LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93959 4.93959 4.93959 Created orthogonal box = (0 0 0) to (49.3959 49.3959 49.3959) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -8067.5857 0 -7895.3767 1526.177 120523.51 1000 334.22121 -7873.4246 0 -7700.6619 -131.38436 122887.83 Loop time of 547.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.158 ns/day, 151.998 hours/ns, 1.828 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 541.15 | 541.15 | 541.15 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.59 | 1.59 | 1.59 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.653 | 3.653 | 3.653 | 0.0 | 0.67 Other | | 0.793 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 622448 ave 622448 max 622448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 622448 Ave neighs/atom = 155.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 334.22121 -7873.4246 0 -7700.6619 -131.38436 122887.83 2000 320.48336 -7896.2102 0 -7730.5487 -205.33725 122656.55 Loop time of 638.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.416 hours/ns, 1.566 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 630.56 | 630.56 | 630.56 | 0.0 | 98.73 Neigh | 0.70553 | 0.70553 | 0.70553 | 0.0 | 0.11 Comm | 1.2393 | 1.2393 | 1.2393 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.3784 | 5.3784 | 5.3784 | 0.0 | 0.84 Other | | 0.8128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8222 ave 8222 max 8222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590821 ave 590821 max 590821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590821 Ave neighs/atom = 147.705 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 320.48336 -7896.2102 0 -7730.5487 -205.33725 122656.55 3000 331.8692 -7887.0533 0 -7715.5063 403.21348 122591.99 Loop time of 635.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.438 hours/ns, 1.574 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 628.37 | 628.37 | 628.37 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2115 | 1.2115 | 1.2115 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.7549 | 4.7549 | 4.7549 | 0.0 | 0.75 Other | | 0.8422 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205 ave 8205 max 8205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590511 ave 590511 max 590511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590511 Ave neighs/atom = 147.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 331.8692 -7887.0533 0 -7715.5063 403.21348 122591.99 4000 343.28627 -7892.4337 0 -7714.9852 160.35685 122624.32 Loop time of 635.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.652 hours/ns, 1.572 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 628.22 | 628.22 | 628.22 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3756 | 1.3756 | 1.3756 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.1096 | 5.1096 | 5.1096 | 0.0 | 0.80 Other | | 1.243 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8249 ave 8249 max 8249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590991 ave 590991 max 590991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590991 Ave neighs/atom = 147.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 343.28627 -7892.4337 0 -7714.9852 160.35685 122624.32 5000 336.54451 -7889.1329 0 -7715.1692 -303.74499 122789.62 Loop time of 633.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 175.874 hours/ns, 1.579 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 625.59 | 625.59 | 625.59 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9868 | 1.9868 | 1.9868 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.5384 | 4.5384 | 4.5384 | 0.0 | 0.72 Other | | 1.033 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8216 ave 8216 max 8216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590328 ave 590328 max 590328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590328 Ave neighs/atom = 147.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.110720400348, Press = 72.9611233378044 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 336.54451 -7889.1329 0 -7715.1692 -303.74499 122789.62 6000 324.85775 -7891.5649 0 -7723.6422 609.40466 122472.99 Loop time of 636.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.916 hours/ns, 1.570 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 628.03 | 628.03 | 628.03 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4816 | 1.4816 | 1.4816 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 5.964 | 5.964 | 5.964 | 0.0 | 0.94 Other | | 1.425 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8222 ave 8222 max 8222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 589736 ave 589736 max 589736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589736 Ave neighs/atom = 147.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455930046528, Press = -11.5749869449696 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 324.85775 -7891.5649 0 -7723.6422 609.40466 122472.99 7000 332.70557 -7890.8397 0 -7718.8604 -441.80099 122801.21 Loop time of 634.035 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.121 hours/ns, 1.577 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 626.86 | 626.86 | 626.86 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1226 | 1.1226 | 1.1226 | 0.0 | 0.18 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 4.585 | 4.585 | 4.585 | 0.0 | 0.72 Other | | 1.47 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591296 ave 591296 max 591296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591296 Ave neighs/atom = 147.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.655932705223, Press = 9.20606476809628 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 332.70557 -7890.8397 0 -7718.8604 -441.80099 122801.21 8000 333.73065 -7890.7569 0 -7718.2478 165.54263 122622.01 Loop time of 633.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 175.969 hours/ns, 1.579 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.88 | 623.88 | 623.88 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9501 | 1.9501 | 1.9501 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 6.0948 | 6.0948 | 6.0948 | 0.0 | 0.96 Other | | 1.559 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8203 ave 8203 max 8203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 589502 ave 589502 max 589502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589502 Ave neighs/atom = 147.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.28222013112, Press = -3.46944770103605 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 296.91074 -7914.2424 0 -7760.7658 232.26644 122322.8 9000 288.11596 -7914.6683 0 -7765.7379 -643.84398 122563.38 Loop time of 626.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.096 hours/ns, 1.596 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 620.58 | 620.58 | 620.58 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2926 | 1.2926 | 1.2926 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.8979 | 3.8979 | 3.8979 | 0.0 | 0.62 Other | | 0.9739 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8213 ave 8213 max 8213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592305 ave 592305 max 592305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592305 Ave neighs/atom = 148.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.09365552595, Press = -2.80377860166521 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 288.11596 -7914.6683 0 -7765.7379 -643.84398 122563.38 10000 292.08496 -7907.1814 0 -7756.1994 -412.90366 122574.4 Loop time of 623.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 173.116 hours/ns, 1.605 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 614.96 | 614.96 | 614.96 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5051 | 1.5051 | 1.5051 | 0.0 | 0.24 Output | 0.089727 | 0.089727 | 0.089727 | 0.0 | 0.01 Modify | 4.9026 | 4.9026 | 4.9026 | 0.0 | 0.79 Other | | 1.755 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590593 ave 590593 max 590593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590593 Ave neighs/atom = 147.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149703358362, Press = 1.73881147810002 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 292.08496 -7907.1814 0 -7756.1994 -412.90366 122574.4 11000 294.53826 -7909.3737 0 -7757.1235 -179.92786 122492.6 Loop time of 593.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.794 hours/ns, 1.686 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 586.72 | 586.72 | 586.72 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4553 | 1.4553 | 1.4553 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.1653 | 4.1653 | 4.1653 | 0.0 | 0.70 Other | | 0.9165 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205 ave 8205 max 8205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591137 ave 591137 max 591137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591137 Ave neighs/atom = 147.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215082277617, Press = 2.25545792482825 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 294.53826 -7909.3737 0 -7757.1235 -179.92786 122492.6 12000 292.96265 -7908.8183 0 -7757.3825 12.200367 122439.06 Loop time of 588.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.546 hours/ns, 1.698 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 | 581.67 | 581.67 | 581.67 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.316 | 1.316 | 1.316 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.6882 | 4.6882 | 4.6882 | 0.0 | 0.80 Other | | 1.096 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8206 ave 8206 max 8206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591172 ave 591172 max 591172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591172 Ave neighs/atom = 147.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.170401970041, Press = 2.06070459250907 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 292.96265 -7908.8183 0 -7757.3825 12.200367 122439.06 13000 299.50451 -7916.0668 0 -7761.2495 243.42285 122311.1 Loop time of 587.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.112 hours/ns, 1.703 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 | 580.11 | 580.11 | 580.11 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90597 | 0.90597 | 0.90597 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.7701 | 4.7701 | 4.7701 | 0.0 | 0.81 Other | | 1.416 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591760 ave 591760 max 591760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591760 Ave neighs/atom = 147.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.321637115761, Press = 0.58910181685767 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 299.50451 -7916.0668 0 -7761.2495 243.42285 122311.1 14000 299.66905 -7914.1281 0 -7759.2258 112.99248 122363.66 Loop time of 585.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.593 hours/ns, 1.708 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 | 577.59 | 577.59 | 577.59 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6014 | 1.6014 | 1.6014 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 5.2288 | 5.2288 | 5.2288 | 0.0 | 0.89 Other | | 0.9201 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8217 ave 8217 max 8217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592380 ave 592380 max 592380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592380 Ave neighs/atom = 148.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.222655128407, Press = -0.675813277679792 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 299.66905 -7914.1281 0 -7759.2258 112.99248 122363.66 15000 297.47261 -7912.3368 0 -7758.5699 -580.16933 122584.98 Loop time of 577.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.418 hours/ns, 1.732 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 570.55 | 570.55 | 570.55 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95868 | 0.95868 | 0.95868 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.7205 | 4.7205 | 4.7205 | 0.0 | 0.82 Other | | 1.279 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8220 ave 8220 max 8220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592024 ave 592024 max 592024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592024 Ave neighs/atom = 148.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.38526737128, Press = -1.40525099211185 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 297.47261 -7912.3368 0 -7758.5699 -580.16933 122584.98 16000 288.17813 -7915.6252 0 -7766.6626 -290.97067 122454.48 Loop time of 575.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.772 hours/ns, 1.739 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 567.56 | 567.56 | 567.56 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4834 | 1.4834 | 1.4834 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.2599 | 5.2599 | 5.2599 | 0.0 | 0.91 Other | | 0.8741 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205 ave 8205 max 8205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590667 ave 590667 max 590667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590667 Ave neighs/atom = 147.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.34861985032, Press = 1.1327657257369 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 288.17813 -7915.6252 0 -7766.6626 -290.97067 122454.48 17000 287.05284 -7909.7904 0 -7761.4096 31.33273 122414.37 Loop time of 583.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.079 hours/ns, 1.714 timesteps/s 21.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.93 | 576.93 | 576.93 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.211 | 1.211 | 1.211 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 4.0858 | 4.0858 | 4.0858 | 0.0 | 0.70 Other | | 1.262 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201 ave 8201 max 8201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591369 ave 591369 max 591369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591369 Ave neighs/atom = 147.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.142107606587, Press = 1.48165962530714 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 287.05284 -7909.7904 0 -7761.4096 31.33273 122414.37 18000 297.60473 -7909.8718 0 -7756.0366 -175.77241 122490.08 Loop time of 542.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 150.759 hours/ns, 1.843 timesteps/s 23.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 536.21 | 536.21 | 536.21 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2075 | 1.2075 | 1.2075 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.6025 | 4.6025 | 4.6025 | 0.0 | 0.85 Other | | 0.7168 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8214 ave 8214 max 8214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591510 ave 591510 max 591510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591510 Ave neighs/atom = 147.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.231204893823, Press = 0.97465920098524 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 297.60473 -7909.8718 0 -7756.0366 -175.77241 122490.08 19000 291.60072 -7913.8812 0 -7763.1495 120.78415 122355.61 Loop time of 515.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.311 hours/ns, 1.938 timesteps/s 24.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.88 | 508.88 | 508.88 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5303 | 1.5303 | 1.5303 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.4851 | 4.4851 | 4.4851 | 0.0 | 0.87 Other | | 1.023 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8217 ave 8217 max 8217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591392 ave 591392 max 591392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591392 Ave neighs/atom = 147.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.248694635178, Press = 2.73274991276978 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 291.60072 -7913.8812 0 -7763.1495 120.78415 122355.61 20000 292.82161 -7914.5332 0 -7763.1704 684.03345 122186.09 Loop time of 504.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.160 hours/ns, 1.982 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 | 498.29 | 498.29 | 498.29 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1961 | 1.1961 | 1.1961 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 4.3042 | 4.3042 | 4.3042 | 0.0 | 0.85 Other | | 0.784 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8220 ave 8220 max 8220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592269 ave 592269 max 592269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592269 Ave neighs/atom = 148.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.306452192499, Press = 1.34434815703722 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 292.82161 -7914.5332 0 -7763.1704 684.03345 122186.09 21000 292.09484 -7915.677 0 -7764.6899 438.10138 122244.99 Loop time of 498.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.589 hours/ns, 2.004 timesteps/s 25.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 493.11 | 493.11 | 493.11 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6316 | 1.6316 | 1.6316 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.5192 | 3.5192 | 3.5192 | 0.0 | 0.71 Other | | 0.661 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8203 ave 8203 max 8203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592993 ave 592993 max 592993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592993 Ave neighs/atom = 148.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.208336934712, Press = 0.263024853434677 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 292.09484 -7915.677 0 -7764.6899 438.10138 122244.99 22000 293.5305 -7908.7379 0 -7757.0086 44.733454 122429.82 Loop time of 482.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 133.999 hours/ns, 2.073 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 475.83 | 475.83 | 475.83 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70243 | 0.70243 | 0.70243 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.8811 | 4.8811 | 4.8811 | 0.0 | 1.01 Other | | 0.9809 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8216 ave 8216 max 8216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592924 ave 592924 max 592924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592924 Ave neighs/atom = 148.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.238223487, Press = 0.88120655461039 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 293.5305 -7908.7379 0 -7757.0086 44.733454 122429.82 23000 294.14089 -7913.3725 0 -7761.3277 377.17979 122285.52 Loop time of 488.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.177 ns/day, 135.588 hours/ns, 2.049 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.03 | 482.03 | 482.03 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1001 | 1.1001 | 1.1001 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.4367 | 4.4367 | 4.4367 | 0.0 | 0.91 Other | | 0.5461 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8208 ave 8208 max 8208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591323 ave 591323 max 591323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591323 Ave neighs/atom = 147.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.284508364503, Press = 0.512472711310297 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 294.14089 -7913.3725 0 -7761.3277 377.17979 122285.52 24000 292.05743 -7913.931 0 -7762.9632 743.73913 122171.53 Loop time of 495.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.677 hours/ns, 2.018 timesteps/s 25.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 489.43 | 489.43 | 489.43 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0312 | 1.0312 | 1.0312 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.2539 | 4.2539 | 4.2539 | 0.0 | 0.86 Other | | 0.9179 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8209 ave 8209 max 8209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 592498 ave 592498 max 592498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592498 Ave neighs/atom = 148.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382816550431, Press = -0.253326032856796 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 292.05743 -7913.931 0 -7762.9632 743.73913 122171.53 25000 285.37837 -7912.2612 0 -7764.7459 102.54202 122363.61 Loop time of 459.149 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.541 hours/ns, 2.178 timesteps/s 27.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.13 | 453.13 | 453.13 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7916 | 0.7916 | 0.7916 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.8515 | 4.8515 | 4.8515 | 0.0 | 1.06 Other | | 0.3802 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 593266 ave 593266 max 593266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593266 Ave neighs/atom = 148.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.293213859586, Press = -0.539564806870898 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 285.37837 -7912.2612 0 -7764.7459 102.54202 122363.61 26000 295.10346 -7911.8193 0 -7759.277 -122.88552 122446.28 Loop time of 464.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.143 hours/ns, 2.151 timesteps/s 27.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.43 | 459.43 | 459.43 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6616 | 0.6616 | 0.6616 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.9408 | 3.9408 | 3.9408 | 0.0 | 0.85 Other | | 0.8785 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8211 ave 8211 max 8211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591881 ave 591881 max 591881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591881 Ave neighs/atom = 147.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.303389649588, Press = 0.236898462385911 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.797 | 5.797 | 5.797 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 295.10346 -7911.8193 0 -7759.277 -122.88552 122446.28 27000 288.95834 -7910.4944 0 -7761.1286 -184.46606 122473.82 Loop time of 426.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.461 hours/ns, 2.345 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 | 421.61 | 421.61 | 421.61 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1593 | 1.1593 | 1.1593 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.9194 | 2.9194 | 2.9194 | 0.0 | 0.68 Other | | 0.775 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8215 ave 8215 max 8215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 591583 ave 591583 max 591583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591583 Ave neighs/atom = 147.896 Neighbor list builds = 0 Dangerous builds = 0 122410.667161548 ALL DONE Total wall time: 4:13:59