LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25287 5.25287 5.25287 Created orthogonal box = (0 0 0) to (52.5287 52.5287 52.5287) 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -374.63018 0 -243.77408 964.32654 144940.21 1000 237.16265 -220.46126 0 -97.869196 1260.9025 192460.91 Loop time of 195.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.376 hours/ns, 5.108 timesteps/s 27.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186 | 186 | 186 | 0.0 | 95.02 Neigh | 4.3386 | 4.3386 | 4.3386 | 0.0 | 2.22 Comm | 0.63468 | 0.63468 | 0.63468 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 4.3783 | 4.3783 | 4.3783 | 0.0 | 2.24 Other | | 0.4039 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212547 ave 212547 max 212547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212547 Ave neighs/atom = 53.1367 Neighbor list builds = 14 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) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 237.16265 -220.46126 0 -97.869196 1260.9025 192460.91 2000 252.62572 -165.27423 0 -34.689134 670.44896 249107.4 Loop time of 149.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.389 hours/ns, 6.711 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.38 | 139.38 | 139.38 | 0.0 | 93.54 Neigh | 4.4142 | 4.4142 | 4.4142 | 0.0 | 2.96 Comm | 0.91281 | 0.91281 | 0.91281 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.7266 | 3.7266 | 3.7266 | 0.0 | 2.50 Other | | 0.5657 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5338 ave 5338 max 5338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164632 ave 164632 max 164632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164632 Ave neighs/atom = 41.158 Neighbor list builds = 16 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 252.62572 -165.27423 0 -34.689134 670.44896 249107.4 3000 252.76936 -136.20452 0 -5.5451763 437.428 300014.01 Loop time of 120.239 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.400 hours/ns, 8.317 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.09 | 113.09 | 113.09 | 0.0 | 94.06 Neigh | 3.2941 | 3.2941 | 3.2941 | 0.0 | 2.74 Comm | 0.68292 | 0.68292 | 0.68292 | 0.0 | 0.57 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 2.6026 | 2.6026 | 2.6026 | 0.0 | 2.16 Other | | 0.5663 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4882 ave 4882 max 4882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134909 ave 134909 max 134909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134909 Ave neighs/atom = 33.7272 Neighbor list builds = 14 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 252.76936 -136.20452 0 -5.5451763 437.428 300014.01 4000 254.9635 -116.95837 0 14.835146 283.68878 354324.1 Loop time of 92.2656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.936 ns/day, 25.629 hours/ns, 10.838 timesteps/s 31.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.736 | 84.736 | 84.736 | 0.0 | 91.84 Neigh | 2.8124 | 2.8124 | 2.8124 | 0.0 | 3.05 Comm | 0.63452 | 0.63452 | 0.63452 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.6068 | 3.6068 | 3.6068 | 0.0 | 3.91 Other | | 0.4754 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4580 ave 4580 max 4580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114238 ave 114238 max 114238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114238 Ave neighs/atom = 28.5595 Neighbor list builds = 14 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 254.9635 -116.95837 0 14.835146 283.68878 354324.1 5000 252.90242 -100.09511 0 30.633014 254.10589 413469.77 Loop time of 85.8332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.843 hours/ns, 11.651 timesteps/s 29.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.524 | 78.524 | 78.524 | 0.0 | 91.48 Neigh | 2.8625 | 2.8625 | 2.8625 | 0.0 | 3.33 Comm | 0.54747 | 0.54747 | 0.54747 | 0.0 | 0.64 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.3352 | 3.3352 | 3.3352 | 0.0 | 3.89 Other | | 0.564 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4269 ave 4269 max 4269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97231 ave 97231 max 97231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97231 Ave neighs/atom = 24.3077 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.669219195537, Press = 250.629856420747 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.559 | 4.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 252.90242 -100.09511 0 30.633014 254.10589 413469.77 6000 252.77666 -86.948315 0 43.714802 229.10366 482283.84 Loop time of 70.7378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.649 hours/ns, 14.137 timesteps/s 31.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.577 | 64.577 | 64.577 | 0.0 | 91.29 Neigh | 2.108 | 2.108 | 2.108 | 0.0 | 2.98 Comm | 0.64674 | 0.64674 | 0.64674 | 0.0 | 0.91 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 3.1117 | 3.1117 | 3.1117 | 0.0 | 4.40 Other | | 0.2947 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4083 ave 4083 max 4083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83788 ave 83788 max 83788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83788 Ave neighs/atom = 20.947 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.327933206443, Press = 234.182957578415 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.564 | 4.564 | 4.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 252.77666 -86.948315 0 43.714802 229.10366 482283.84 7000 250.69334 -76.228494 0 53.35773 190.18537 563153.05 Loop time of 68.0506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.903 hours/ns, 14.695 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.278 | 60.278 | 60.278 | 0.0 | 88.58 Neigh | 2.6233 | 2.6233 | 2.6233 | 0.0 | 3.85 Comm | 0.45548 | 0.45548 | 0.45548 | 0.0 | 0.67 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.2334 | 4.2334 | 4.2334 | 0.0 | 6.22 Other | | 0.4603 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3867 ave 3867 max 3867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71163 ave 71163 max 71163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71163 Ave neighs/atom = 17.7907 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.104162267503, Press = 219.612491462409 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 250.69334 -76.228494 0 53.35773 190.18537 563153.05 8000 256.97602 -67.411478 0 65.422338 158.98516 658383.2 Loop time of 46.8179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.005 hours/ns, 21.359 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.2 | 41.2 | 41.2 | 0.0 | 88.00 Neigh | 1.9504 | 1.9504 | 1.9504 | 0.0 | 4.17 Comm | 0.50608 | 0.50608 | 0.50608 | 0.0 | 1.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.7682 | 2.7682 | 2.7682 | 0.0 | 5.91 Other | | 0.3932 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60866 ave 60866 max 60866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60866 Ave neighs/atom = 15.2165 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.184017013708, Press = 206.31197729405 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 256.97602 -67.411478 0 65.422338 158.98516 658383.2 9000 246.20872 -56.315041 0 70.953034 153.78013 769312.05 Loop time of 42.3225 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.756 hours/ns, 23.628 timesteps/s 35.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.048 | 35.048 | 35.048 | 0.0 | 82.81 Neigh | 1.6966 | 1.6966 | 1.6966 | 0.0 | 4.01 Comm | 0.57009 | 0.57009 | 0.57009 | 0.0 | 1.35 Output | 0.021369 | 0.021369 | 0.021369 | 0.0 | 0.05 Modify | 4.3778 | 4.3778 | 4.3778 | 0.0 | 10.34 Other | | 0.6088 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 13.0563 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.12210577192, Press = 193.534680869427 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.581 | 4.581 | 4.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 246.20872 -56.315041 0 70.953034 153.78013 769312.05 10000 253.52238 -49.897919 0 81.150669 125.40021 899843.94 Loop time of 46.162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.823 hours/ns, 21.663 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.971 | 38.971 | 38.971 | 0.0 | 84.42 Neigh | 2.6451 | 2.6451 | 2.6451 | 0.0 | 5.73 Comm | 0.4296 | 0.4296 | 0.4296 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.8382 | 3.8382 | 3.8382 | 0.0 | 8.31 Other | | 0.2785 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45071 ave 45071 max 45071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45071 Ave neighs/atom = 11.2677 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.040139233173, Press = 181.807579543759 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 253.52238 -49.897919 0 81.150669 125.40021 899843.94 11000 250.15587 -43.460846 0 85.847554 108.12529 1055207.3 Loop time of 39.905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.085 hours/ns, 25.060 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.049 | 34.049 | 34.049 | 0.0 | 85.33 Neigh | 2.1203 | 2.1203 | 2.1203 | 0.0 | 5.31 Comm | 0.58233 | 0.58233 | 0.58233 | 0.0 | 1.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 2.6152 | 2.6152 | 2.6152 | 0.0 | 6.55 Other | | 0.5377 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2985 ave 2985 max 2985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38381 ave 38381 max 38381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38381 Ave neighs/atom = 9.59525 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.077774382535, Press = 171.452407486665 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 250.15587 -43.460846 0 85.847554 108.12529 1055207.3 12000 250.70639 -38.670208 0 90.922765 89.88266 1235824 Loop time of 35.6712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.422 ns/day, 9.909 hours/ns, 28.034 timesteps/s 29.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.038 | 30.038 | 30.038 | 0.0 | 84.21 Neigh | 1.7711 | 1.7711 | 1.7711 | 0.0 | 4.97 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.206 | 3.206 | 3.206 | 0.0 | 8.99 Other | | 0.5223 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2818 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32588 ave 32588 max 32588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32588 Ave neighs/atom = 8.147 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.132167333657, Press = 161.477653174202 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 250.70639 -38.670208 0 90.922765 89.88266 1235824 13000 250.84293 -33.25896 0 96.404592 79.490084 1447919.7 Loop time of 31.8125 on 1 procs for 1000 steps with 4000 atoms Performance: 2.716 ns/day, 8.837 hours/ns, 31.434 timesteps/s 29.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.127 | 26.127 | 26.127 | 0.0 | 82.13 Neigh | 1.6135 | 1.6135 | 1.6135 | 0.0 | 5.07 Comm | 0.42987 | 0.42987 | 0.42987 | 0.0 | 1.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.2722 | 3.2722 | 3.2722 | 0.0 | 10.29 Other | | 0.3698 | | | 1.16 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: 27628 ave 27628 max 27628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27628 Ave neighs/atom = 6.907 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.088650766087, Press = 152.352886401954 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 250.84293 -33.25896 0 96.404592 79.490084 1447919.7 14000 253.43658 -27.785212 0 103.21902 69.943905 1700624.5 Loop time of 28.0171 on 1 procs for 1000 steps with 4000 atoms Performance: 3.084 ns/day, 7.783 hours/ns, 35.692 timesteps/s 29.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.202 | 23.202 | 23.202 | 0.0 | 82.81 Neigh | 1.8269 | 1.8269 | 1.8269 | 0.0 | 6.52 Comm | 0.52007 | 0.52007 | 0.52007 | 0.0 | 1.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.1766 | 2.1766 | 2.1766 | 0.0 | 7.77 Other | | 0.2913 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2540 ave 2540 max 2540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23479 ave 23479 max 23479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23479 Ave neighs/atom = 5.86975 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 252.967701323295, Press = 144.09094419385 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 253.43658 -27.785212 0 103.21902 69.943905 1700624.5 15000 253.44508 -24.328962 0 106.67967 61.770227 2000116.7 Loop time of 24.4547 on 1 procs for 1000 steps with 4000 atoms Performance: 3.533 ns/day, 6.793 hours/ns, 40.892 timesteps/s 30.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.871 | 18.871 | 18.871 | 0.0 | 77.17 Neigh | 1.6635 | 1.6635 | 1.6635 | 0.0 | 6.80 Comm | 0.17577 | 0.17577 | 0.17577 | 0.0 | 0.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.3061 | 3.3061 | 3.3061 | 0.0 | 13.52 Other | | 0.4378 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2376 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20015 Ave neighs/atom = 5.00375 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.011624846122, Press = 136.460632060521 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.631 | 4.631 | 4.631 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 253.44508 -24.328962 0 106.67967 61.770227 2000116.7 16000 252.80556 -20.977701 0 109.70036 53.796733 2352829.9 Loop time of 22.8914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.774 ns/day, 6.359 hours/ns, 43.685 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.312 | 17.312 | 17.312 | 0.0 | 75.63 Neigh | 1.4477 | 1.4477 | 1.4477 | 0.0 | 6.32 Comm | 0.24385 | 0.24385 | 0.24385 | 0.0 | 1.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.5115 | 3.5115 | 3.5115 | 0.0 | 15.34 Other | | 0.3764 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2218 ave 2218 max 2218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17149 ave 17149 max 17149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17149 Ave neighs/atom = 4.28725 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.932609077764, Press = 129.354208247617 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.653 | 4.653 | 4.653 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 252.80556 -20.977701 0 109.70036 53.796733 2352829.9 17000 254.41834 -17.166691 0 114.34503 47.079252 2771804.2 Loop time of 20.6525 on 1 procs for 1000 steps with 4000 atoms Performance: 4.184 ns/day, 5.737 hours/ns, 48.420 timesteps/s 29.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.831 | 15.831 | 15.831 | 0.0 | 76.65 Neigh | 1.3199 | 1.3199 | 1.3199 | 0.0 | 6.39 Comm | 0.2626 | 0.2626 | 0.2626 | 0.0 | 1.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.7491 | 2.7491 | 2.7491 | 0.0 | 13.31 Other | | 0.4903 | | | 2.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14575 ave 14575 max 14575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14575 Ave neighs/atom = 3.64375 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.940400438237, Press = 122.804717600523 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.665 | 4.665 | 4.665 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 254.41834 -17.166691 0 114.34503 47.079252 2771804.2 18000 252.97055 -15.514359 0 115.24898 39.545198 3261225.5 Loop time of 17.1954 on 1 procs for 1000 steps with 4000 atoms Performance: 5.025 ns/day, 4.777 hours/ns, 58.155 timesteps/s 31.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.858 | 11.858 | 11.858 | 0.0 | 68.96 Neigh | 1.0413 | 1.0413 | 1.0413 | 0.0 | 6.06 Comm | 0.39675 | 0.39675 | 0.39675 | 0.0 | 2.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.4249 | 3.4249 | 3.4249 | 0.0 | 19.92 Other | | 0.474 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1943 ave 1943 max 1943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12399 ave 12399 max 12399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12399 Ave neighs/atom = 3.09975 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.958619990357, Press = 116.662809862408 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 252.97055 -15.514359 0 115.24898 39.545198 3261225.5 19000 250.96231 -12.276639 0 117.44862 34.656222 3842758.4 Loop time of 16.1889 on 1 procs for 1000 steps with 4000 atoms Performance: 5.337 ns/day, 4.497 hours/ns, 61.771 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 64.50 Neigh | 0.99102 | 0.99102 | 0.99102 | 0.0 | 6.12 Comm | 0.41695 | 0.41695 | 0.41695 | 0.0 | 2.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.142 | 4.142 | 4.142 | 0.0 | 25.59 Other | | 0.1969 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1797 ave 1797 max 1797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10427 ave 10427 max 10427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10427 Ave neighs/atom = 2.60675 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.981913079889, Press = 111.002917533064 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.706 | 4.706 | 4.706 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 250.96231 -12.276639 0 117.44862 34.656222 3842758.4 20000 253.45312 -11.107484 0 119.9053 29.125834 4531355.3 Loop time of 15.392 on 1 procs for 1000 steps with 4000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.969 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 67.24 Neigh | 1.1804 | 1.1804 | 1.1804 | 0.0 | 7.67 Comm | 0.1053 | 0.1053 | 0.1053 | 0.0 | 0.68 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.4759 | 3.4759 | 3.4759 | 0.0 | 22.58 Other | | 0.2815 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1682 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8905 ave 8905 max 8905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8905 Ave neighs/atom = 2.22625 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.960706314858, Press = 105.744317042454 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.738 | 4.738 | 4.738 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 253.45312 -11.107484 0 119.9053 29.125834 4531355.3 21000 253.63713 -9.5764497 0 121.53145 24.619937 5339826.5 Loop time of 14.576 on 1 procs for 1000 steps with 4000 atoms Performance: 5.928 ns/day, 4.049 hours/ns, 68.606 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4127 | 9.4127 | 9.4127 | 0.0 | 64.58 Neigh | 0.88065 | 0.88065 | 0.88065 | 0.0 | 6.04 Comm | 0.30819 | 0.30819 | 0.30819 | 0.0 | 2.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.6695 | 3.6695 | 3.6695 | 0.0 | 25.17 Other | | 0.305 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1554 ave 1554 max 1554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7552 ave 7552 max 7552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7552 Ave neighs/atom = 1.888 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.95214244286, Press = 100.844919880081 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.772 | 4.772 | 4.772 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 253.63713 -9.5764497 0 121.53145 24.619937 5339826.5 22000 256.78765 -8.8118898 0 123.92455 21.332856 6297082.4 Loop time of 13.4165 on 1 procs for 1000 steps with 4000 atoms Performance: 6.440 ns/day, 3.727 hours/ns, 74.535 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2649 | 8.2649 | 8.2649 | 0.0 | 61.60 Neigh | 1.0899 | 1.0899 | 1.0899 | 0.0 | 8.12 Comm | 0.42571 | 0.42571 | 0.42571 | 0.0 | 3.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.193 | 3.193 | 3.193 | 0.0 | 23.80 Other | | 0.443 | | | 3.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1473 ave 1473 max 1473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6309 ave 6309 max 6309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6309 Ave neighs/atom = 1.57725 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.957996267711, Press = 96.3001081289082 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.811 | 4.811 | 4.811 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 256.78765 -8.8118898 0 123.92455 21.332856 6297082.4 23000 255.04783 -7.0432887 0 124.79382 18.147282 7426137.6 Loop time of 12.3497 on 1 procs for 1000 steps with 4000 atoms Performance: 6.996 ns/day, 3.430 hours/ns, 80.973 timesteps/s 29.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8379 | 7.8379 | 7.8379 | 0.0 | 63.47 Neigh | 1.2213 | 1.2213 | 1.2213 | 0.0 | 9.89 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.84 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.4936 | 2.4936 | 2.4936 | 0.0 | 20.19 Other | | 0.6932 | | | 5.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1371 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5300 ave 5300 max 5300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5300 Ave neighs/atom = 1.325 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.964625783362, Press = 92.0696561264025 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.853 | 4.853 | 4.853 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 255.04783 -7.0432887 0 124.79382 18.147282 7426137.6 24000 245.39187 -5.9697397 0 120.87609 14.951677 8749582.7 Loop time of 9.49191 on 1 procs for 1000 steps with 4000 atoms Performance: 9.102 ns/day, 2.637 hours/ns, 105.353 timesteps/s 37.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3875 | 5.3875 | 5.3875 | 0.0 | 56.76 Neigh | 0.80503 | 0.80503 | 0.80503 | 0.0 | 8.48 Comm | 0.18886 | 0.18886 | 0.18886 | 0.0 | 1.99 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 2.9406 | 2.9406 | 2.9406 | 0.0 | 30.98 Other | | 0.1699 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1301 ave 1301 max 1301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4450 Ave neighs/atom = 1.1125 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.951554880415, Press = 88.1235133105512 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.899 | 4.899 | 4.899 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 245.39187 -5.9697397 0 120.87609 14.951677 8749582.7 25000 246.05709 -5.2146513 0 121.97505 12.671641 10299293 Loop time of 11.6707 on 1 procs for 1000 steps with 4000 atoms Performance: 7.403 ns/day, 3.242 hours/ns, 85.685 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5263 | 5.5263 | 5.5263 | 0.0 | 47.35 Neigh | 0.99279 | 0.99279 | 0.99279 | 0.0 | 8.51 Comm | 0.26068 | 0.26068 | 0.26068 | 0.0 | 2.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.4443 | 4.4443 | 4.4443 | 0.0 | 38.08 Other | | 0.4465 | | | 3.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3838 Ave neighs/atom = 0.9595 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.907951204476, Press = 84.4429838659651 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 246.05709 -5.2146513 0 121.97505 12.671641 10299293 26000 254.77436 -4.7299558 0 126.96579 11.35161 12133809 Loop time of 11.3905 on 1 procs for 1000 steps with 4000 atoms Performance: 7.585 ns/day, 3.164 hours/ns, 87.793 timesteps/s 27.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1799 | 6.1799 | 6.1799 | 0.0 | 54.25 Neigh | 0.62048 | 0.62048 | 0.62048 | 0.0 | 5.45 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.0622 | 4.0622 | 4.0622 | 0.0 | 35.66 Other | | 0.4261 | | | 3.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3269 ave 3269 max 3269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3269 Ave neighs/atom = 0.81725 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.941991086933, Press = 81.0186643253216 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.77436 -4.7299558 0 126.96579 11.35161 12133809 27000 257.41879 -4.1495004 0 128.91318 9.7490004 14294463 Loop time of 10.8027 on 1 procs for 1000 steps with 4000 atoms Performance: 7.998 ns/day, 3.001 hours/ns, 92.569 timesteps/s 27.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2218 | 4.2218 | 4.2218 | 0.0 | 39.08 Neigh | 1.0249 | 1.0249 | 1.0249 | 0.0 | 9.49 Comm | 0.20692 | 0.20692 | 0.20692 | 0.0 | 1.92 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.8497 | 4.8497 | 4.8497 | 0.0 | 44.89 Other | | 0.4993 | | | 4.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1091 ave 1091 max 1091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2744 ave 2744 max 2744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2744 Ave neighs/atom = 0.686 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.960295880245, Press = 77.8230776714952 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.096 | 5.096 | 5.096 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 257.41879 -4.1495004 0 128.91318 9.7490004 14294463 28000 255.17452 -3.5061585 0 128.39644 8.2192326 16840136 Loop time of 9.77878 on 1 procs for 1000 steps with 4000 atoms Performance: 8.835 ns/day, 2.716 hours/ns, 102.262 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1393 | 5.1393 | 5.1393 | 0.0 | 52.56 Neigh | 0.95875 | 0.95875 | 0.95875 | 0.0 | 9.80 Comm | 0.38942 | 0.38942 | 0.38942 | 0.0 | 3.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.9512 | 2.9512 | 2.9512 | 0.0 | 30.18 Other | | 0.3401 | | | 3.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2376 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2376 Ave neighs/atom = 0.594 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.955658668484, Press = 74.8378410718498 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.198 | 5.198 | 5.198 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 255.17452 -3.5061585 0 128.39644 8.2192326 16840136 29000 253.08113 -2.8929381 0 127.92756 7.0396551 19828873 Loop time of 9.76146 on 1 procs for 1000 steps with 4000 atoms Performance: 8.851 ns/day, 2.712 hours/ns, 102.444 timesteps/s 27.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.715 | 3.715 | 3.715 | 0.0 | 38.06 Neigh | 1.5341 | 1.5341 | 1.5341 | 0.0 | 15.72 Comm | 0.16936 | 0.16936 | 0.16936 | 0.0 | 1.73 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.9623 | 3.9623 | 3.9623 | 0.0 | 40.59 Other | | 0.3806 | | | 3.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1989 ave 1989 max 1989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1989 Ave neighs/atom = 0.49725 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.967988215073, Press = 72.0450693042445 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.312 | 5.312 | 5.312 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 253.08113 -2.8929381 0 127.92756 7.0396551 19828873 30000 256.39651 -2.3970115 0 130.13725 6.0296642 23340103 Loop time of 9.6776 on 1 procs for 1000 steps with 4000 atoms Performance: 8.928 ns/day, 2.688 hours/ns, 103.331 timesteps/s 27.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9487 | 3.9487 | 3.9487 | 0.0 | 40.80 Neigh | 1.1817 | 1.1817 | 1.1817 | 0.0 | 12.21 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 1.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.0549 | 4.0549 | 4.0549 | 0.0 | 41.90 Other | | 0.368 | | | 3.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 922 ave 922 max 922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1691 ave 1691 max 1691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1691 Ave neighs/atom = 0.42275 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.978437841287, Press = 69.4302575963879 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 256.39651 -2.3970115 0 130.13725 6.0296642 23340103 31000 253.77696 -2.2687411 0 128.91144 5.0307195 27472382 Loop time of 9.00311 on 1 procs for 1000 steps with 4000 atoms Performance: 9.597 ns/day, 2.501 hours/ns, 111.073 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2941 | 4.2941 | 4.2941 | 0.0 | 47.70 Neigh | 1.0268 | 1.0268 | 1.0268 | 0.0 | 11.41 Comm | 0.3032 | 0.3032 | 0.3032 | 0.0 | 3.37 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 3.1376 | 3.1376 | 3.1376 | 0.0 | 34.85 Other | | 0.2413 | | | 2.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 878 ave 878 max 878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1444 ave 1444 max 1444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1444 Ave neighs/atom = 0.361 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.973406689951, Press = 66.979392403878 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.77696 -2.2687411 0 128.91144 5.0307195 27472382 32000 248.72662 -1.8752678 0 126.69434 4.1836198 32321174 Loop time of 8.58596 on 1 procs for 1000 steps with 4000 atoms Performance: 10.063 ns/day, 2.385 hours/ns, 116.469 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.345 | 3.345 | 3.345 | 0.0 | 38.96 Neigh | 1.4422 | 1.4422 | 1.4422 | 0.0 | 16.80 Comm | 0.46603 | 0.46603 | 0.46603 | 0.0 | 5.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.1563 | 3.1563 | 3.1563 | 0.0 | 36.76 Other | | 0.1764 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 859 ave 859 max 859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1170 Ave neighs/atom = 0.2925 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 252.988352275522, Press = 64.6793007852262 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 248.72662 -1.8752678 0 126.69434 4.1836198 32321174 33000 253.34906 -1.5425532 0 129.41644 3.6471258 38006182 Loop time of 8.26201 on 1 procs for 1000 steps with 4000 atoms Performance: 10.458 ns/day, 2.295 hours/ns, 121.036 timesteps/s 29.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0675 | 3.0675 | 3.0675 | 0.0 | 37.13 Neigh | 1.3788 | 1.3788 | 1.3788 | 0.0 | 16.69 Comm | 0.07899 | 0.07899 | 0.07899 | 0.0 | 0.96 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.2505 | 3.2505 | 3.2505 | 0.0 | 39.34 Other | | 0.4862 | | | 5.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 987 ave 987 max 987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 987 Ave neighs/atom = 0.24675 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 252.990711035441, Press = 62.518240432771 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.952 | 5.952 | 5.952 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.34906 -1.5425532 0 129.41644 3.6471258 38006182 34000 251.83993 -1.201468 0 128.97744 3.0818158 44705966 Loop time of 8.19704 on 1 procs for 1000 steps with 4000 atoms Performance: 10.540 ns/day, 2.277 hours/ns, 121.995 timesteps/s 29.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2608 | 3.2608 | 3.2608 | 0.0 | 39.78 Neigh | 1.1528 | 1.1528 | 1.1528 | 0.0 | 14.06 Comm | 0.074578 | 0.074578 | 0.074578 | 0.0 | 0.91 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.0397 | 3.0397 | 3.0397 | 0.0 | 37.08 Other | | 0.6691 | | | 8.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 746 ave 746 max 746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 839 ave 839 max 839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 839 Ave neighs/atom = 0.20975 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 253.017114399158, Press = 60.486000898397 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.138 | 6.138 | 6.138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 251.83993 -1.201468 0 128.97744 3.0818158 44705966 35000 255.72839 -1.1920662 0 130.99684 2.6721884 52533590 Loop time of 8.02848 on 1 procs for 1000 steps with 4000 atoms Performance: 10.762 ns/day, 2.230 hours/ns, 124.557 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1175 | 3.1175 | 3.1175 | 0.0 | 38.83 Neigh | 1.373 | 1.373 | 1.373 | 0.0 | 17.10 Comm | 0.0087788 | 0.0087788 | 0.0087788 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.0676 | 3.0676 | 3.0676 | 0.0 | 38.21 Other | | 0.4616 | | | 5.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 753 ave 753 max 753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753 Ave neighs/atom = 0.18825 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 253.023042134592, Press = 58.571612432451 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 255.72839 -1.1920662 0 130.99684 2.6721884 52533590 36000 256.23135 -1.1816021 0 131.26728 2.2744765 61723939 Loop time of 8.36876 on 1 procs for 1000 steps with 4000 atoms Performance: 10.324 ns/day, 2.325 hours/ns, 119.492 timesteps/s 28.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8425 | 2.8425 | 2.8425 | 0.0 | 33.97 Neigh | 1.5277 | 1.5277 | 1.5277 | 0.0 | 18.26 Comm | 0.16364 | 0.16364 | 0.16364 | 0.0 | 1.96 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.3495 | 3.3495 | 3.3495 | 0.0 | 40.02 Other | | 0.4854 | | | 5.80 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: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 643 Ave neighs/atom = 0.16075 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 253.018795955103, Press = 56.7667783513361 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 256.23135 -1.1816021 0 131.26728 2.2744765 61723939 37000 251.19568 -0.95764755 0 128.88824 1.89908 72478872 Loop time of 7.85423 on 1 procs for 1000 steps with 4000 atoms Performance: 11.000 ns/day, 2.182 hours/ns, 127.320 timesteps/s 30.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8123 | 2.8123 | 2.8123 | 0.0 | 35.81 Neigh | 1.491 | 1.491 | 1.491 | 0.0 | 18.98 Comm | 0.073662 | 0.073662 | 0.073662 | 0.0 | 0.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.2284 | 3.2284 | 3.2284 | 0.0 | 41.10 Other | | 0.2488 | | | 3.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 630 ave 630 max 630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 552 ave 552 max 552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552 Ave neighs/atom = 0.138 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 253.018513119601, Press = 55.0629131936956 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.128 | 7.128 | 7.128 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 251.19568 -0.95764755 0 128.88824 1.89908 72478872 38000 253.91725 -0.75610249 0 130.4966 1.6393116 85100338 Loop time of 8.29026 on 1 procs for 1000 steps with 4000 atoms Performance: 10.422 ns/day, 2.303 hours/ns, 120.623 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.755 | 2.755 | 2.755 | 0.0 | 33.23 Neigh | 1.7526 | 1.7526 | 1.7526 | 0.0 | 21.14 Comm | 0.074727 | 0.074727 | 0.074727 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.5123 | 3.5123 | 3.5123 | 0.0 | 42.37 Other | | 0.1956 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 484 ave 484 max 484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484 Ave neighs/atom = 0.121 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 253.017067969285, Press = 53.4529360834658 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.499 | 7.499 | 7.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 253.91725 -0.75610249 0 130.4966 1.6393116 85100338 39000 252.98514 -0.65128869 0 130.11959 1.3976488 99899085 Loop time of 7.97806 on 1 procs for 1000 steps with 4000 atoms Performance: 10.830 ns/day, 2.216 hours/ns, 125.344 timesteps/s 29.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.387 | 2.387 | 2.387 | 0.0 | 29.92 Neigh | 1.8235 | 1.8235 | 1.8235 | 0.0 | 22.86 Comm | 0.23235 | 0.23235 | 0.23235 | 0.0 | 2.91 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.3887 | 3.3887 | 3.3887 | 0.0 | 42.48 Other | | 0.1464 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405 ave 405 max 405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405 Ave neighs/atom = 0.10125 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 253.005619258154, Press = 51.9296787385602 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.01 | 8.01 | 8.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 252.98514 -0.65128869 0 130.11959 1.3976488 99899085 40000 256.70862 -0.65862505 0 132.03697 1.2027707 1.1719972e+08 Loop time of 7.81017 on 1 procs for 1000 steps with 4000 atoms Performance: 11.063 ns/day, 2.169 hours/ns, 128.038 timesteps/s 30.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6748 | 2.6748 | 2.6748 | 0.0 | 34.25 Neigh | 1.2724 | 1.2724 | 1.2724 | 0.0 | 16.29 Comm | 0.23202 | 0.23202 | 0.23202 | 0.0 | 2.97 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 3.0376 | 3.0376 | 3.0376 | 0.0 | 38.89 Other | | 0.5933 | | | 7.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361 ave 361 max 361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361 Ave neighs/atom = 0.09025 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 252.995511184745, Press = 50.4868001300655 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.576 | 8.576 | 8.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 256.70862 -0.65862505 0 132.03697 1.2027707 1.1719972e+08 41000 243.40509 -0.50671399 0 125.31213 0.97224493 1.3745687e+08 Loop time of 8.25851 on 1 procs for 1000 steps with 4000 atoms Performance: 10.462 ns/day, 2.294 hours/ns, 121.087 timesteps/s 30.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3252 | 2.3252 | 2.3252 | 0.0 | 28.16 Neigh | 1.4381 | 1.4381 | 1.4381 | 0.0 | 17.41 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 1.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.9344 | 3.9344 | 3.9344 | 0.0 | 47.64 Other | | 0.4183 | | | 5.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 503 ave 503 max 503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310 Ave neighs/atom = 0.0775 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 252.978125066955, Press = 49.1185780773122 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.201 | 9.201 | 9.201 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 243.40509 -0.50671399 0 125.31213 0.97224493 1.3745687e+08 42000 250.22596 -0.40436756 0 128.94026 0.85859532 1.6109802e+08 Loop time of 8.35442 on 1 procs for 1000 steps with 4000 atoms Performance: 10.342 ns/day, 2.321 hours/ns, 119.697 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0786 | 2.0786 | 2.0786 | 0.0 | 24.88 Neigh | 2.903 | 2.903 | 2.903 | 0.0 | 34.75 Comm | 0.2272 | 0.2272 | 0.2272 | 0.0 | 2.72 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 2.8369 | 2.8369 | 2.8369 | 0.0 | 33.96 Other | | 0.3086 | | | 3.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237 ave 237 max 237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237 Ave neighs/atom = 0.05925 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 252.950185705435, Press = 47.8197473480353 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 250.22596 -0.40436756 0 128.94026 0.85859532 1.6109802e+08 43000 253.90509 -0.33837098 0 130.90805 0.74059374 1.8885794e+08 Loop time of 8.88102 on 1 procs for 1000 steps with 4000 atoms Performance: 9.729 ns/day, 2.467 hours/ns, 112.600 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3543 | 1.3543 | 1.3543 | 0.0 | 15.25 Neigh | 3.2325 | 3.2325 | 3.2325 | 0.0 | 36.40 Comm | 0.41469 | 0.41469 | 0.41469 | 0.0 | 4.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.3472 | 3.3472 | 3.3472 | 0.0 | 37.69 Other | | 0.5323 | | | 5.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 453 ave 453 max 453 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 = 53 Dangerous builds = 0 flag: Temp = 252.958058498248, Press = 46.5856097109648 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.96 | 10.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 253.90509 -0.33837098 0 130.90805 0.74059374 1.8885794e+08 44000 253.36956 -0.33405687 0 130.63553 0.6297379 2.2128055e+08 Loop time of 9.1346 on 1 procs for 1000 steps with 4000 atoms Performance: 9.459 ns/day, 2.537 hours/ns, 109.474 timesteps/s 29.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1398 | 2.1398 | 2.1398 | 0.0 | 23.43 Neigh | 2.8218 | 2.8218 | 2.8218 | 0.0 | 30.89 Comm | 0.36524 | 0.36524 | 0.36524 | 0.0 | 4.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.5482 | 3.5482 | 3.5482 | 0.0 | 38.84 Other | | 0.2595 | | | 2.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 419 ave 419 max 419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163 ave 163 max 163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163 Ave neighs/atom = 0.04075 Neighbor list builds = 54 Dangerous builds = 0 flag: Temp = 252.927829213685, Press = 45.4115319641661 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.34 | 12.34 | 12.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 253.36956 -0.33405687 0 130.63553 0.6297379 2.2128055e+08 45000 253.90999 -0.26042276 0 130.98853 0.5391571 2.5920078e+08 Loop time of 9.06895 on 1 procs for 1000 steps with 4000 atoms Performance: 9.527 ns/day, 2.519 hours/ns, 110.266 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.864 | 1.864 | 1.864 | 0.0 | 20.55 Neigh | 3.8277 | 3.8277 | 3.8277 | 0.0 | 42.21 Comm | 0.072534 | 0.072534 | 0.072534 | 0.0 | 0.80 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 3.2895 | 3.2895 | 3.2895 | 0.0 | 36.27 Other | | 0.01517 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158 ave 158 max 158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158 Ave neighs/atom = 0.0395 Neighbor list builds = 57 Dangerous builds = 0 flag: Temp = 252.912854416393, Press = 44.2935502630587 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.5 | 13.5 | 13.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 253.90999 -0.26042276 0 130.98853 0.5391571 2.5920078e+08 46000 257.28056 -0.1805895 0 132.81065 0.46831717 3.0370837e+08 Loop time of 9.46164 on 1 procs for 1000 steps with 4000 atoms Performance: 9.132 ns/day, 2.628 hours/ns, 105.690 timesteps/s 30.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9345 | 1.9345 | 1.9345 | 0.0 | 20.45 Neigh | 4.3496 | 4.3496 | 4.3496 | 0.0 | 45.97 Comm | 0.072711 | 0.072711 | 0.072711 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.8906 | 2.8906 | 2.8906 | 0.0 | 30.55 Other | | 0.2142 | | | 2.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 376 ave 376 max 376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 0.029 Neighbor list builds = 60 Dangerous builds = 0 flag: Temp = 252.922574375587, Press = 43.2279773734504 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 257.28056 -0.1805895 0 132.81065 0.46831717 3.0370837e+08 47000 246.69734 -0.16777588 0 127.35287 0.38232862 3.5565887e+08 Loop time of 10.5215 on 1 procs for 1000 steps with 4000 atoms Performance: 8.212 ns/day, 2.923 hours/ns, 95.043 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 11.65 Neigh | 5.1252 | 5.1252 | 5.1252 | 0.0 | 48.71 Comm | 0.072677 | 0.072677 | 0.072677 | 0.0 | 0.69 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.8832 | 3.8832 | 3.8832 | 0.0 | 36.91 Other | | 0.2143 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 357 ave 357 max 357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96 ave 96 max 96 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96 Ave neighs/atom = 0.024 Neighbor list builds = 63 Dangerous builds = 0 flag: Temp = 252.91661945146, Press = 42.2112560954073 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.16 | 16.16 | 16.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 246.69734 -0.16777588 0 127.35287 0.38232862 3.5565887e+08 48000 252.94034 -0.13980803 0 130.60792 0.33634674 4.161966e+08 Loop time of 10.5821 on 1 procs for 1000 steps with 4000 atoms Performance: 8.165 ns/day, 2.939 hours/ns, 94.500 timesteps/s 30.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6618 | 1.6618 | 1.6618 | 0.0 | 15.70 Neigh | 5.3427 | 5.3427 | 5.3427 | 0.0 | 50.49 Comm | 0.20742 | 0.20742 | 0.20742 | 0.0 | 1.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.3533 | 3.3533 | 3.3533 | 0.0 | 31.69 Other | | 0.01676 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 346 ave 346 max 346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95 ave 95 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95 Ave neighs/atom = 0.02375 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 252.89268560006, Press = 41.2402661312867 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.19 | 18.19 | 18.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 252.94034 -0.13980803 0 130.60792 0.33634674 4.161966e+08 49000 253.16474 -0.17095331 0 130.69277 0.28674549 4.8719365e+08 Loop time of 11.3601 on 1 procs for 1000 steps with 4000 atoms Performance: 7.606 ns/day, 3.156 hours/ns, 88.028 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5533 | 2.5533 | 2.5533 | 0.0 | 22.48 Neigh | 5.7994 | 5.7994 | 5.7994 | 0.0 | 51.05 Comm | 0.097135 | 0.097135 | 0.097135 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.7287 | 2.7287 | 2.7287 | 0.0 | 24.02 Other | | 0.1815 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78 ave 78 max 78 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78 Ave neighs/atom = 0.0195 Neighbor list builds = 69 Dangerous builds = 0 flag: Temp = 252.893957997444, Press = 40.3121410138256 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 253.16474 -0.17095331 0 130.69277 0.28674549 4.8719365e+08 50000 258.10364 -0.11354399 0 133.30315 0.24938402 5.7028519e+08 Loop time of 11.5171 on 1 procs for 1000 steps with 4000 atoms Performance: 7.502 ns/day, 3.199 hours/ns, 86.827 timesteps/s 33.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6149 | 1.6149 | 1.6149 | 0.0 | 14.02 Neigh | 6.3294 | 6.3294 | 6.3294 | 0.0 | 54.96 Comm | 0.0076714 | 0.0076714 | 0.0076714 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.3147 | 3.3147 | 3.3147 | 0.0 | 28.78 Other | | 0.2503 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 325 ave 325 max 325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59 ave 59 max 59 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59 Ave neighs/atom = 0.01475 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 252.910150714573, Press = 39.4241938361478 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.94 | 22.94 | 22.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 258.10364 -0.11354399 0 133.30315 0.24938402 5.7028519e+08 51000 254.3965 -0.1093986 0 131.39103 0.21020607 6.6720324e+08 Loop time of 13.2677 on 1 procs for 1000 steps with 4000 atoms Performance: 6.512 ns/day, 3.685 hours/ns, 75.371 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6837 | 1.6837 | 1.6837 | 0.0 | 12.69 Neigh | 8.0257 | 8.0257 | 8.0257 | 0.0 | 60.49 Comm | 0.075013 | 0.075013 | 0.075013 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.1907 | 3.1907 | 3.1907 | 0.0 | 24.05 Other | | 0.2926 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 303 ave 303 max 303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49 ave 49 max 49 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49 Ave neighs/atom = 0.01225 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.911978621769, Press = 38.5739132188687 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.78 | 26.78 | 26.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 254.3965 -0.1093986 0 131.39103 0.21020607 6.6720324e+08 52000 249.76393 -0.087771273 0 129.01803 0.17634181 7.8055769e+08 Loop time of 16.3252 on 1 procs for 1000 steps with 4000 atoms Performance: 5.292 ns/day, 4.535 hours/ns, 61.255 timesteps/s 27.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1908 | 2.1908 | 2.1908 | 0.0 | 13.42 Neigh | 10.54 | 10.54 | 10.54 | 0.0 | 64.56 Comm | 0.097292 | 0.097292 | 0.097292 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.4832 | 3.4832 | 3.4832 | 0.0 | 21.34 Other | | 0.01398 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 281 ave 281 max 281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 0.012 Neighbor list builds = 78 Dangerous builds = 0 flag: Temp = 252.922444256848, Press = 37.7590491942605 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.88 | 29.88 | 29.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 249.76393 -0.087771273 0 129.01803 0.17634181 7.8055769e+08 53000 253.755 -0.082147251 0 131.08668 0.15328877 9.1279365e+08 Loop time of 17.3684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.975 ns/day, 4.825 hours/ns, 57.576 timesteps/s 29.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2303 | 2.2303 | 2.2303 | 0.0 | 12.84 Neigh | 11.745 | 11.745 | 11.745 | 0.0 | 67.62 Comm | 0.072652 | 0.072652 | 0.072652 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.1483 | 3.1483 | 3.1483 | 0.0 | 18.13 Other | | 0.1721 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39 ave 39 max 39 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39 Ave neighs/atom = 0.00975 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 252.929989514197, Press = 36.9774804994633 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 34.14 | 34.14 | 34.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 253.755 -0.082147251 0 131.08668 0.15328877 9.1279365e+08 54000 254.08724 -0.087379794 0 131.25319 0.1313907 1.066971e+09 Loop time of 20.1385 on 1 procs for 1000 steps with 4000 atoms Performance: 4.290 ns/day, 5.594 hours/ns, 49.656 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9025 | 1.9025 | 1.9025 | 0.0 | 9.45 Neigh | 14.326 | 14.326 | 14.326 | 0.0 | 71.14 Comm | 0.028 | 0.028 | 0.028 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.442 | 3.442 | 3.442 | 0.0 | 17.09 Other | | 0.4402 | | | 2.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 239 ave 239 max 239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35 ave 35 max 35 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35 Ave neighs/atom = 0.00875 Neighbor list builds = 86 Dangerous builds = 0 flag: Temp = 252.923764846079, Press = 36.227253208174 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 38.36 | 38.36 | 38.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 254.08724 -0.087379794 0 131.25319 0.1313907 1.066971e+09 55000 251.95476 -0.11109341 0 130.12717 0.11133429 1.2472716e+09 Loop time of 22.1387 on 1 procs for 1000 steps with 4000 atoms Performance: 3.903 ns/day, 6.150 hours/ns, 45.170 timesteps/s 28.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2355 | 1.2355 | 1.2355 | 0.0 | 5.58 Neigh | 16.758 | 16.758 | 16.758 | 0.0 | 75.70 Comm | 0.16624 | 0.16624 | 0.16624 | 0.0 | 0.75 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.8518 | 3.8518 | 3.8518 | 0.0 | 17.40 Other | | 0.1269 | | | 0.57 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: 29 ave 29 max 29 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29 Ave neighs/atom = 0.00725 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.929098531391, Press = 35.5065734456418 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.05 | 44.05 | 44.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 251.95476 -0.11109341 0 130.12717 0.11133429 1.2472716e+09 56000 254.5234 -0.066408109 0 131.49962 0.096377603 1.4574463e+09 Loop time of 24.6752 on 1 procs for 1000 steps with 4000 atoms Performance: 3.501 ns/day, 6.854 hours/ns, 40.527 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3584 | 1.3584 | 1.3584 | 0.0 | 5.51 Neigh | 19.331 | 19.331 | 19.331 | 0.0 | 78.34 Comm | 0.072803 | 0.072803 | 0.072803 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.8102 | 3.8102 | 3.8102 | 0.0 | 15.44 Other | | 0.1025 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 220 ave 220 max 220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28 ave 28 max 28 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28 Ave neighs/atom = 0.007 Neighbor list builds = 93 Dangerous builds = 27 flag: Temp = 252.932296725931, Press = 34.8137561721361 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.55 | 51.55 | 51.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 254.5234 -0.066408109 0 131.49962 0.096377603 1.4574463e+09 57000 254.64363 -0.07920192 0 131.54898 0.082503781 1.7026314e+09 Loop time of 28.7572 on 1 procs for 1000 steps with 4000 atoms Performance: 3.004 ns/day, 7.988 hours/ns, 34.774 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 5.28 Neigh | 22.931 | 22.931 | 22.931 | 0.0 | 79.74 Comm | 0.61443 | 0.61443 | 0.61443 | 0.0 | 2.14 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 3.4534 | 3.4534 | 3.4534 | 0.0 | 12.01 Other | | 0.2402 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 217 ave 217 max 217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25 ave 25 max 25 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25 Ave neighs/atom = 0.00625 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.928708978371, Press = 34.1472462183743 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 57.92 | 57.92 | 57.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 254.64363 -0.07920192 0 131.54898 0.082503781 1.7026314e+09 58000 256.80582 -0.041675303 0 132.70416 0.071269128 1.9891183e+09 Loop time of 31.04 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.622 hours/ns, 32.217 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3906 | 2.3906 | 2.3906 | 0.0 | 7.70 Neigh | 24.865 | 24.865 | 24.865 | 0.0 | 80.11 Comm | 0.99782 | 0.99782 | 0.99782 | 0.0 | 3.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.6642 | 2.6642 | 2.6642 | 0.0 | 8.58 Other | | 0.1223 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23 ave 23 max 23 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23 Ave neighs/atom = 0.00575 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.937966006543, Press = 33.505604024667 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 67.04 | 67.04 | 67.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 256.80582 -0.041675303 0 132.70416 0.071269128 1.9891183e+09 59000 256.07108 0.019462012 0 132.3855 0.061038353 2.3220825e+09 Loop time of 33.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.358 hours/ns, 29.684 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4496 | 1.4496 | 1.4496 | 0.0 | 4.30 Neigh | 28.501 | 28.501 | 28.501 | 0.0 | 84.60 Comm | 1.0437 | 1.0437 | 1.0437 | 0.0 | 3.10 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 2.6814 | 2.6814 | 2.6814 | 0.0 | 7.96 Other | | 0.01227 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 183 ave 183 max 183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.918519601435, Press = 32.8874730107702 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 76.32 | 76.32 | 76.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 256.07108 0.019462012 0 132.3855 0.061038353 2.3220825e+09 60000 251.17879 -0.02953987 0 129.80762 0.051128513 2.7112451e+09 Loop time of 38.1672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.602 hours/ns, 26.200 timesteps/s 28.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4621 | 1.4621 | 1.4621 | 0.0 | 3.83 Neigh | 31.747 | 31.747 | 31.747 | 0.0 | 83.18 Comm | 1.1263 | 1.1263 | 1.1263 | 0.0 | 2.95 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.4895 | 3.4895 | 3.4895 | 0.0 | 9.14 Other | | 0.3423 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 178 ave 178 max 178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.913072783918, Press = 32.2916135114498 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 88.27 | 88.27 | 88.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 251.17879 -0.02953987 0 129.80762 0.051128513 2.7112451e+09 61000 252.14864 -0.021360531 0 130.31713 0.043985137 3.1636737e+09 Loop time of 41.0864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.103 ns/day, 11.413 hours/ns, 24.339 timesteps/s 29.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2674 | 1.2674 | 1.2674 | 0.0 | 3.08 Neigh | 34.357 | 34.357 | 34.357 | 0.0 | 83.62 Comm | 1.1689 | 1.1689 | 1.1689 | 0.0 | 2.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.9469 | 3.9469 | 3.9469 | 0.0 | 9.61 Other | | 0.3463 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.898144826769, Press = 31.7168529010029 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 102.5 | 102.5 | 102.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 252.14864 -0.021360531 0 130.31713 0.043985137 3.1636737e+09 62000 255.07778 -0.014352011 0 131.83824 0.038142669 3.6909201e+09 Loop time of 45.329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.591 hours/ns, 22.061 timesteps/s 29.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5857 | 1.5857 | 1.5857 | 0.0 | 3.50 Neigh | 38.768 | 38.768 | 38.768 | 0.0 | 85.53 Comm | 1.2475 | 1.2475 | 1.2475 | 0.0 | 2.75 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 3.5311 | 3.5311 | 3.5311 | 0.0 | 7.79 Other | | 0.1969 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.882479017427, Press = 31.1621048350701 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 120.4 | 120.4 | 120.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 255.07778 -0.014352011 0 131.83824 0.038142669 3.6909201e+09 63000 253.32145 -0.011301004 0 130.93343 0.032470589 4.3065424e+09 Loop time of 52.8814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.689 hours/ns, 18.910 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1524 | 2.1524 | 2.1524 | 0.0 | 4.07 Neigh | 45.98 | 45.98 | 45.98 | 0.0 | 86.95 Comm | 1.4647 | 1.4647 | 1.4647 | 0.0 | 2.77 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.9785 | 2.9785 | 2.9785 | 0.0 | 5.63 Other | | 0.3054 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 133 ave 133 max 133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.874050800189, Press = 30.62635398796 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 136.7 | 136.7 | 136.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 253.32145 -0.011301004 0 130.93343 0.032470589 4.3065424e+09 64000 256.58638 -0.014591884 0 132.61781 0.028183717 5.0247052e+09 Loop time of 60.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.902 hours/ns, 16.435 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4193 | 2.4193 | 2.4193 | 0.0 | 3.98 Neigh | 53.338 | 53.338 | 53.338 | 0.0 | 87.66 Comm | 1.6527 | 1.6527 | 1.6527 | 0.0 | 2.72 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.3346 | 3.3346 | 3.3346 | 0.0 | 5.48 Other | | 0.102 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0istogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.785469296405, Press = 32.1127892864137 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 168.1 | 168.1 | 168.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 272.77007 -0.013635606 0 140.9843 0.028394874 5.3031332e+09 65000 275.934 -0.0012936534 0 142.63212 0.024629543 6.1853468e+09 Loop time of 67.2312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.675 hours/ns, 14.874 timesteps/s 28.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1011 | 2.1011 | 2.1011 | 0.0 | 3.13 Neigh | 59.975 | 59.975 | 59.975 | 0.0 | 89.21 Comm | 1.9362 | 1.9362 | 1.9362 | 0.0 | 2.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.8075 | 2.8075 | 2.8075 | 0.0 | 4.18 Other | | 0.4112 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 125 ave 125 max 125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.801800945974, Press = 31.578906031841 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 194.6 | 194.6 | 194.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 275.934 -0.0012936534 0 142.63212 0.024629543 6.1853468e+09 66000 279.50933 -0.00034790623 0 144.48119 0.021386677 7.2157515e+09 Loop time of 76.5172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.255 hours/ns, 13.069 timesteps/s 28.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1091 | 2.1091 | 2.1091 | 0.0 | 2.76 Neigh | 68.408 | 68.408 | 68.408 | 0.0 | 89.40 Comm | 2.5589 | 2.5589 | 2.5589 | 0.0 | 3.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.1641 | 3.1641 | 3.1641 | 0.0 | 4.14 Other | | 0.2767 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 123 ave 123 max 123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 272.83349018202, Press = 31.0624381438847 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 223.9 | 223.9 | 223.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 279.50933 -0.00034790623 0 144.48119 0.021386677 7.2157515e+09 67000 265.06947 -3.0645413e-05 0 137.01738 0.017399816 8.411007e+09 Loop time of 95.9829 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.662 hours/ns, 10.419 timesteps/s 27.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0943 | 2.0943 | 2.0943 | 0.0 | 2.18 Neigh | 87.53 | 87.53 | 87.53 | 0.0 | 91.19 Comm | 3.1571 | 3.1571 | 3.1571 | 0.0 | 3.29 Outp 0.0 | 0.00 Modify | 3.2067 | 3.2067 | 3.2067 | 0.0 | 3.20 Other | | 0.2623 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 133 ave 133 max 133 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 = 332.736198713133, Press = 36.4894892359757 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 287.2 | 287.2 | 287.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 334.44641 -0.012694412 0 172.86644 0.019783295 9.331549e+09 68000 336.57251 -0.0046407134 0 173.9735 0.017096762 1.0868095e+10 Loop time of 115.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.955 hours/ns, 8.693 timesteps/s 27.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1064 | 2.1064 | 2.1064 | 0.0 | 1.83 Neigh | 105.33 | 105.33 | 105.33 | 0.0 | 91.56 Comm | 4.3239 | 4.3239 | 4.3239 | 0.0 | 3.76 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 3.0208 | 3.0208 | 3.0208 | 0.0 | 2.63 Other | | 0.2565 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 126 ave 126 max 126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.74178302629, Press = 35.9114984337642 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 338.4 | 338.4 | 338.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 336.57251 -0.0046407134 0 173.9735 0.017096762 1.0868095e+10 69000 328.30371 -0.0071042232 0 169.6968 0.014316846 1.2658735e+10 Loop time of 141.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.612 ns/day, 39.227 hours/ns, 7.081 timesteps/s 25.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1278 | 2.1278 | 2.1278 | 0.0 | 1.51 Neigh | 129.81 | 129.81 | 129.81 | 0.0 | 91.92 Comm | 5.062 | 5.062 | 5.062 | 0.0 | 3.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.8398 | 3.8398 | 3.8398 | 0.0 | 2.72 Other | | 0.3829 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.756058823137, Press = 35.3515017824202 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 390.6 | 390.6 | 390.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 328.30371 -0.0071042232 0 169.6968 0.014316846 1.2658735e+10 70000 335.94721 -0.0073875126 0 173.64753 0.012584142 1.4737465e+10 Loop time of 177.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.285 hours/ns, 5.636 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2792 | 1.2792 | 1.2792 | 0.0 | 0.72 Neigh | 166.24 | 166.24 | 166.24 | 0.0 | 93.69 Comm | 6.0244 | 6.0244 | 6.0244 | 0.0 | 3.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.6686 | 3.6686 | 3.6686 | 0.0 | 2.07 Other | | 0.216 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 103 ave 103 max 103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.763136368937, Press = 34.8086749456559 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 456.1 | 456.1 | 456.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 335.94721 -0.0073875126 0 173.64753 0.012584142 1.4737465e+10 71000 334.78825 -0.0080076 0 173.04783 0.01077388 1.7154488e+10 Loop time of 214.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.710 hours/ns, 4.652 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1512 | 2.1512 | 2.1512 | 0.0 | 1.00 Neigh | 202.18 | 202.18 | 202.18 | 0.0 | 94.06 Comm | 6.5916 | 6.5916 | 6.5916 | 0.0 | 3.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.9496 | 3.9496 | 3.9496 | 0.0 | 1.84 Other | | 0.08166 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 94 ave 94 max 94 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 332.763295465097, Press = 34.2822435742739 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 522.6 | 522.6 | 522.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 334.78825 -0.0080076 0 173.04783 0.01077388 1.7154488e+10 72000 333.1769 -0.0010664892 0 172.22184 0.009213617 1.9964935e+10 Loop time of 224.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.343 hours/ns, 4.456 timesteps/s 24.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1263 | 2.1263 | 2.1263 | 0.0 | 0.95 Neigh | 211.06 | 211.06 | 211.06 | 0.0 | 94.04 Comm | 7.9374 | 7.9374 | 7.9374 | 0.0 | 3.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.2496 | 3.2496 | 3.2496 | 0.0 | 1.45 Other | | 0.0571 | | | 0.03 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.764861944915, Press = 33.7714789360824 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 611.9 | 611.9 | 611.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 333.1769 -0.0010664892 0 172.22184 0.009213617 1.9964935e+10 73000 337.50474 -0.008273958 0 174.45175 0.0080197295 2.3232397e+10 Loop time of 263.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.232 hours/ns, 3.793 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8655 | 1.8655 | 1.8655 | 0.0 | 0.71 Neigh | 250.18 | 250.18 | 250.18 | 0.0 | 94.90 Comm | 7.926 | 7.926 | 7.926 | 0.0 | 3.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.3828 | 3.3828 | 3.3828 | 0.0 | 1.28 Other | | 0.2808 | | | 0.11 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: 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 = 332.764317168351, Press = 33.2756941329661 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 707.3 | 707.3 | 707.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 337.50474 -0.008273958 0 174.45175 0.0080197295 2.3232397e+10 74000 322.4492 -0.0065925885 0 166.67105 0.0065847291 2.7033693e+10 Loop time of 310.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.278 ns/day, 86.235 hours/ns, 3.221 timesteps/s 23.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.538 | 2.538 | 2.538 | 0.0 | 0.82 Neigh | 294.89 | 294.89 | 294.89 | 0.0 | 94.99 Comm | 9.4767 | 9.4767 | 9.4767 | 0.0 | 3.05 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.4186 | 3.4186 | 3.4186 | 0.0 | 1.10 Other | | 0.1222 | | | 0.04 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: 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 = 332.764285139929, Press = 32.794241757811 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 824.4 | 824.4 | 824.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 322.4492 -0.0065925885 0 166.67105 0.0065847291 2.7033693e+10 75000 330.45567 -0.009781013 0 170.8065 0.0058031369 3.1436138e+10 Loop time of 354.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.598 hours/ns, 2.817 timesteps/s 23.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7799 | 1.7799 | 1.7799 | 0.0 | 0.50 Neigh | 338.43 | 338.43 | 338.43 | 0.0 | 95.34 Comm | 10.686 | 10.686 | 10.686 | 0.0 | 3.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 3.7118 | 3.7118 | 3.7118 | 0.0 | 1.05 Other | | 0.3484 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 84 ave 84 max 84 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 = 332.749309896138, Press = 32.326510574951 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 949.3 | 949.3 | 949.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 330.45567 -0.009781013 0 170.8065 0.0058031369 3.1436138e+10 76000 333.75636 -0.00050781866 0 172.52193 0.005040312 3.6559568e+10 Loop time of 431.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.806 hours/ns, 2.319 timesteps/s 23.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6933 | 1.6933 | 1.6933 | 0.0 | 0.39 Neigh | 411.94 | 411.94 | 411.94 | 0.0 | 95.51 Comm | 13.602 | 13.602 | 13.602 | 0.0 | 3.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.9654 | 3.9654 | 3.9654 | 0.0 | 0.92 Other | | 0.1021 | | | 0.02 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: 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 = 332.743082677582, Press = 31.8719241387881 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1096 | 1096 | 1096 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 333.75636 -0.00050781866 0 172.52193 0.005040312 3.6559568e+10 77000 336.83059 0 0 174.11154 0.004373137 4.2525906e+10 Loop time of 556.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.597 hours/ns, 1.797 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8762 | 1.8762 | 1.8762 | 0.0 | 0.34 Neigh | 535.9 | 535.9 | 535.9 | 0.0 | 96.29 Comm | 14.406 | 14.406 | 14.406 | 0.0 | 2.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.2387 | 4.2387 | 4.2387 | 0.0 | 0.76 Other | | 0.1225 | | | 0.02 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 = 332.749449039255, Press = 31.4299372344287 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1285 | 1285 | 1285 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 336.83059 0 0 174.11154 0.004373137 4.2525906e+10 78000 326.26418 0 0 168.64965 0.0036415412 4.9467427e+10 Loop time of 581.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.403 hours/ns, 1.721 timesteps/s 23.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1815 | 2.1815 | 2.1815 | 0.0 | 0.38 Neigh | 556.56 | 556.56 | 556.56 | 0.0 | 95.79 Comm | 18.78 | 18.78 | 18.78 | 0.0 | 3.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.3836 | 3.3836 | 3.3836 | 0.0 | 0.58 Other | | 0.1442 | | | 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: 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 = 332.75865519577, Press = 31.0000340708022 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1489 | 1489 | 1489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 326.26418 0 0 168.64965 0.0036415412 4.9467427e+10 79000 324.87925 0 0 167.93376 0.0031197975 5.7495084e+10 Loop time of 728.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.319 hours/ns, 1.373 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5457 | 1.5457 | 1.5457 | 0.0 | 0.21 Neigh | 702.86 | 702.86 | 702.86 | 0.0 | 96.50 Comm | 20.469 | 20.469 | 20.469 | 0.0 | 2.81 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 2.8168 | 2.8168 | 2.8168 | 0.0 | 0.39 Other | | 0.6552 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 72 ave 72 max 72 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 = 332.742466011151, Press = 30.5817263839222 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1733 | 1733 | 1733 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 324.87925 0 0 167.93376 0.0031197975 5.7495084e+10 80000 333.57205 -0.0080721755 0 172.4191 0.0027561567 6.6813908e+10 Loop time of 808.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.107 ns/day, 224.590 hours/ns, 1.237 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2507 | 1.2507 | 1.2507 | 0.0 | 0.15 Neigh | 779.07 | 779.07 | 779.07 | 0.0 | 96.36 Comm | 24.544 | 24.544 | 24.544 | 0.0 | 3.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.6033 | 3.6033 | 3.6033 | 0.0 | 0.45 Other | | 0.05745 | | | 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: 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 = 332.730143970993, Press = 30.1745523657241 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2009 | 2009 | 2009 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 333.57205 -0.0080721755 0 172.4191 0.0027561567 6.6813908e+10 81000 333.6829 -0.0136252 0 172.47084 0.0023714746 7.7681015e+10 Loop time of 993.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.087 ns/day, 276.088 hours/ns, 1.006 timesteps/s 21.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2816 | 2.2816 | 2.2816 | 0.0 | 0.23 Neigh | 963.83 | 963.83 | 963.83 | 0.0 | 96.97 Comm | 24.273 | 24.273 | 24.273 | 0.0 | 2.44 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 3.3745 | 3.3745 | 3.3745 | 0.0 | 0.34 Other | | 0.155 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 55 ave 55 max 55 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 332.734758067409, Press = 29.778074083263 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2331 | 2331 | 2331 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 333.6829 -0.0136252 0 172.47084 0.0023714746 7.7681015e+10 82000 338.47094 -0.0011315178 0 174.95833 0.0020693817 9.030321e+10 Loop time of 1161.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.074 ns/day, 322.687 hours/ns, 0.861 timesteps/s 21.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.828 | 1.828 | 1.828 | 0.0 | 0.16 Neigh | 1126 | 1126 | 1126 | 0.0 | 96.93 Comm | 30.45 | 30.45 | 30.45 | 0.0 | 2.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 3.1543 | 3.1543 | 3.1543 | 0.0 | 0.27 Other | | 0.2329 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 57 ave 57 max 57 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 = 332.743173181879, Press = 29.3918759601741 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2712 | 2712 | 2712 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 338.47094 -0.0011315178 0 174.95833 0.0020693817 9.030321e+10 83000 324.90836 -0.010024737 0 167.93878 0.0017091894 1.0493948e+11 Loop time of 1726.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 479.504 hours/ns, 0.579 timesteps/s 16.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3186 | 1.3186 | 1.3186 | 0.0 | 0.08 Neigh | 1673.6 | 1673.6 | 1673.6 | 0.0 | 96.95 Comm | 45.962 | 45.962 | 45.962 | 0.0 | 2.66 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 5.1899 | 5.1899 | 5.1899 | 0.0 | 0.30 Other | | 0.1023 | | | 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: 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 = 332.738483929831, Press = 29.015563668369 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3143 | 3143 | 3143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 324.90836 -0.010024737 0 167.93878 0.0017091894 1.0493948e+11 84000 333.47251 -6.882321e-05 0 172.37565 0.0015109112 1.218581e+11 Loop time of 2671.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.032 ns/day, 742.189 hours/ns, 0.374 timesteps/s 12.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3019 | 3.3019 | 3.30 0.0 | 0.11 Neigh | 2294.2 | 2294.2 | 2294.2 | 0.0 | 96.93 Comm | 64.391 | 64.391 | 64.391 | 0.0 | 2.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.3878 | 5.3878 | 5.3878 | 0.0 | 0.23 Other | | 0.3099 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 50 ave 50 max 50 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 = 292.859751829199, Press = 25.5757604947776 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3475 | 3475 | 3475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 284.18901 0 0 146.90052 0.0013499511 1.1623165e+11 85000 293.10384 0 0 151.50869 0.0011983531 1.3504293e+11 Loop time of 3202.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.027 ns/day, 889.636 hours/ns, 0.312 timesteps/s 11.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4108 | 3.4108 | 3.4108 | 0.0 | 0.11 Neigh | 3115 | 3115 | 3115 | 0.0 | 97.26 Comm | 78.052 | 78.052 | 78.052 | 0.0 | 2.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.6692 | 5.6692 | 5.6692 | 0.0 | 0.18 Other | | 0.5334 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.853143835599, Press = 25.2564787035893 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4029 | 4029 | 4029 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 293.10384 0 0 151.50869 0.0011983531 1.3504293e+11 86000 292.72569 0 0 151.31322 0.0010297086 1.5695735e+11 Loop time of 4107.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.021 ns/day, 1140.991 hours/ns, 0.243 timesteps/s 10.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1134 | 3.1134 | 3.1134 | 0.0 | 0.08 Neigh | 4001.1 | 4001.1 | 4001.1 | 0.0 | 97.41 Comm | 96.82 | 96.82 | 96.82 | 0.0 | 2.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 6.0014 | 6.0014 | 6.0014 | 0.0 | 0.15 Other | | 0.5455 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.856053534036, Press = 24.9450685115221 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4678 | 4678 | 4678 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 292.72569 0 0 151.31322 0.0010297086 1.5695735e+11 87000 294.77216 0 0 152.37107 0.00089265303 1.8232194e+11 Loop time of 5262.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.016 ns/day, 1461.778 hours/ns, 0.190 timesteps/s hours/ns, 0.228 timesteps/s 10.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2523 | 2.2523 | 2.2523 | 0.0 | 0.05 Neigh | 4259.6 | 4259.6 | 4259.6 | 0.0 | 97.07 Comm | 120.58 | 120.58 | 120.58 | 0.0 | 2.75 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 5.4329 | 5.4329 | 5.4329 | 0.0 | 0.12 Other | | 0.4752 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 43 ave 43 max 43 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 = 252.821445832283, Press = 21.6759701327197 Setting up Verlet run ... Unit style : metal Current step : 87000 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 87000 253.9315 0 0 131.26007 0.00084389986 1.6613488e+11 88000 246.60388 0 0 127.47234 0.00070520851 1.930712e+11 Loop time of 6387.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.014 ns/day, 1774.211 hours/ns, 0.157 timesteps/s 8.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9317 | 3.9317 | 3.9317 | 0.0 | 0.06 Neigh | 6202.3 | 6202.3 | 6202.3 | 0.0 | 97.11 Comm | 173.03 | 173.03 | 173.03 | 0.0 | 2.71 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 7.7511 | 7.7511 | 7.7511 | 0.0 | 0.12 Other | | 0.1731 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 42 ave 42 max 42 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 = 252.814017921803, Press = 21.4151374945264 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5746 | 5746 | 5746 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 246.60388 0 0 127.47234 0.00070520851 1.930712e+11 89000 253.43004 0 0 131.00086 0.00062391384 2.2426867e+11 Loop time of 8822.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.010 ns/day, 2450.780 hours/ns, 0.113 timesteps/s 7.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0268 | 7.0268 | 7.0268 | 0.0 | 0.08 Neigh | 8610.3 | 8610.3 | 8610.3 | 0.0 | 97.59 Comm | 197.38 | 197.38 | 197.38 | 0.0 | 2.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 7.8881 | 7.8881 | 7.8881 | 0.0 | 0.09 Other | | 0.2199 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 43 ave 43 max 43 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 = 252.80280674283, Press = 21.1605064744895 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6679 | 6679 | 6679 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 253.43004