.0 | 3.44 Other | | 0.04305 | | | 0.12 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.864408301297, Press = 8.17840102592703 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1719 | 1719 | 1719 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 253.25798 0 0 130.91192 0.0012247462 1.1417004e+11 102000 256.4936 0 0 132.58445 0.0010635517 1.3315365e+11 Loop time of 35.5102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.433 ns/day, 9.864 hours/ns, 28.161 timesteps/s 81.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.37 Neigh | 34.585 | 34.585 | 34.585 | 0.0 | 97.40 Comm | 0.66858 | 0.66858 | 0.66858 | 0.0 | 1.88 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.34 Other | | 0.005296 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.866606568445, Press = 8.09418612277715 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1995 | 1995 | 1995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 256.4936 0 0 132.58445 0.0010635517 1.3315365e+11 103000 249.27688 0 0 128.85404 0.00088635468 1.5527788e+11 Loop time of 44.1506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.264 hours/ns, 22.650 timesteps/s 78.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16595 | 0.16595 | 0.16595 | 0.0 | 0.38 Neigh | 42.916 | 42.916 | 42.916 | 0.0 | 97.20 Comm | 0.93566 | 0.93566 | 0.93566 | 0.0 | 2.12 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12718 | 0.12718 | 0.12718 | 0.0 | 0.29 Other | | 0.005416 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.868818817028, Press = 8.01168649221073 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2314 | 2314 | 2314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 249.27688 0 0 128.85404 0.00088635468 1.5527788e+11 104000 249.32432 0 0 128.87856 0.0007603378 1.8104778e+11 Loop time of 52.6065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.613 hours/ns, 19.009 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17618 | 0.17618 | 0.17618 | 0.0 | 0.33 Neigh | 50.625 | 50.625 | 50.625 | 0.0 | 96.23 Comm | 1.6846 | 1.6846 | 1.6846 | 0.0 | 3.20 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11469 | 0.11469 | 0.11469 | 0.0 | 0.22 Other | | 0.005556 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 76 ave 76 max 76 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.873037683214, Press = 7.93085044853413 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2703 | 2703 | 2703 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 249.32432 0 0 128.87856 0.0007603378 1.8104778e+11 105000 254.13235 0 0 131.36389 0.00066526435 2.1091179e+11 Loop time of 51.1979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.222 hours/ns, 19.532 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19387 | 0.19387 | 0.19387 | 0.0 | 0.38 Neigh | 49.352 | 49.352 | 49.352 | 0.0 | 96.39 Comm | 1.11 | 1.11 | 1.11 | 0.0 | 2.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.51644 | 0.51644 | 0.51644 | 0.0 | 1.01 Other | | 0.02543 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 74 ave 74 max 74 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.863494149175, Press = 7.85162828815 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3153 | 3153 | 3153 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 254.13235 0 0 131.36389 0.00066526435 2.1091179e+11 106000 253.81181 0 0 131.1982 0.00057018401 2.4577173e+11 Loop time of 58.8824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.467 ns/day, 16.356 hours/ns, 16.983 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12779 | 0.12779 | 0.12779 | 0.0 | 0.22 Neigh | 57.386 | 57.386 | 57.386 | 0.0 | 97.46 Comm | 1.2609 | 1.2609 | 1.2609 | 0.0 | 2.14 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10292 | 0.10292 | 0.10292 | 0.0 | 0.17 Other | | 0.004872 | | | 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.859506614931, Press = 7.7739723464955 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3661 | 3661 | 3661 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 253.81181 0 0 131.1982 0.00057018401 2.4577173e+11 107000 255.7406 0 0 132.19521 0.00049300321 2.8640796e+11 Loop time of 68.8077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.113 hours/ns, 14.533 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13079 | 0.13079 | 0.13079 | 0.0 | 0.19 Neigh | 67.109 | 67.109 | 67.109 | 0.0 | 97.53 Comm | 1.4583 | 1.4583 | 1.4583 | 0.0 | 2.12 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.10491 | 0.10491 | 0.10491 | 0.0 | 0.15 Other | | 0.00492 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.862431903988, Press = 7.69783674211053 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4259 | 4259 | 4259 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 255.7406 0 0 132.19521 0.00049300321 2.8640796e+11 108000 255.42476 0 0 132.03195 0.00042256588 3.3373651e+11 Loop time of 80.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.411 hours/ns, 12.395 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.16 Neigh | 78.764 | 78.764 | 78.764 | 0.0 | 97.62 Comm | 1.6802 | 1.6802 | 1.6802 | 0.0 | 2.08 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10397 | 0.10397 | 0.10397 | 0.0 | 0.13 Other | | 0.004848 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.866560468265, Press = 7.62317734173479 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4958 | 4958 | 4958 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 255.42476 0 0 132.03195 0.00042256588 3.3373651e+11 109000 249.48022 0 0 128.95915 0.00035443554 3.8862792e+11 Loop time of 95.2815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.467 hours/ns, 10.495 timesteps/s 85.3% CPU use with 1 MPI tasks x no OpenMP thre