LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -13507.605 0 -13426.69 2789.0714 30987.632 1000 309.40346 -13426.704 0 -13346.757 1924.6071 31128.783 Loop time of 584.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.148 ns/day, 162.425 hours/ns, 1.710 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 | 579.21 | 579.21 | 579.21 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0806 | 2.0806 | 2.0806 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.3991 | 2.3991 | 2.3991 | 0.0 | 0.41 Other | | 1.045 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557568 ave 557568 max 557568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557568 Ave neighs/atom = 278.784 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) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 309.40346 -13426.704 0 -13346.757 1924.6071 31128.783 2000 320.89853 -13431.755 0 -13348.838 -2148.2666 31182.982 Loop time of 649.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.133 ns/day, 180.301 hours/ns, 1.541 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 | 644.22 | 644.22 | 644.22 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0762 | 1.0762 | 1.0762 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 3.0448 | 3.0448 | 3.0448 | 0.0 | 0.47 Other | | 0.7454 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556518 ave 556518 max 556518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556518 Ave neighs/atom = 278.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 320.89853 -13431.755 0 -13348.838 -2148.2666 31182.982 3000 318.31898 -13459.791 0 -13377.541 -2089.9567 31207.03 Loop time of 627.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.138 ns/day, 174.256 hours/ns, 1.594 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 | 620.25 | 620.25 | 620.25 | 0.0 | 98.87 Neigh | 1.2882 | 1.2882 | 1.2882 | 0.0 | 0.21 Comm | 2.2344 | 2.2344 | 2.2344 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.9319 | 2.9319 | 2.9319 | 0.0 | 0.47 Other | | 0.6172 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555918 ave 555918 max 555918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555918 Ave neighs/atom = 277.959 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 318.31898 -13459.791 0 -13377.541 -2089.9567 31207.03 4000 297.04747 -13460.018 0 -13383.264 -1023.1901 31197.294 Loop time of 618.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.140 ns/day, 171.878 hours/ns, 1.616 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 | 612.44 | 612.44 | 612.44 | 0.0 | 98.98 Neigh | 0.70145 | 0.70145 | 0.70145 | 0.0 | 0.11 Comm | 2.1093 | 2.1093 | 2.1093 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.9896 | 2.9896 | 2.9896 | 0.0 | 0.48 Other | | 0.521 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8455 ave 8455 max 8455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556479 ave 556479 max 556479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556479 Ave neighs/atom = 278.24 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 297.04747 -13460.018 0 -13383.264 -1023.1901 31197.294 5000 307.96917 -13457.905 0 -13378.328 -292.79976 31195.873 Loop time of 619.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.139 ns/day, 172.063 hours/ns, 1.614 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 | 614.28 | 614.28 | 614.28 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2247 | 1.2247 | 1.2247 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 3.3269 | 3.3269 | 3.3269 | 0.0 | 0.54 Other | | 0.597 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556263 ave 556263 max 556263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556263 Ave neighs/atom = 278.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.767199080108, Press = 129.051315903528 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 307.96917 -13457.905 0 -13378.328 -292.79976 31195.873 6000 315.5956 -13458.646 0 -13377.099 -161.11815 31190.485 Loop time of 617.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.140 ns/day, 171.531 hours/ns, 1.619 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 | 613.37 | 613.37 | 613.37 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3262 | 1.3262 | 1.3262 | 0.0 | 0.21 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 2.1759 | 2.1759 | 2.1759 | 0.0 | 0.35 Other | | 0.6383 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556115 ave 556115 max 556115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556115 Ave neighs/atom = 278.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.169481423538, Press = 35.0850647301061 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 315.5956 -13458.646 0 -13377.099 -161.11815 31190.485 7000 313.7455 -13457.538 0 -13376.469 3538.7966 31157.334 Loop time of 620.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.139 ns/day, 172.383 hours/ns, 1.611 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 | 616.11 | 616.11 | 616.11 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5229 | 1.5229 | 1.5229 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.53 | 2.53 | 2.53 | 0.0 | 0.41 Other | | 0.4134 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8517 ave 8517 max 8517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556127 ave 556127 max 556127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556127 Ave neighs/atom = 278.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.660879209372, Press = 19.5952128560098 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 313.7455 -13457.538 0 -13376.469 3538.7966 31157.334 8000 311.57836 -13454.599 0 -13374.09 2934.8735 31160.935 Loop time of 612.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 170.207 hours/ns, 1.632 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 | 608.02 | 608.02 | 608.02 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9962 | 1.9962 | 1.9962 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.2977 | 2.2977 | 2.2977 | 0.0 | 0.37 Other | | 0.4345 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8505 ave 8505 max 8505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556692 ave 556692 max 556692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556692 Ave neighs/atom = 278.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.997271620395, Press = -1.45648111226802 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 311.57836 -13454.599 0 -13374.09 2934.8735 31160.935 9000 314.02106 -13458.49 0 -13377.35 -493.27928 31198.707 Loop time of 606.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.142 ns/day, 168.461 hours/ns, 1.649 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 | 601.31 | 601.31 | 601.31 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9752 | 1.9752 | 1.9752 | 0.0 | 0.33 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 2.745 | 2.745 | 2.745 | 0.0 | 0.45 Other | | 0.4299 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8533 ave 8533 max 8533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555591 ave 555591 max 555591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555591 Ave neighs/atom = 277.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428947728945, Press = -6.95839529139702 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 314.02106 -13458.49 0 -13377.35 -493.27928 31198.707 10000 307.69226 -13460.268 0 -13380.763 -1550.4245 31208.912 Loop time of 605.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 168.323 hours/ns, 1.650 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.2 | 600.2 | 600.2 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5177 | 1.5177 | 1.5177 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 3.6811 | 3.6811 | 3.6811 | 0.0 | 0.61 Other | | 0.5678 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555509 ave 555509 max 555509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555509 Ave neighs/atom = 277.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.572975774212, Press = -3.20902739634216 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 307.69226 -13460.268 0 -13380.763 -1550.4245 31208.912 11000 321.60263 -13459.323 0 -13376.224 -1188.3897 31203.701 Loop time of 570.374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 158.437 hours/ns, 1.753 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 | 564.96 | 564.96 | 564.96 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3798 | 1.3798 | 1.3798 | 0.0 | 0.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 3.1915 | 3.1915 | 3.1915 | 0.0 | 0.56 Other | | 0.841 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555592 ave 555592 max 555592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555592 Ave neighs/atom = 277.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143013560328, Press = 3.76182333533112 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 321.60263 -13459.323 0 -13376.224 -1188.3897 31203.701 12000 311.04477 -13458.339 0 -13377.968 1426.522 31180.172 Loop time of 573.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 159.441 hours/ns, 1.742 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 569.14 | 569.14 | 569.14 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.623 | 1.623 | 1.623 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.7689 | 2.7689 | 2.7689 | 0.0 | 0.48 Other | | 0.4539 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8510 ave 8510 max 8510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555094 ave 555094 max 555094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555094 Ave neighs/atom = 277.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.10414233112, Press = 4.13405804586762 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 311.04477 -13458.339 0 -13377.968 1426.522 31180.172 13000 309.41842 -13457.558 0 -13377.607 2462.1236 31167.79 Loop time of 561.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 155.927 hours/ns, 1.781 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 | 556.94 | 556.94 | 556.94 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4487 | 1.4487 | 1.4487 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6312 | 2.6312 | 2.6312 | 0.0 | 0.47 Other | | 0.3152 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556045 ave 556045 max 556045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556045 Ave neighs/atom = 278.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36933423352, Press = -0.8868038063498 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 309.41842 -13457.558 0 -13377.607 2462.1236 31167.79 14000 322.95168 -13457.874 0 -13374.426 741.10244 31186.751 Loop time of 568.454 on 1 procs for 1000 steps with 2000 atoms Performance: 0.152 ns/day, 157.904 hours/ns, 1.759 timesteps/s 21.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 565.04 | 565.04 | 565.04 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6259 | 1.6259 | 1.6259 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.541 | 1.541 | 1.541 | 0.0 | 0.27 Other | | 0.2422 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8495 ave 8495 max 8495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556554 ave 556554 max 556554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556554 Ave neighs/atom = 278.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183227136915, Press = -5.70822105046966 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 322.95168 -13457.874 0 -13374.426 741.10244 31186.751 15000 309.53106 -13459.852 0 -13379.872 -2002.705 31213.528 Loop time of 563.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 156.453 hours/ns, 1.775 timesteps/s 21.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.94 | 558.94 | 558.94 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.83883 | 0.83883 | 0.83883 | 0.0 | 0.15 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.3861 | 2.3861 | 2.3861 | 0.0 | 0.42 Other | | 1.061 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8504 ave 8504 max 8504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555797 ave 555797 max 555797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555797 Ave neighs/atom = 277.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.172227151033, Press = -4.06739394525828 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 309.53106 -13459.852 0 -13379.872 -2002.705 31213.528 16000 310.88026 -13456.824 0 -13376.495 -1928.1387 31216 Loop time of 561.483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 155.967 hours/ns, 1.781 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 | 557.57 | 557.57 | 557.57 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5476 | 1.5476 | 1.5476 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9813 | 1.9813 | 1.9813 | 0.0 | 0.35 Other | | 0.3805 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555221 ave 555221 max 555221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555221 Ave neighs/atom = 277.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.987922458755, Press = 0.429492568063254 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 310.88026 -13456.824 0 -13376.495 -1928.1387 31216 17000 310.86754 -13458.703 0 -13378.378 -480.43617 31198.629 Loop time of 562.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.154 ns/day, 156.241 hours/ns, 1.778 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 | 558.88 | 558.88 | 558.88 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9802 | 0.9802 | 0.9802 | 0.0 | 0.17 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.1792 | 2.1792 | 2.1792 | 0.0 | 0.39 Other | | 0.43 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8503 ave 8503 max 8503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555325 ave 555325 max 555325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555325 Ave neighs/atom = 277.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860382769492, Press = 0.99032118456444 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 310.86754 -13458.703 0 -13378.378 -480.43617 31198.629 18000 315.67276 -13457.031 0 -13375.464 672.65472 31190.174 Loop time of 539.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 149.990 hours/ns, 1.852 timesteps/s 22.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 536.63 | 536.63 | 536.63 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0339 | 1.0339 | 1.0339 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.0114 | 2.0114 | 2.0114 | 0.0 | 0.37 Other | | 0.2872 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8505 ave 8505 max 8505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555723 ave 555723 max 555723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555723 Ave neighs/atom = 277.861 Neighbor list builds = 0 Dangerous builds = 0 31193.3115129141 ALL DONE Total wall time: 2:58:07 6723 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 255.27327 -13471.053 0 -13405.093 1141.3779 31157.757 19000 246.76374 -13471.031 0 -13407.27 573.99366 31161.702 Loop time of 506.002 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.556 hours/ns, 1.976 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 | 502.26 | 502.26 | 502.26 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3743 | 1.3743 | 1.3743 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.9092 | 1.9092 | 1.9092 | 0.0 | 0.38 Other | | 0.4544 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556528 ave 556528 max 556528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556528 Ave neighs/atom = 278.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.463313788067, Press = -1.24953637214769 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 246.76374 -13471.031 0 -13407.27 573.99366 31161.702 20000 259.19324 -13471.793 0 -13404.82 -1450.0664 31186.261 Loop time of 490.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.274 hours/ns, 2.038 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 485.58 | 485.58 | 485.58 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1808 | 1.1808 | 1.1808 | 0.0 | 0.24 Output | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.02 Modify | 3.1288 | 3.1288 | 3.1288 | 0.0 | 0.64 Other | | 0.5848 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556385 ave 556385 max 556385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556385 Ave neighs/atom = 278.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.456157741205, Press = -2.64345497862718 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 259.19324 -13471.793 0 -13404.82 -1450.0664 31186.261 21000 247.72307 -13471.822 0 -13407.812 -2648.2975 31195.642 Loop time of 460.312 on 1 procs for 1000 steps with 2000 atoms Performance: 0.188 ns/day, 127.864 hours/ns, 2.172 timesteps/s 24.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 455.7 | 455.7 | 455.7 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5638 | 1.5638 | 1.5638 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0689 | 2.0689 | 2.0689 | 0.0 | 0.45 Other | | 0.9754 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555771 ave 555771 max 555771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555771 Ave neighs/atom = 277.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.339205109062, Press = 0.628097840420595 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 247.72307 -13471.822 0 -13407.812 -2648.2975 31195.642 22000 261.20281 -13473.57 0 -13406.077 -239.11452 31169.548 Loop time of 450.399 on 1 procs for 1000 steps with 2000 atoms Performance: 0.192 ns/day, 125.111 hours/ns, 2.220 timesteps/s 25.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.91 | 445.91 | 445.91 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.604 | 1.604 | 1.604 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.5844 | 2.5844 | 2.5844 | 0.0 | 0.57 Other | | 0.2957 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555611 ave 555611 max 555611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555611 Ave neighs/atom = 277.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.375255970653, Press = 2.13685501969488 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 261.20281 -13473.57 0 -13406.077 -239.11452 31169.548 23000 255.04779 -13470.586 0 -13404.684 3168.976 31134.918 Loop time of 444.553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.194 ns/day, 123.487 hours/ns, 2.249 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 | 440.29 | 440.29 | 440.29 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2178 | 1.2178 | 1.2178 | 0.0 | 0.27 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.3767 | 2.3767 | 2.3767 | 0.0 | 0.53 Other | | 0.6701 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556566 ave 556566 max 556566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556566 Ave neighs/atom = 278.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.367949593665, Press = 0.954942072194793 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 255.04779 -13470.586 0 -13404.684 3168.976 31134.918 24000 248.2923 -13472.367 0 -13408.21 2154.3623 31143.445 Loop time of 435.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 120.924 hours/ns, 2.297 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 | 432.67 | 432.67 | 432.67 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68576 | 0.68576 | 0.68576 | 0.0 | 0.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 1.7923 | 1.7923 | 1.7923 | 0.0 | 0.41 Other | | 0.1768 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556973 ave 556973 max 556973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556973 Ave neighs/atom = 278.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.373166097969, Press = -0.780329949717115 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 248.2923 -13472.367 0 -13408.21 2154.3623 31143.445 25000 251.1479 -13471.798 0 -13406.904 367.12378 31164.231 Loop time of 435.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.042 hours/ns, 2.295 timesteps/s 26.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.31 | 433.31 | 433.31 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59495 | 0.59495 | 0.59495 | 0.0 | 0.14 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.5529 | 1.5529 | 1.5529 | 0.0 | 0.36 Other | | 0.2915 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556740 ave 556740 max 556740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556740 Ave neighs/atom = 278.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.383292212328, Press = -1.03695928913076 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 251.1479 -13471.798 0 -13406.904 367.12378 31164.231 26000 256.78127 -13473.492 0 -13407.142 -451.32183 31171.607 Loop time of 442.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.195 ns/day, 123.041 hours/ns, 2.258 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 | 439.38 | 439.38 | 439.38 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0996 | 1.0996 | 1.0996 | 0.0 | 0.25 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8359 | 1.8359 | 1.8359 | 0.0 | 0.41 Other | | 0.6345 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555954 ave 555954 max 555954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555954 Ave neighs/atom = 277.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.446178947629, Press = -1.76698599619151 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 256.78127 -13473.492 0 -13407.142 -451.32183 31171.607 27000 257.19333 -13472.091 0 -13405.634 -3392.0786 31205.507 Loop time of 430.209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.503 hours/ns, 2.324 timesteps/s 26.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 426.72 | 426.72 | 426.72 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0453 | 1.0453 | 1.0453 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.1557 | 2.1557 | 2.1557 | 0.0 | 0.50 Other | | 0.2907 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8463 ave 8463 max 8463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556133 ave 556133 max 556133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556133 Ave neighs/atom = 278.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.378700468531, Press = -1.39995472534735 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 257.19333 -13472.091 0 -13405.634 -3392.0786 31205.507 28000 245.26394 -13473.223 0 -13409.849 -2413.695 31191.543 Loop time of 410.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.210 ns/day, 114.034 hours/ns, 2.436 timesteps/s 27.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.89 | 406.89 | 406.89 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4338 | 1.4338 | 1.4338 | 0.0 | 0.35 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.4503 | 1.4503 | 1.4503 | 0.0 | 0.35 Other | | 0.7517 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555432 ave 555432 max 555432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555432 Ave neighs/atom = 277.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.354403560596, Press = 0.150783899126116 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 245.26394 -13473.223 0 -13409.849 -2413.695 31191.543 29000 248.92651 -13468.871 0 -13404.55 -51.117534 31172.79 Loop time of 418.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.207 ns/day, 116.160 hours/ns, 2.391 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.23 | 415.23 | 415.23 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98538 | 0.98538 | 0.98538 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.7198 | 1.7198 | 1.7198 | 0.0 | 0.41 Other | | 0.2424 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555536 ave 555536 max 555536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555536 Ave neighs/atom = 277.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.338662590686, Press = 0.564632042286143 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 248.92651 -13468.871 0 -13404.55 -51.117534 31172.79 30000 255.86169 -13471.902 0 -13405.789 433.39786 31163.966 Loop time of 379.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.384 hours/ns, 2.636 timesteps/s 29.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.06 | 376.06 | 376.06 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99842 | 0.99842 | 0.99842 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.651 | 1.651 | 1.651 | 0.0 | 0.44 Other | | 0.6705 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556225 ave 556225 max 556225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556225 Ave neighs/atom = 278.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.372588337464, Press = -0.148300118773412 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 255.86169 -13471.902 0 -13405.789 433.39786 31163.966 31000 253.81966 -13470.396 0 -13404.811 1265.8746 31156.579 Loop time of 425.816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.203 ns/day, 118.282 hours/ns, 2.348 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.79 | 421.79 | 421.79 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3804 | 1.3804 | 1.3804 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 2.2639 | 2.2639 | 2.2639 | 0.0 | 0.53 Other | | 0.3821 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556306 ave 556306 max 556306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556306 Ave neighs/atom = 278.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.371045613667, Press = -0.964866601349411 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.81966 -13470.396 0 -13404.811 1265.8746 31156.579 32000 255.14508 -13473.83 0 -13407.903 80.729819 31164.965 Loop time of 437.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.197 ns/day, 121.546 hours/ns, 2.285 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 | 433.75 | 433.75 | 433.75 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0676 | 1.0676 | 1.0676 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7317 | 1.7317 | 1.7317 | 0.0 | 0.40 Other | | 1.018 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556374 ave 556374 max 556374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556374 Ave neighs/atom = 278.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.328544828098, Press = -1.52097486571434 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 255.14508 -13473.83 0 -13407.903 80.729819 31164.965 33000 257.27928 -13470.131 0 -13403.653 -4193.6433 31217.072 Loop time of 432.218 on 1 procs for 1000 steps with 2000 atoms Performance: 0.200 ns/day, 120.061 hours/ns, 2.314 timesteps/s 26.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.22 | 429.22 | 429.22 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87208 | 0.87208 | 0.87208 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4452 | 1.4452 | 1.4452 | 0.0 | 0.33 Other | | 0.6781 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556437 ave 556437 max 556437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556437 Ave neighs/atom = 278.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.378269090442, Press = -2.70936449204919 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 257.27928 -13470.131 0 -13403.653 -4193.6433 31217.072 34000 254.47744 -13471.482 0 -13405.727 -4081.4952 31213.143 Loop time of 422.799 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.444 hours/ns, 2.365 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.7 | 418.7 | 418.7 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6022 | 1.6022 | 1.6022 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.1604 | 2.1604 | 2.1604 | 0.0 | 0.51 Other | | 0.3339 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555267 ave 555267 max 555267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555267 Ave neighs/atom = 277.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.410108060832, Press = 0.205775844017062 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 254.47744 -13471.482 0 -13405.727 -4081.4952 31213.143 35000 252.49653 -13470.998 0 -13405.756 -793.47423 31178.056 Loop time of 422.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.205 ns/day, 117.288 hours/ns, 2.368 timesteps/s 26.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.79 | 418.79 | 418.79 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80175 | 0.80175 | 0.80175 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.2616 | 2.2616 | 2.2616 | 0.0 | 0.54 Other | | 0.3821 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555099 ave 555099 max 555099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555099 Ave neighs/atom = 277.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.532469871785, Press = 1.00666292364218 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 252.49653 -13470.998 0 -13405.756 -793.47423 31178.056 36000 258.98463 -13473.821 0 -13406.902 -12.418455 31165.55 Loop time of 420.295 on 1 procs for 1000 steps with 2000 atoms Performance: 0.206 ns/day, 116.748 hours/ns, 2.379 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 | 416.74 | 416.74 | 416.74 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68161 | 0.68161 | 0.68161 | 0.0 | 0.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 2.1752 | 2.1752 | 2.1752 | 0.0 | 0.52 Other | | 0.7014 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8465 ave 8465 max 8465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555923 ave 555923 max 555923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555923 Ave neighs/atom = 277.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.539693018482, Press = 0.580455946679828 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 258.98463 -13473.821 0 -13406.902 -12.418455 31165.55 37000 249.37894 -13471.41 0 -13406.973 2054.1477 31146.574 Loop time of 421.007 on 1 procs for 1000 steps with 2000 atoms Performance: 0.205 ns/day, 116.946 hours/ns, 2.375 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 416.38 | 416.38 | 416.38 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3034 | 1.3034 | 1.3034 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.6165 | 2.6165 | 2.6165 | 0.0 | 0.62 Other | | 0.704 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556121 ave 556121 max 556121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556121 Ave neighs/atom = 278.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.573979692208, Press = -0.0620997081839219 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 249.37894 -13471.41 0 -13406.973 2054.1477 31146.574 38000 250.40854 -13472.504 0 -13407.801 1443.635 31151.863 Loop time of 395.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.798 hours/ns, 2.530 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 | 391.32 | 391.32 | 391.32 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99505 | 0.99505 | 0.99505 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.9368 | 1.9368 | 1.9368 | 0.0 | 0.49 Other | | 1.025 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556480 ave 556480 max 556480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556480 Ave neighs/atom = 278.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.494878905165, Press = -1.26232930271446 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 250.40854 -13472.504 0 -13407.801 1443.635 31151.863 39000 256.72751 -13471.263 0 -13404.927 -2440.3339 31196.196 Loop time of 441.378 on 1 procs for 1000 steps with 2000 atoms Performance: 0.196 ns/day, 122.605 hours/ns, 2.266 timesteps/s 25.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | ma| %total --------------------------------------------------------------- Pair | 433 | 433 | 433 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2721 | 1.2721 | 1.2721 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.962 | 1.962 | 1.962 | 0.0 | 0.45 Other | | 0.1131 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555564 ave 555564 max 555564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555564 Ave neighs/atom = 277.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.474945518024, Press = 1.61087036823112 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 295.45058 -13459.755 0 -13383.413 -826.12619 31200.158 40000 298.34972 -13460.094 0 -13383.003 -940.24312 31200.668 Loop time of 432.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.200 ns/day, 120.142 hours/ns, 2.312 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 | 428.18 | 428.18 | 428.18 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65227 | 0.65227 | 0.65227 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.1398 | 3.1398 | 3.1398 | 0.0 | 0.73 Other | | 0.5412 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555333 ave 555333 max 555333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555333 Ave neighs/atom = 277.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.480930246311, Press = 0.892847533163313 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 298.34972 -13460.094 0 -13383.003 -940.24312 31200.668 41000 295.72945 -13461.268 0 -13384.854 -421.7999 31193.711 Loop time of 451.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.191 ns/day, 125.406 hours/ns, 2.215 timesteps/s 25.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.57 | 447.57 | 447.57 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3703 | 1.3703 | 1.3703 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 2.1637 | 2.1637 | 2.1637 | 0.0 | 0.48 Other | | 0.3609 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555321 ave 555321 max 555321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555321 Ave neighs/atom = 277.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.477719920936, Press = 0.824842615199881 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 295.72945 -13461.268 0 -13384.854 -421.7999 31193.711 420 31193.261 42000 256.74416 -13473.269 0 -13406.928 -526.36653 31173.085 Loop time of 432.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.200 ns/day, 120.215 hours/ns, 2.311 timesteps/s 26.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.05 | 429.05 | 429.05 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3895 | 1.3895 | 1.3895 | 0.0 | 0.32 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.9678 | 1.9678 | 1.9678 | 0.0 | 0.45 Other | | 0.3652 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555412 ave 555412 max 555412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555412 Ave neighs/atom = 277.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.42223203504, Press = 0.523594126673488 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 256.74416 -13473.269 0 -13406.928 -526.36653 31173.085 43000 256.00887 -13472.419 0 -13406.268 244.84099 31165.509 Loop time of 441.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.196 ns/day, 122.735 hours/ns, 2.263 timesteps/s 25.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.95 | 438.95 | 438.95 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74221 | 0.74221 | 0.74221 | 0.0 | 0.17 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.039 | 2.039 | 2.039 | 0.0 | 0.46 Other | | 0.1128 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555861 ave 555861 max 555861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555861 Ave neighs/atom = 277.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.45335466997, Press = 0.919006645900433 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 256.00887 -13472.419 0 -13406.268 244.84099 31165.509 44000 255.15865 -13472.152 0 -13406.221 4931.4832 31114.436 Loop time of 490.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.155 hours/ns, 2.040 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 | 487.25 | 487.25 | 487.25 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67408 | 0.67408 | 0.67408 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4433 | 1.4433 | 1.4433 | 0.0 | 0.29 Other | | 0.7918 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555989 ave 555989 max 555989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555989 Ave neighs/atom = 277.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.402399278353, Press = 0.477514016109709 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 255.15865 -13472.152 0 -13406.221 4931.4832 31114.436 45000 252.63149 -13472.04 0 -13406.763 1575.0693 31150.827 Loop time of 482.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 133.950 hours/ns, 2.074 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.65 | 478.65 | 478.65 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90042 | 0.90042 | 0.90042 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8676 | 1.8676 | 1.8676 | 0.0 | 0.39 Other | | 0.7971 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557138 ave 557138 max 557138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557138 Ave neighs/atom = 278.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.427650966815, Press = -0.932511853440594 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 252.63149 -13472.04 0 -13406.763 1575.0693 31150.827 46000 254.49662 -13471.285 0 -13405.525 -611.75094 31175.658 Loop time of 487.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.465 hours/ns, 2.051 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 | 483.34 | 483.34 | 483.34 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6101 | 1.6101 | 1.6101 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.14 | 2.14 | 2.14 | 0.0 | 0.44 Other | | 0.5859 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556703 ave 556703 max 556703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556703 Ave neighs/atom = 278.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.417450720343, Press = -0.701911554828426 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 254.49662 -13471.285 0 -13405.525 -611.75094 31175.658 47000 250.05733 -13473.888 0 -13409.276 -1903.4499 31187.729 Loop time of 486.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.212 hours/ns, 2.054 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 | 482.61 | 482.61 | 482.61 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3309 | 1.3309 | 1.3309 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.3005 | 2.3005 | 2.3005 | 0.0 | 0.47 Other | | 0.5175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556157 ave 556157 max 556157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556157 Ave neighs/atom = 278.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.395989566251, Press = -0.342365008519317 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 250.05733 -13473.888 0 -13409.276 -1903.4499 31187.729 48000 259.65675 -13471.481 0 -13404.388 -2519.0868 31196.602 Loop time of 483.33 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.258 hours/ns, 2.069 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 479.56 | 479.56 | 479.56 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1579 | 1.1579 | 1.1579 | 0.0 | 0.24 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.1336 | 2.1336 | 2.1336 | 0.0 | 0.44 Other | | 0.4796 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556018 ave 556018 max 556018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556018 Ave neighs/atom = 278.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.391889882006, Press = 0.0790593749998 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 259.65675 -13471.481 0 -13404.388 -2519.0868 31196.602 49000 252.12777 -13471.256 0 -13406.109 -2468.6542 31196.315 Loop time of 483.286 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.246 hours/ns, 2.069 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 | 478.43 | 478.43 | 478.43 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4836 | 1.4836 | 1.4836 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.8984 | 2.8984 | 2.8984 | 0.0 | 0.60 Other | | 0.4761 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555542 ave 555542 max 555542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555542 Ave neighs/atom = 277.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.474494219744, Press = 1.85632612951455 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 252.12777 -13471.256 0 -13406.109 -2468.6542 31196.315 50000 254.56265 -13469.993 0 -13404.216 2374.2852 31146.519 Loop time of 488.197 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.610 hours/ns, 2.048 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 | 484.4 | 484.4 | 484.4 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0061 | 1.0061 | 1.0061 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.562 | 2.562 | 2.562 | 0.0 | 0.52 Other | | 0.2271 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555389 ave 555389 max 555389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555389 Ave neighs/atom = 277.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.496589458699, Press = 1.18790132998239 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 254.56265 -13469.993 0 -13404.216 2374.2852 31146.519 51000 244.06309 -13472.041 0 -13408.977 2153.9923 31143.409 Loop time of 480.039 on 1 procs for 1000 steps with 2000 atoms Performance: 0.180 ns/day, 133.344 hours/ns, 2.083 timesteps/s 23.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.45 | 476.45 | 476.45 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85545 | 0.85545 | 0.85545 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8442 | 1.8442 | 1.8442 | 0.0 | 0.38 Other | | 0.887 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556496 ave 556496 max 556496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556496 Ave neighs/atom = 278.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.460110733412, Press = 0.434927063442399 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 244.06309 -13472.041 0 -13408.977 2153.9923 31143.409 52000 247.74036 -13469.906 0 -13405.892 1750.9713 31152.878 Loop time of 484.181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.495 hours/ns, 2.065 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 | 479.25 | 479.25 | 479.25 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4695 | 1.4695 | 1.4695 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.8246 | 2.8246 | 2.8246 | 0.0 | 0.58 Other | | 0.6364 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556511 ave 556511 max 556511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556511 Ave neighs/atom = 278.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.460466417086, Press = -0.212013160366354 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 247.74036 -13469.906 0 -13405.892 1750.9713 31152.878 53000 255.6524 -13472.774 0 -13406.716 -1157.2555 31181.175 Loop time of 489.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.177 ns/day, 135.975 hours/ns, 2.043 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 | 485.4 | 485.4 | 485.4 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5579 | 1.5579 | 1.5579 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.0282 | 2.0282 | 2.0282 | 0.0 | 0.41 Other | | 0.5248 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556294 ave 556294 max 556294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556294 Ave neighs/atom = 278.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.418699959147, Press = -0.525250500772441 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 255.6524 -13472.774 0 -13406.716 -1157.2555 31181.175 54000 247.09217 -13471.225 0 -13407.379 -5188.6744 31225.221 Loop time of 485.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.808 hours/ns, 2.061 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 | 480.2 | 480.2 | 480.2 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4128 | 1.4128 | 1.4128 | 0.0 | 0.29 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.1045 | 3.1045 | 3.1045 | 0.0 | 0.64 Other | | 0.5857 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555636 ave 555636 max 555636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555636 Ave neighs/atom = 277.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.440193228165, Press = 0.0990215817923806 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 247.09217 -13471.225 0 -13407.379 -5188.6744 31225.221 55000 258.91113 -13470.748 0 -13403.847 -820.12194 31178.35 Loop time of 485.544 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.873 hours/ns, 2.060 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 | 482.27 | 482.27 | 482.27 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1086 | 1.1086 | 1.1086 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.67 | 1.67 | 1.67 | 0.0 | 0.34 Other | | 0.492 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555007 ave 555007 max 555007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555007 Ave neighs/atom = 277.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.497811363629, Press = 1.11750205193014 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 258.91113 -13470.748 0 -13403.847 -820.12194 31178.35 56000 256.09289 -13470.941 0 -13404.768 1725.8334 31151.572 Loop time of 477.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.181 ns/day, 132.524 hours/ns, 2.096 timesteps/s 23.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.95 | 457.95 | 457.95 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87728 | 0.87728 | 0.87728 | 0.0 | 0.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 14.741 | 14.741 | 14.741 | 0.0 | 3.09 Other | | 3.519 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555887 ave 555887 max 555887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555887 Ave neighs/atom = 277.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.512269223792, Press = 0.679751183335232 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 256.09289 -13470.941 0 -13404.768 1725.8334 31151.572 57000 254.48165 -13472.402 0 -13406.646 1797.8043 31147.746 Loop time of 491.595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.554 hours/ns, 2.034 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.1 | 478.1 | 478.1 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3728 | 1.3728 | 1.3728 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 4.0926 | 4.0926 | 4.0926 | 0.0 | 0.83 Other | | 8.028 | | | 1.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556750 ave 556750 max 556750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556750 Ave neighs/atom = 278.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.536841713431, Press = 0.044499044395525 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 254.48165 -13472.402 0 -13406.646 1797.8043 31147.746 58000 251.62613 -13469.979 0 -13404.961 121.04487 31170.387 Loop time of 528.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.673 hours/ns, 1.894 timesteps/s 21.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.05 | 504.05 | 504.05 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.5896 | 3.5896 | 3.5896 | 0.0 | 0.68 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 19.865 | 19.865 | 19.865 | 0.0 | 3.76 Other | | 0.5185 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556697 ave 556697 max 556697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556697 Ave neighs/atom = 278.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.512806378394, Press = -0.373166489786233 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 251.62613 -13469.979 0 -13404.961 121.04487 31170.387 59000 248.95016 -13472.542 0 -13408.215 -1869.2348 31187.895 Loop time of 456.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.189 ns/day, 126.699 hours/ns, 2.192 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.13 | 452.13 | 452.13 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0677 | 1.0677 | 1.0677 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 2.0293 | 2.0293 | 2.0293 | 0.0 | 0.44 Other | | 0.8864 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556187 ave 556187 max 556187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556187 Ave neighs/atom = 278.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.506044987547, Press = -0.165536583789934 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 248.95016 -13472.542 0 -13408.215 -1869.2348 31187.895 60000 256.07849 -13468.829 0 -13402.661 -1977.4474 31195.145 Loop time of 456.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.189 ns/day, 126.759 hours/ns, 2.191 timesteps/s 24.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 452.56 | 452.56 | 452.56 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3324 | 1.3324 | 1.3324 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.0766 | 2.0766 | 2.0766 | 0.0 | 0.46 Other | | 0.3618 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555833 ave 555833 max 555833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555833 Ave neighs/atom = 277.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.521746616183, Press = 0.714012886753046 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 256.07849 -13468.829 0 -13402.661 -1977.4474 31195.145 61000 252.86299 -13472.067 0 -13406.73 1497.8262 31152.416 Loop time of 453.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.190 ns/day, 126.015 hours/ns, 2.204 timesteps/s 25.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 449.39 | 449.39 | 449.39 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8619 | 1.8619 | 1.8619 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.6109 | 1.6109 | 1.6109 | 0.0 | 0.36 Other | | 0.7894 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8499 ave 8499 max 8499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555463 ave 555463 max 555463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555463 Ave neighs/atom = 277.731 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.566106750562, Press = 0.772212638571482 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 252.86299 -13472.067 0 -13406.73 1497.8262 31152.416 62000 257.76388 -13472.156 0 -13405.552 2343.3 31141.339 Loop time of 453.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.190 ns/day, 126.087 hours/ns, 2.203 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 | 449.67 | 449.67 | 449.67 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1334 | 1.1334 | 1.1334 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.4751 | 2.4751 | 2.4751 | 0.0 | 0.55 Other | | 0.6344 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556358 ave 556358 max 556358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556358 Ave neighs/atom = 278.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.590453648617, Press = -0.0198661629025996 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 257.76388 -13472.156 0 -13405.552 2343.3 31141.339 63000 250.46911 -13472.559 0 -13407.84 526.50229 31162.129 Loop time of 425.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.203 ns/day, 118.088 hours/ns, 2.352 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.15 | 418.15 | 418.15 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7257 | 1.7257 | 1.7257 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 4.7669 | 4.7669 | 4.7669 | 0.0 | 1.12 Other | | 0.4729 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556472 ave 556472 max 556472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556472 Ave neighs/atom = 278.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.597068535978, Press = -0.107290343041014 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 250.46911 -13472.559 0 -13407.84 526.50229 31162.129 64000 252.74255 -13469.476 0 -13404.17 -896.19307 31181.694 Loop time of 391.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.717 hours/ns, 2.555 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 | 381.36 | 381.36 | 381.36 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5346 | 2.5346 | 2.5346 | 0.0 | 0.65 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 5.903 | 5.903 | 5.903 | 0.0 | 1.51 Other | | 1.583 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556325 ave 556325 max 556325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556325 Ave neighs/atom = 278.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.611954351995, Press = -0.112596087426422 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 252.74255 -13469.476 0 -13404.17 -896.19307 31181.694 65000 253.13594 -13472.56 0 -13407.152 -1661.9256 31184.427 Loop time of 392.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 108.915 hours/ns, 2.550 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 | 385.86 | 385.86 | 385.86 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4935 | 1.4935 | 1.4935 | 0.0 | 0.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 3.4299 | 3.4299 | 3.4299 | 0.0 | 0.87 Other | | 1.313 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556113 ave 556113 max 556113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556113 Ave neighs/atom = 278.057 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.621140756336, Press = 0.237983971781884 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 253.13594 -13472.56 0 -13407.152 -1661.9256 31184.427 66000 249.44875 -13469.743 0 -13405.288 -17.639554 31171.249 Loop time of 372.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.578 hours/ns, 2.682 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 | 369.57 | 369.57 | 369.57 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0102 | 1.0102 | 1.0102 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.8675 | 1.8675 | 1.8675 | 0.0 | 0.50 Other | | 0.4312 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555577 ave 555577 max 555577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555577 Ave neighs/atom = 277.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.623272442282, Press = 0.61356891794906 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 249.44875 -13469.743 0 -13405.288 -17.639554 31171.249 67000 256.65879 -13470.395 0 -13404.076 5122.4319 31115.163 Loop time of 355.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.633 hours/ns, 2.816 timesteps/s 32.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.14 | 351.14 | 351.14 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.98787 | 0.98787 | 0.98787 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.2518 | 2.2518 | 2.2518 | 0.0 | 0.63 Other | | 0.6938 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556068 ave 556068 max 556068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556068 Ave neighs/atom = 278.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.632997256938, Press = 1.39901085978514 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 256.65879 -13470.395 0 -13404.076 5122.4319 31115.163 68000 250.2361 -13471.747 0 -13407.088 2985.8765 31135.594 Loop time of 355.742 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.817 hours/ns, 2.811 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 | 353.14 | 353.14 | 353.14 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68963 | 0.68963 | 0.68963 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.6865 | 1.6865 | 1.6865 | 0.0 | 0.47 Other | | 0.2273 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557350 ave 557350 max 557350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557350 Ave neighs/atom = 278.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.650952123526, Press = -0.125333731443557 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 250.2361 -13471.747 0 -13407.088 2985.8765 31135.594 69000 253.75765 -13470.735 0 -13405.166 -43.189958 31171.521 Loop time of 328.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.299 hours/ns, 3.043 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.28 | 326.28 | 326.28 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53825 | 0.53825 | 0.53825 | 0.0 | 0.16 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.4034 | 1.4034 | 1.4034 | 0.0 | 0.43 Other | | 0.4553 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556758 ave 556758 max 556758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556758 Ave neighs/atom = 278.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.655472133216, Press = -0.375194836447393 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 253.75765 -13470.735 0 -13405.166 -43.189958 31171.521 70000 257.04132 -13471.639 0 -13405.222 -1951.2237 31190.112 Loop time of 333.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.616 hours/ns, 2.999 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.34 | 330.34 | 330.34 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1251 | 1.1251 | 1.1251 | 0.0 | 0.34 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.6663 | 1.6663 | 1.6663 | 0.0 | 0.50 Other | | 0.2883 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556324 ave 556324 max 556324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556324 Ave neighs/atom = 278.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.628743850176, Press = 0.0142181939602533 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 257.04132 -13471.639 0 -13405.222 -1951.2237 31190.112 71000 248.98063 -13472.356 0 -13408.022 -1640.353 31185.353 Loop time of 330.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.262 ns/day, 91.770 hours/ns, 3.027 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.92 | 327.92 | 327.92 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61981 | 0.61981 | 0.61981 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4973 | 1.4973 | 1.4973 | 0.0 | 0.45 Other | | 0.3348 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555575 ave 555575 max 555575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555575 Ave neighs/atom = 277.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.622183541643, Press = 0.138326606166994 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 248.98063 -13472.356 0 -13408.022 -1640.353 31185.353 72000 248.95008 -13470.238 0 -13405.912 -1322.8843 31184.349 Loop time of 323.675 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.910 hours/ns, 3.090 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.62 | 320.62 | 320.62 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0646 | 1.0646 | 1.0646 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3949 | 1.3949 | 1.3949 | 0.0 | 0.43 Other | | 0.5954 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555742 ave 555742 max 555742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555742 Ave neighs/atom = 277.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.632066267274, Press = 0.291407538487133 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 248.95008 -13470.238 0 -13405.912 -1322.8843 31184.349 73000 257.97269 -13470.959 0 -13404.301 -789.16093 31178.465 Loop time of 327.073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 90.854 hours/ns, 3.057 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.51 | 321.51 | 321.51 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9345 | 1.9345 | 1.9345 | 0.0 | 0.59 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 3.2057 | 3.2057 | 3.2057 | 0.0 | 0.98 Other | | 0.4274 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555611 ave 555611 max 555611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555611 Ave neighs/atom = 277.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.626105898637, Press = 0.49477248581041 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 257.97269 -13470.959 0 -13404.301 -789.16093 31178.465 74000 253.09995 -13471.879 0 -13406.48 238.09839 31165.015 Loop time of 336.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.379 hours/ns, 2.975 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 329.44 | 329.44 | 329.44 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6722 | 1.6722 | 1.6722 | 0.0 | 0.50 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 4.9345 | 4.9345 | 4.9345 | 0.0 | 1.47 Other | | 0.1206 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555830 ave 555830 max 555830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555830 Ave neighs/atom = 277.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.650501545113, Press = 0.341538255597668 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 253.09995 -13471.879 0 -13406.48 238.09839 31165.015 75000 261.72957 -13470.777 0 -13403.149 -270.92055 31172.977 Loop time of 314.687 on 1 procs for 1000 steps with 2000 atoms Performance: 0.275 ns/day, 87.413 hours/ns, 3.178 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | m %total --------------------------------------------------------------- Pair | 307.17 | 307.17 | 307.17 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8108 | 1.8108 | 1.8108 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.2143 | 4.2143 | 4.2143 | 0.0 | 1.34 Other | | 0.4387 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556001 ave 556001 max 556001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556001 Ave neighs/atom = 278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.596926692232, Press = 0.520066111939741 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 295.23479 -13461.148 0 -13384.862 -121.5646 31188.664 76000 296.07186 -13460.03 0 -13383.527 375.89497 31186.491 Loop time of 308.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.280 ns/day, 85.765 hours/ns, 3.239 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.41 | 305.41 | 305.41 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70838 | 0.70838 | 0.70838 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.0891 | 2.0891 | 2.0891 | 0.0 | 0.68 Other | | 0.5469 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555909 ave 555909 max 555909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555909 Ave neighs/atom = 277.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.597115728644, Press = 0.641967572556005 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 296.07186 -13460.03 0 -13383.527 375.89497 31186.491 77000 299.38626 -13461.013 0 -13383.654 -131.96372 31189.635 Loop time of 316.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.987 hours/ns, 3.157 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.92 | 313.92 | 313.92 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0399 | 1.0399 | 1.0399 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1848 | 1.1848 | 1.1848 | 0.0 | 0.37 Other | | 0.611 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555776 ave 555776 max 555776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555776 Ave neighs/atom = 277.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.577812570956, Press = 0.355982963636816 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 299.38626 -13461.013 0 -13383.654 -131.96372 31189.635 78000 3404.24 -957.87043 31180.014 78000 248.49515 -13470.798 0 -13406.589 -2914.7548 31201.882 Loop time of 304.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.284 ns/day, 84.550 hours/ns, 3.285 timesteps/s 37.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.35 | 301.35 | 301.35 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34013 | 0.34013 | 0.34013 | 0.0 | 0.11 Output | 0.044847 | 0.044847 | 0.044847 | 0.0 | 0.01 Modify | 2.0738 | 2.0738 | 2.0738 | 0.0 | 0.68 Other | | 0.5745 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555844 ave 555844 max 555844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555844 Ave neighs/atom = 277.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.711239251256, Press = -0.201828335269829 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 248.49515 -13470.798 0 -13406.589 -2914.7548 31201.882 79000 250.01512 -13470.614 0 -13406.013 -2655.1202 31198.675 Loop time of 266.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.146 hours/ns, 3.746 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.62 | 264.62 | 264.62 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7641 | 0.7641 | 0.7641 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.3401 | 1.3401 | 1.3401 | 0.0 | 0.50 Other | | 0.1993 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555451 ave 555451 max 555451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555451 Ave neighs/atom = 277.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.718370694339, Press = 0.445050551246148 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 250.01512 -13470.614 0 -13406.013 -2655.1202 31198.675 80000 253.72912 -13471.876 0 -13406.315 -162.67696 31170.571 Loop time of 292.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.296 ns/day, 81.126 hours/ns, 3.424 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.15 | 286.15 | 286.15 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.912 | 0.912 | 0.912 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 1.4544 | 1.4544 | 1.4544 | 0.0 | 0.50 Other | | 3.539 | | | 1.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555611 ave 555611 max 555611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555611 Ave neighs/atom = 277.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.701202334575, Press = 0.668879800391423 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 253.72912 -13471.876 0 -13406.315 -162.67696 31170.571 81000 250.72027 -13471.685 0 -13406.901 1479.5055 31153.014 Loop time of 263.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.328 ns/day, 73.164 hours/ns, 3.797 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.53 | 260.53 | 260.53 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1016 | 1.1016 | 1.1016 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.4227 | 1.4227 | 1.4227 | 0.0 | 0.54 Other | | 0.3356 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555872 ave 555872 max 555872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555872 Ave neighs/atom = 277.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.704397662223, Press = 0.180107313096805 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 250.72027 -13471.685 0 -13406.901 1479.5055 31153.014 82000 249.25461 -13470.676 0 -13406.271 1578.2184 31152.333 Loop time of 273.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.928 hours/ns, 3.658 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.67 | 269.67 | 269.67 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8345 | 0.8345 | 0.8345 | 0.0 | 0.31 Output | 0.023843 | 0.023843 | 0.023843 | 0.0 | 0.01 Modify | 2.0395 | 2.0395 | 2.0395 | 0.0 | 0.75 Other | | 0.7704 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556559 ave 556559 max 556559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556559 Ave neighs/atom = 278.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.672393100986, Press = -0.163552101756588 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 249.25461 -13470.676 0 -13406.271 1578.2184 31152.333 83000 242.26876 -13470.84 0 -13408.24 -335.0099 31174.118 Loop time of 301.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.711 hours/ns, 3.318 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.57 | 298.57 | 298.57 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97914 | 0.97914 | 0.97914 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.2292 | 1.2292 | 1.2292 | 0.0 | 0.41 Other | | 0.578 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556375 ave 556375 max 556375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556375 Ave neighs/atom = 278.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.674107664375, Press = -0.450450216059406 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 242.26876 -13470.84 0 -13408.24 -335.0099 31174.118 84000 257.60587 -13471.668 0 -13405.105 -2813.0063 31199.291 Loop time of 322.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.561 hours/ns, 3.102 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.43 | 319.43 | 319.43 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78011 | 0.78011 | 0.78011 | 0.0 | 0.24 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 1.8307 | 1.8307 | 1.8307 | 0.0 | 0.57 Other | | 0.3789 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556362 ave 556362 max 556362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556362 Ave neighs/atom = 278.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.659748791531, Press = 0.0572598966360835 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 257.60587 -13471.668 0 -13405.105 -2813.0063 31199.291 85000 254.12953 -13472.854 0 -13407.189 -1309.7393 31180.764 Loop time of 311.755 on 1 procs for 1000 steps with 2000 atoms Performance: 0.277 ns/day, 86.599 hours/ns, 3.208 timesteps/s 36.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.61 | 309.61 | 309.61 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58764 | 0.58764 | 0.58764 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1368 | 1.1368 | 1.1368 | 0.0 | 0.36 Other | | 0.4189 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555529 ave 555529 max 555529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555529 Ave neighs/atom = 277.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.649896314007, Press = 0.253456193307828 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 254.12953 -13472.854 0 -13407.189 -1309.7393 31180.764 86000 255.07024 -13469.965 0 -13404.057 690.2558 31164.346 Loop time of 303.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.274 hours/ns, 3.296 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.81 | 299.81 | 299.81 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1423 | 1.1423 | 1.1423 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.9501 | 1.9501 | 1.9501 | 0.0 | 0.64 Other | | 0.4807 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556046 ave 556046 max 556046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556046 Ave neighs/atom = 278.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.658246403631, Press = 0.161010719258888 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 255.07024 -13469.965 0 -13404.057 690.2558 31164.346 87000 251.98499 -13472.843 0 -13407.732 -455.20113 31171.769 Loop time of 324.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.266 ns/day, 90.108 hours/ns, 3.083 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.9 | 319.9 | 319.9 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73804 | 0.73804 | 0.73804 | 0.0 | 0.23 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 3.3366 | 3.3366 | 3.3366 | 0.0 | 1.03 Other | | 0.4151 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556506 ave 556506 max 556506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556506 Ave neighs/atom = 278.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.679692365439, Press = 0.127968500368163 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 251.98499 -13472.843 0 -13407.732 -455.20113 31171.769 88000 260.74402 -13470.821 0 -13403.447 -302.04095 31174.131 Loop time of 317.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.272 ns/day, 88.136 hours/ns, 3.152 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.05 | 314.05 | 314.05 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86047 | 0.86047 | 0.86047 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.2446 | 2.2446 | 2.2446 | 0.0 | 0.71 Other | | 0.1333 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556175 ave 556175 max 556175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556175 Ave neighs/atom = 278.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.698379536046, Press = 0.301336838896531 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 260.74402 -13470.821 0 -13403.447 -302.04095 31174.131 89000 251.30352 -13472.457 0 -13407.522 2629.6794 31139.465 Loop time of 296.502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.291 ns/day, 82.362 hours/ns, 3.373 timesteps/s 38.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 293.96 | 293.96 | 293.96 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60109 | 0.60109 | 0.60109 | 0.0 | 0.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 1.3982 | 1.3982 | 1.3982 | 0.0 | 0.47 Other | | 0.5466 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556160 ave 556160 max 556160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556160 Ave neighs/atom = 278.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.701672435999, Press = 0.167610757532916 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 251.30352 -13472.457 0 -13407.522 2629.6794 31139.465 90000 246.64101 -13468.785 0 -13405.055 2877.0231 31141.905 Loop time of 303.377 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.271 hours/ns, 3.296 timesteps/s 37.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.46 | 300.46 | 300.46 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96251 | 0.96251 | 0.96251 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6564 | 1.6564 | 1.6564 | 0.0 | 0.55 Other | | 0.301 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556428 ave 556428 max 556428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556428 Ave neighs/atom = 278.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.690471530936, Press = -0.061332640621892 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 246.64101 -13468.785 0 -13405.055 2877.0231 31141.905 91000 247.11712 -13472.209 0 -13408.356 1139.8267 31156.603 Loop time of 331.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.164 hours/ns, 3.014 timesteps/s 34.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.74 | 326.74 | 326.74 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0285 | 1.0285 | 1.0285 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 2.2862 | 2.2862 | 2.2862 | 0.0 | 0.69 Other | | 1.733 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556521 ave 556521 max 556521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556521 Ave neighs/atom = 278.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.669696901573, Press = -0.189304045543394 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 247.11712 -13472.209 0 -13408.356 1139.8267 31156.603 92000 247.128 -13470.076 0 -13406.22 -557.39838 31176.744 Loop time of 347.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.574 hours/ns, 2.876 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.56 | 344.56 | 344.56 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0137 | 1.0137 | 1.0137 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.8224 | 1.8224 | 1.8224 | 0.0 | 0.52 Other | | 0.2644 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556101 ave 556101 max 556101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556101 Ave neighs/atom = 278.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.667734485246, Press = -0.257091597908637 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 247.128 -13470.076 0 -13406.22 -557.39838 31176.744 93000 252.83333 -13470.486 0 -13405.156 -3623.0707 31210.944 Loop time of 356.703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.084 hours/ns, 2.803 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 | 350.52 | 350.52 | 350.52 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8538 | 1.8538 | 1.8538 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.9503 | 3.9503 | 3.9503 | 0.0 | 1.11 Other | | 0.3785 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555654 ave 555654 max 555654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555654 Ave neighs/atom = 277.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.64865759831, Press = -0.0137675097089559 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 252.83333 -13470.486 0 -13405.156 -3623.0707 31210.944 94000 249.37123 -13470.349 0 -13405.913 -730.983 31177.636 Loop time of 341.811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.948 hours/ns, 2.926 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.16 | 336.16 | 336.16 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.2327 | 2.2327 | 2.2327 | 0.0 | 0.65 Output | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.00 Modify | 3.1072 | 3.1072 | 3.1072 | 0.0 | 0.91 Other | | 0.3116 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554899 ave 554899 max 554899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554899 Ave neighs/atom = 277.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.678711649682, Press = 0.471064780413974 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 249.37123 -13470.349 0 -13405.913 -730.983 31177.636 95000 251.37342 -13471.299 0 -13406.347 1205.6185 31155.646 Loop time of 312.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.277 ns/day, 86.706 hours/ns, 3.204 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.35 | 309.35 | 309.35 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93017 | 0.93017 | 0.93017 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.276 | 1.276 | 1.276 | 0.0 | 0.41 Other | | 0.5822 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555734 ave 555734 max 555734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555734 Ave neighs/atom = 277.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.672355396007, Press = 0.432220950218957 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 251.37342 -13471.299 0 -13406.347 1205.6185 31155.646 96000 256.65086 -13473.451 0 -13407.135 2076.8931 31144.423 Loop time of 319.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.271 ns/day, 88.648 hours/ns, 3.133 timesteps/s 35.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.89 | 316.89 | 316.89 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63728 | 0.63728 | 0.63728 | 0.0 | 0.20 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.2032 | 1.2032 | 1.2032 | 0.0 | 0.38 Other | | 0.3983 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556416 ave 556416 max 556416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556416 Ave neighs/atom = 278.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.664553491771, Press = -0.0117629677653521 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 256.65086 -13473.451 0 -13407.135 2076.8931 31144.423 97000 251.77049 -13469.971 0 -13404.916 423.5907 31165.34 Loop time of 350.639 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.400 hours/ns, 2.852 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 335.52 | 335.52 | 335.52 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.521 | 1.521 | 1.521 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 10.03 | 10.03 | 10.03 | 0.0 | 2.86 Other | | 3.563 | | | 1.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556992 ave 556992 max 556992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556992 Ave neighs/atom = 278.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.644450971477, Press = -0.120141153127414 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 251.77049 -13469.971 0 -13404.916 423.5907 31165.34 98000 252.39227 -13472.258 0 -13407.042 -658.13266 31175.231 Loop time of 369.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.642 hours/ns, 2.706 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 | 365.86 | 365.86 | 365.86 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57463 | 0.57463 | 0.57463 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.6309 | 2.6309 | 2.6309 | 0.0 | 0.71 Other | | 0.4483 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556127 ave 556127 max 556127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556127 Ave neighs/atom = 278.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.636748112804, Press = -0.0679659850760475 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 252.39227 -13472.258 0 -13407.042 -658.13266 31175.231 99000 258.94483 -13471.2 0 -13404.291 207.01657 31168.387 Loop time of 370.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.885 hours/ns, 2.700 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 | 367.53 | 367.53 | 367.53 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78257 | 0.78257 | 0.78257 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.813 | 1.813 | 1.813 | 0.0 | 0.49 Other | | 0.2599 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556135 ave 556135 max 556135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556135 Ave neighs/atom = 278.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.639644814266, Press = 0.210890564119931 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 258.94483 -13471.2 0 -13404.291 207.01657 31168.387 100000 254.15448 -13471.748 0 -13406.077 1812.2355 31148.495 Loop time of 402.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 111.922 hours/ns, 2.482 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.11 | 384.11 | 384.11 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.6207 | 6.6207 | 6.6207 | 0.0 | 1.64 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 11.294 | 11.294 | 11.294 | 0.0 | 2.80 Other | | 0.8968 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556526 ave 556526 max 556526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556526 Ave neighs/atom = 278.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.623440874942, Press = 0.316577385133543 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 254.15448 -13471.748 0 -13406.077 1812.2355 31148.495 101000 248.28866 -13471.745 0 -13407.589 3640.5247 31129.041 Loop time of 382.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.214 hours/ns, 2.615 timesteps/s 29.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 365.5 | 365.5 | 365.5 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.8527 | 3.8527 | 3.8527 | 0.0 | 1.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 12.757 | 12.757 | 12.757 | 0.0 | 3.34 Other | | 0.2611 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556377 ave 556377 max 556377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556377 Ave neighs/atom = 278.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.616131360952, Press = -0.353153128939272 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 248.28866 -13471.745 0 -13407.589 3640.5247 31129.041 102000 260.03424 -13470.901 0 -13403.71 -515.41659 31175.839 Loop time of 379.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.468 hours/ns, 2.634 timesteps/s 29.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.42 | 362.42 | 362.42 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0944 | 2.0944 | 2.0944 | 0.0 | 0.55 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 8.9891 | 8.9891 | 8.9891 | 0.0 | 2.37 Other | | 6.183 | | | 1.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556996 ave 556996 max 556996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556996 Ave neighs/atom = 278.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.625604700435, Press = -0.369519516304101 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 260.03424 -13470.901 0 -13403.71 -515.41659 31175.839 103000 253.49202 -13471.627 0 -13406.127 -2032.2491 31190.92 Loop time of 343.846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.513 hours/ns, 2.908 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 340.79 | 340.79 | 340.79 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89641 | 0.89641 | 0.89641 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.7643 | 1.7643 | 1.7643 | 0.0 | 0.51 Other | | 0.3945 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555823 ave 555823 max 555823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555823 Ave neighs/atom = 277.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.65531387262, Press = -0.0522243223767763 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 253.49202 -13471.627 0 -13406.127 -2032.2491 31190.92 104000 248.1078 -13469.758 0 -13405.649 383.373 31167.394 Loop time of 344.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.639 hours/ns, 2.904 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 341.16 | 341.16 | 341.16 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0927 | 1.0927 | 1.0927 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3908 | 1.3908 | 1.3908 | 0.0 | 0.40 Other | | 0.6512 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555497 ave 555497 max 555497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555497 Ave neighs/atom = 277.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.652901736084, Press = 0.329343725729139 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 248.1078 -13469.758 0 -13405.649 383.373 31167.394 105000 247.49479 -13473.457 0 -13409.506 1534.8099 31149.659 Loop time of 353.066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.074 hours/ns, 2.832 timesteps/s 32.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.26 | 344.26 | 344.26 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3064 | 2.3064 | 2.3064 | 0.0 | 0.65 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 5.7685 | 5.7685 | 5.7685 | 0.0 | 1.63 Other | | 0.7287 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555988 ave 555988 max 555988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555988 Ave neighs/atom = 277.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.642250439452, Press = 0.27373111887911 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 247.49479 -13473.457 0 -13409.506 1534.8099 31149.659 106000 260.87576 -13470.938 0 -13403.53 4416.5601 31122.717 Loop time of 341.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.794 hours/ns, 2.930 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.74 | 321.74 | 321.74 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9696 | 1.9696 | 1.9696 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 17.176 | 17.176 | 17.176 | 0.0 | 5.03 Other | | 0.3697 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556490 ave 556490 max 556490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556490 Ave neighs/atom = 278.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.63615804148, Press = -0.273310842252331 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 260.87576 -13470.938 0 -13403.53 4416.5601 31122.717 107000 256.19468 -13471.854 0 -13405.655 -880.2236 31177.732 Loop time of 320.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.964 hours/ns, 3.122 timesteps/s 35.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.92 | 316.92 | 316.92 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81566 | 0.81566 | 0.81566 | 0.0 | 0.25 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.0868 | 2.0868 | 2.0868 | 0.0 | 0.65 Other | | 0.4468 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557237 ave 557237 max 557237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557237 Ave neighs/atom = 278.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.641908560961, Press = -0.579762366801086 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 256.19468 -13471.854 0 -13405.655 -880.2236 31177.732 108000 250.32453 -13470.583 0 -13405.902 -2365.7438 31195.741 Loop time of 334.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.825 hours/ns, 2.992 timesteps/s 34.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.01 | 330.01 | 330.01 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3661 | 1.3661 | 1.3661 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.544 | 2.544 | 2.544 | 0.0 | 0.76 Other | | 0.2499 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556035 ave 556035 max 556035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556035 Ave neighs/atom = 278.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.654657413707, Press = -0.00540914467603295 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 250.32453 -13470.583 0 -13405.902 -2365.7438 31195.741 109000 252.55659 -13470.847 0 -13405.589 -1715.7211 31187.61 Loop time of 365.119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.422 hours/ns, 2.739 timesteps/s 31.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.45 | 362.45 | 362.45 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42369 | 0.42369 | 0.42369 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.4817 | 1.4817 | 1.4817 | 0.0 | 0.41 Other | | 0.7648 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555598 ave 555598 max 555598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555598 Ave neighs/atom = 277.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.656891517913, Press = 0.332339943425488 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 252.55659 -13470.847 0 -13405.589 -1715.7211 31187.61 110000 248.66986 -13471.932 0 -13407.678 157.14413 31166.451 Loop time of 371.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.283 hours/ns, 2.689 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 | 367.64 | 367.64 | 367.64 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.235 | 1.235 | 1.235 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.3227 | 2.3227 | 2.3227 | 0.0 | 0.62 Other | | 0.623 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555730 ave 555730 max 555730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555730 Ave neighs/atom = 277.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.66684539874, Press = 0.406472583479451 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 248.66986 -13471.932 0 -13407.678 157.14413 31166.451 111000 260.80868 -13471.118 0 -13403.728 509.18131 31164.121 Loop time of 371.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.213 hours/ns, 2.691 timesteps/s 30.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timingtal --------------------------------------------------------------- Pair | 368.21 | 368.21 | 368.21 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93345 | 0.93345 | 0.93345 | 0.0 | 0.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.0431 | 2.0431 | 2.0431 | 0.0 | 0.55 Other | | 0.2883 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555570 ave 555570 max 555570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555570 Ave neighs/atom = 277.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.524718281754, Press = 0.0719180889867061 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 294.05667 -13459.167 0 -13383.186 796.37388 31182.686 112000 294.49478 -13461.037 0 -13384.942 1967.8084 31166.06 Loop time of 367.796 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.166 hours/ns, 2.719 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 | 357.51 | 357.51 | 357.51 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.6129 | 3.6129 | 3.6129 | 0.0 | 0.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 5.8082 | 5.8082 | 5.8082 | 0.0 | 1.58 Other | | 0.8667 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555795 ave 555795 max 555795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555795 Ave neighs/atom = 277.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.524785894153, Press = 0.265715678838663 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 294.49478 -13461.037 0 -13384.942 1967.8084 31166.06 113000 302.47267 -13462.843 0 -13384.686 1656.827 31169.835 Loop time of 360.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.246 hours/ns, 2.771 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 357.68 | 357.68 | 357.68 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89544 | 0.89544 | 0.89544 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.7543 | 1.7543 | 1.7543 | 0.0 | 0.49 Other | | 0.5614 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556002 ave 556002 max 556002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556002 Ave neighs/atom = 278.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.546779459559, Press = 0.804874429049032 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 302.47267 -13462.843 0 -13384.686 1656.827 31169.835 1140 -13469.461 0 -13403.776 -498.34046 31176.779 114000 253.64817 -13472.829 0 -13407.289 600.08086 31161.396 Loop time of 353.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.178 hours/ns, 2.829 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.91 | 349.91 | 349.91 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.069 | 1.069 | 1.069 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.0154 | 2.0154 | 2.0154 | 0.0 | 0.57 Other | | 0.4422 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555599 ave 555599 max 555599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555599 Ave neighs/atom = 277.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.726157546408, Press = 0.0370974497648175 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 253.64817 -13472.829 0 -13407.289 600.08086 31161.396 115000 257.06015 -13470.091 0 -13403.669 2082.8709 31148.264 Loop time of 347.123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.423 hours/ns, 2.881 timesteps/s 32.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 343.98 | 343.98 | 343.98 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0765 | 1.0765 | 1.0765 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.1931 | 1.1931 | 1.1931 | 0.0 | 0.34 Other | | 0.8761 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556298 ave 556298 max 556298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556298 Ave neighs/atom = 278.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.751095203562, Press = -0.37838922271591 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 257.06015 -13470.091 0 -13403.669 2082.8709 31148.264 116000 257.37892 -13472.148 0 -13405.644 -2166.9903 31193.262 Loop time of 343.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.513 hours/ns, 2.908 timesteps/s 32.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 341.25 | 341.25 | 341.25 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58748 | 0.58748 | 0.58748 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.4229 | 1.4229 | 1.4229 | 0.0 | 0.41 Other | | 0.5816 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556516 ave 556516 max 556516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556516 Ave neighs/atom = 278.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.761485151155, Press = -0.334644873268873 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 257.37892 -13472.148 0 -13405.644 -2166.9903 31193.262 117000 257.3909 -13471.363 0 -13404.856 -2284.5317 31194.736 Loop time of 341.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.947 hours/ns, 2.926 timesteps/s 33.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.69 | 338.69 | 338.69 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87676 | 0.87676 | 0.87676 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.703 | 1.703 | 1.703 | 0.0 | 0.50 Other | | 0.5433 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555730 ave 555730 max 555730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555730 Ave neighs/atom = 277.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.789020903582, Press = 0.0484103565253741 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 257.3909 -13471.363 0 -13404.856 -2284.5317 31194.736 118000 253.66024 -13469.695 0 -13404.151 -211.15303 31174.851 Loop time of 341.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.945 hours/ns, 2.926 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.76 | 336.76 | 336.76 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8882 | 1.8882 | 1.8882 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 2.7107 | 2.7107 | 2.7107 | 0.0 | 0.79 Other | | 0.4438 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555592 ave 555592 max 555592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555592 Ave neighs/atom = 277.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.790048914475, Press = 0.352255352692811 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 253.66024 -13469.695 0 -13404.151 -211.15303 31174.851 119000 250.94387 -13472.804 0 -13407.962 1113.9031 31156.169 Loop time of 317.181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.272 ns/day, 88.106 hours/ns, 3.153 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.39 | 313.39 | 313.39 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0076 | 1.0076 | 1.0076 | 0.0 | 0.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.316 | 2.316 | 2.316 | 0.0 | 0.73 Other | | 0.4648 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556162 ave 556162 max 556162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556162 Ave neighs/atom = 278.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.79582748908, Press = 0.206969808230611 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 250.94387 -13472.804 0 -13407.962 1113.9031 31156.169 120000 254.80654 -13471.033 0 -13405.193 1479.3087 31153.822 Loop time of 325.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.266 ns/day, 90.345 hours/ns, 3.075 timesteps/s 35.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.22 | 323.22 | 323.22 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2733 | 0.2733 | 0.2733 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5029 | 1.5029 | 1.5029 | 0.0 | 0.46 Other | | 0.2437 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556211 ave 556211 max 556211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556211 Ave neighs/atom = 278.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.795170784315, Press = 0.00977760046128438 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 254.80654 -13471.033 0 -13405.193 1479.3087 31153.822 121000 249.34066 -13471.7 0 -13407.273 -278.16832 31171.098 Loop time of 328.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.143 hours/ns, 3.048 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.68 | 325.68 | 325.68 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77943 | 0.77943 | 0.77943 | 0.0 | 0.24 Output | 0.065221 | 0.065221 | 0.065221 | 0.0 | 0.02 Modify | 1.212 | 1.212 | 1.212 | 0.0 | 0.37 Other | | 0.3783 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556489 ave 556489 max 556489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556489 Ave neighs/atom = 278.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807849387178, Press = -0.115688399628081 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 249.34066 -13471.7 0 -13407.273 -278.16832 31171.098 122000 254.24575 -13469.133 0 -13403.438 -1277.8977 31186.294 Loop time of 321.063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.184 hours/ns, 3.115 timesteps/s 35.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318.77 | 318.77 | 318.77 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37917 | 0.37917 | 0.37917 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.4906 | 1.4906 | 1.4906 | 0.0 | 0.46 Other | | 0.4242 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556371 ave 556371 max 556371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556371 Ave neighs/atom = 278.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.823786844558, Press = -0.110090118309302 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 254.24575 -13469.133 0 -13403.438 -1277.8977 31186.294 123000 254.79134 -13471.807 0 -13405.971 -724.47388 31177.239 Loop time of 361.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.295 hours/ns, 2.770 timesteps/s 31.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 357.09 | 357.09 | 357.09 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2463 | 1.2463 | 1.2463 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 2.1674 | 2.1674 | 2.1674 | 0.0 | 0.60 Other | | 0.5608 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555869 ave 555869 max 555869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555869 Ave neighs/atom = 277.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837211352644, Press = 0.25188972430396 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 254.79134 -13471.807 0 -13405.971 -724.47388 31177.239 124000 253.36141 -13473.278 0 -13407.812 3739.4047 31125.321 Loop time of 369.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.693 hours/ns, 2.705 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 | 366.41 | 366.41 | 366.41 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.67661 | 0.67661 | 0.67661 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 1.9451 | 1.9451 | 1.9451 | 0.0 | 0.53 Other | | 0.6596 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555967 ave 555967 max 555967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555967 Ave neighs/atom = 277.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.852463057032, Press = 0.822570302372789 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 253.36141 -13473.278 0 -13407.812 3739.4047 31125.321 125000 253.62556 -13470.433 0 -13404.899 4840.2493 31118.017 Loop time of 372.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.523 hours/ns, 2.683 timesteps/s 30.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.76 | 367.76 | 367.76 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5174 | 1.5174 | 1.5174 | 0.0 | 0.41 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 2.4772 | 2.4772 | 2.4772 | 0.0 | 0.66 Other | | 0.9247 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556861 ave 556861 max 556861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556861 Ave neighs/atom = 278.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850831036845, Press = 0.0429132712277371 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 253.62556 -13470.433 0 -13404.899 4840.2493 31118.017 126000 243.33671 -13470.322 0 -13407.446 1006.0883 31158.54 Loop time of 369.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.583 hours/ns, 2.708 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 | 366.11 | 366.11 | 366.11 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.78798 | 0.78798 | 0.78798 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1063 | 2.1063 | 2.1063 | 0.0 | 0.57 Other | | 0.2922 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557204 ave 557204 max 557204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557204 Ave neighs/atom = 278.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84250529606, Press = -0.0938926983443992 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 243.33671 -13470.322 0 -13407.446 1006.0883 31158.54 127000 252.36317 -13469.303 0 -13404.095 -454.62509 31177.855 Loop time of 371.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.320 hours/ns, 2.689 timesteps/s 30.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.13 | 369.13 | 369.13 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70679 | 0.70679 | 0.70679 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5674 | 1.5674 | 1.5674 | 0.0 | 0.42 Other | | 0.5534 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556171 ave 556171 max 556171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556171 Ave neighs/atom = 278.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857385169376, Press = -0.0574969866466684 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 252.36317 -13469.303 0 -13404.095 -454.62509 31177.855 128000 256.12815 -13473.464 0 -13407.283 -2018.8376 31187.625 Loop time of 370.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.865 hours/ns, 2.700 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 | 366.58 | 366.58 | 366.58 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74176 | 0.74176 | 0.74176 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.9082 | 2.9082 | 2.9082 | 0.0 | 0.79 Other | | 0.08827 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555994 ave 555994 max 555994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555994 Ave neighs/atom = 277.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.859560252174, Press = -0.0688119472426238 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 256.12815 -13473.464 0 -13407.283 -2018.8376 31187.625 129000 248.31225 -13471.081 0 -13406.919 -2582.3289 31198.423 Loop time of 377.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.854 hours/ns, 2.649 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 | 367.59 | 367.59 | 367.59 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43364 | 0.43364 | 0.43364 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 9.2692 | 9.2692 | 9.2692 | 0.0 | 2.46 Other | | 0.1787 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555790 ave 555790 max 555790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555790 Ave neighs/atom = 277.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861764410661, Press = 0.356829338562656 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 248.31225 -13471.081 0 -13406.919 -2582.3289 31198.423 130000 251.97536 -13471.566 0 -13406.458 769.45468 31160.58 Loop time of 392.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.220 ns/day, 109.155 hours/ns, 2.545 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.98 | 388.98 | 388.98 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97902 | 0.97902 | 0.97902 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 2.65 | 2.65 | 2.65 | 0.0 | 0.67 Other | | 0.3492 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555563 ave 555563 max 555563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555563 Ave neighs/atom = 277.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840504275128, Press = 0.476425637872814 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 251.97536 -13471.566 0 -13406.458 769.45468 31160.58 131000 249.36009 -13470.915 0 -13406.483 2008.3448 31147.511 Loop time of 401.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.592 hours/ns, 2.489 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 | 398.74 | 398.74 | 398.74 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60952 | 0.60952 | 0.60952 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7054 | 1.7054 | 1.7054 | 0.0 | 0.42 Other | | 0.6795 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556148 ave 556148 max 556148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556148 Ave neighs/atom = 278.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840093100779, Press = 0.112341858598641 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 249.36009 -13470.915 0 -13406.483 2008.3448 31147.511 132000 255.3072 -13470.6 0 -13404.631 410.93364 31166.994 Loop time of 405.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.744 hours/ns, 2.464 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 | 401.8 | 401.8 | 401.8 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.008 | 1.008 | 1.008 | 0.0 | 0.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.5437 | 2.5437 | 2.5437 | 0.0 | 0.63 Other | | 0.5263 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556619 ave 556619 max 556619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556619 Ave neighs/atom = 278.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.826861894581, Press = -0.0596474650373299 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 255.3072 -13470.6 0 -13404.631 410.93364 31166.994 133000 252.51739 -13471.782 0 -13406.534 -1482.0711 31184.201 Loop time of 396.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.074 hours/ns, 2.524 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 | 393.39 | 393.39 | 393.39 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.69934 | 0.69934 | 0.69934 | 0.0 | 0.18 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.8668 | 1.8668 | 1.8668 | 0.0 | 0.47 Other | | 0.3142 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556144 ave 556144 max 556144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556144 Ave neighs/atom = 278.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.826743148417, Press = 0.00677248087641882 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 252.51739 -13471.782 0 -13406.534 -1482.0711 31184.201 134000 260.73546 -13471.167 0 -13403.796 -1428.4591 31186.5 Loop time of 402.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.884 hours/ns, 2.483 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 | 398.85 | 398.85 | 398.85 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70226 | 0.70226 | 0.70226 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.6191 | 2.6191 | 2.6191 | 0.0 | 0.65 Other | | 0.6076 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555822 ave 555822 max 555822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555822 Ave neighs/atom = 277.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828163186434, Press = 0.218375395324852 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 260.73546 -13471.167 0 -13403.796 -1428.4591 31186.5 135000 251.43216 -13470.751 0 -13405.783 3364.0433 31132.35 Loop time of 395.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 109.850 hours/ns, 2.529 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 | 392.29 | 392.29 | 392.29 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.076 | 1.076 | 1.076 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7705 | 1.7705 | 1.7705 | 0.0 | 0.45 Other | | 0.3256 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556111 ave 556111 max 556111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556111 Ave neighs/atom = 278.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844911451976, Press = 0.484540281282559 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 251.43216 -13470.751 0 -13405.783 3364.0433 31132.35 136000 255.60257 -13469.668 0 -13403.622 6489.3396 31102.991 Loop time of 390.985 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.607 hours/ns, 2.558 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 | 387.53 | 387.53 | 387.53 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6016 | 1.6016 | 1.6016 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.492 | 1.492 | 1.492 | 0.0 | 0.38 Other | | 0.3577 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556946 ave 556946 max 556946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556946 Ave neighs/atom = 278.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851972930689, Press = -0.141069848421329 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 255.60257 -13469.668 0 -13403.622 6489.3396 31102.991 137000 254.56863 -13472.476 0 -13406.698 770.33793 31158.015 Loop time of 394.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.644 hours/ns, 2.533 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 | 390.5 | 390.5 | 390.5 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1713 | 1.1713 | 1.1713 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 2.4769 | 2.4769 | 2.4769 | 0.0 | 0.63 Other | | 0.5711 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557280 ave 557280 max 557280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557280 Ave neighs/atom = 278.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855313911062, Press = -0.118364602274487 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 254.56863 -13472.476 0 -13406.698 770.33793 31158.015 138000 257.59763 -13471.285 0 -13404.724 -1175.6282 31182.738 Loop time of 381.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.098 hours/ns, 2.618 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 | 378.72 | 378.72 | 378.72 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3031 | 1.3031 | 1.3031 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6328 | 1.6328 | 1.6328 | 0.0 | 0.43 Other | | 0.2949 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8497 ave 8497 max 8497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556479 ave 556479 max 556479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556479 Ave neighs/atom = 278.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87371893472, Press = -0.0422097634323579 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 257.59763 -13471.285 0 -13404.724 -1175.6282 31182.738 139000 261.1313 -13471.532 0 -13404.058 -1374.6656 31184.17 Loop time of 382.846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.226 ns/day, 106.346 hours/ns, 2.612 timesteps/s 29.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.01 | 379.01 | 379.01 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87631 | 0.87631 | 0.87631 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3208 | 2.3208 | 2.3208 | 0.0 | 0.61 Other | | 0.6345 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556033 ave 556033 max 556033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556033 Ave neighs/atom = 278.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882017450372, Press = 0.191409031797178 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 261.1313 -13471.532 0 -13404.058 -1374.6656 31184.17 140000 251.97405 -13471.499 0 -13406.391 18.275974 31170.261 Loop time of 372.472 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.464 hours/ns, 2.685 timesteps/s 30.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.04 | 369.04 | 369.04 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6276 | 0.6276 | 0.6276 | 0.0 | 0.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.4691 | 2.4691 | 2.4691 | 0.0 | 0.66 Other | | 0.3372 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555496 ave 555496 max 555496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555496 Ave neighs/atom = 277.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886234411362, Press = 0.371551443999023 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 251.97405 -13471.499 0 -13406.391 18.275974 31170.261 141000 248.79887 -13470.417 0 -13406.13 4126.0864 31124.247 Loop time of 368.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.350 hours/ns, 2.714 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 | 365.37 | 365.37 | 365.37 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91395 | 0.91395 | 0.91395 | 0.0 | 0.25 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.9058 | 1.9058 | 1.9058 | 0.0 | 0.52 Other | | 0.2674 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555996 ave 555996 max 555996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555996 Ave neighs/atom = 277.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891598008957, Press = 0.436003252982628 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 248.79887 -13470.417 0 -13406.13 4126.0864 31124.247 142000 253.88953 -13470.992 0 -13405.389 2807.3369 31139.65 Loop time of 362.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.822 hours/ns, 2.755 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.55 | 359.55 | 359.55 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4066 | 1.4066 | 1.4066 | 0.0 | 0.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.399 | 1.399 | 1.399 | 0.0 | 0.39 Other | | 0.6014 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556997 ave 556997 max 556997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556997 Ave neighs/atom = 278.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884910520104, Press = 0.0517229908831223 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 253.88953 -13470.992 0 -13405.389 2807.3369 31139.65 143000 247.55699 -13473.534 0 -13409.568 559.87075 31159.723 Loop time of 361.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.317 hours/ns, 2.769 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 | 358.36 | 358.36 | 358.36 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87061 | 0.87061 | 0.87061 | 0.0 | 0.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.7321 | 1.7321 | 1.7321 | 0.0 | 0.48 Other | | 0.1823 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556343 ave 556343 max 556343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556343 Ave neighs/atom = 278.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877600264423, Press = 0.0299552944398468 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 247.55699 -13473.534 0 -13409.568 559.87075 31159.723 144000 256.03972 -13471.323 0 -13405.165 -1056.7891 31181.355 Loop time of 343.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.463 hours/ns, 2.910 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.89 | 338.89 | 338.89 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59136 | 0.59136 | 0.59136 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.7724 | 1.7724 | 1.7724 | 0.0 | 0.52 Other | | 2.413 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556239 ave 556239 max 556239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556239 Ave neighs/atom = 278.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869022825824, Press = 0.143959514701079 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 256.03972 -13471.323 0 -13405.165 -1056.7891 31181.355 145000 251.58686 -13473.373 0 -13408.365 467.37465 31161.78 Loop time of 351.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.521 hours/ns, 2.848 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 338.79 | 338.79 | 338.79 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7319 | 1.7319 | 1.7319 | 0.0 | 0.49 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 5.9874 | 5.9874 | 5.9874 | 0.0 | 1.71 Other | | 4.571 | | | 1.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555798 ave 555798 max 555798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555798 Ave neighs/atom = 277.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.853985168762, Press = 0.321904660633554 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 251.58686 -13473.373 0 -13408.365 467.37465 31161.78 146000 249.5668 -13471.835 0 -13407.349 2632.0354 31139.674 Loop time of 320.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.099 hours/ns, 3.118 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 | 318.09 | 318.09 | 318.09 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75296 | 0.75296 | 0.75296 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.5753 | 1.5753 | 1.5753 | 0.0 | 0.49 Other | | 0.3365 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556596 ave 556596 max 556596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556596 Ave neighs/atom = 278.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.85743522161, Press = 0.168565390169704 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 249.5668 -13471.835 0 -13407.349 2632.0354 31139.674 147000 259.70237 -13469.282 0 -13402.178 1405.3332 31157.84 Loop time of 313.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.276 ns/day, 86.976 hours/ns, 3.194 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.5 | 310.5 | 310.5 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.60826 | 0.60826 | 0.60826 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.2557 | 1.2557 | 1.2557 | 0.0 | 0.40 Other | | 0.7468 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556534 ave 556534 max 556534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556534 Ave neighs/atom = 278.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.871558279164, Press = -0.280570576889682 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 259.70237 -13469.282 0 -13402.178 1405.3332 31157.84 148000 249.19605 -13471.396 0 -13407.006 -1309.8007 31184.544 Loop time of 327.589 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 90.997 hours/ns, 3.053 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.89 | 324.89 | 324.89 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85231 | 0.85231 | 0.85231 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4026 | 1.4026 | 1.4026 | 0.0 | 0.43 Other | | 0.4483 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556407 ave 556407 max 556407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556407 Ave neighs/atom = 278.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877305343989, Press = -0.079277458739559 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 249.19605 -13471.396 0 -13407.006 -1309.8007 31184.544 149000 254.9358 -13471.39 0 -13405.517 -610.74541 31175.556 Loop time of 328.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.178 hours/ns, 3.047 timesteps/s 34.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.17 | 325.17 | 325.17 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76732 | 0.76732 | 0.76732 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.9587 | 1.9587 | 1.9587 | 0.0 | 0.60 Other | | 0.3493 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556133 ave 556133 max 556133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556133 Ave neighs/atom = 278.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889567341394, Press = 0.052188840125771 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step 0 -13383.731 2080.1229 31166.795 150000 291.51557 -13459.449 0 -13384.124 -924.26739 31200.682 Loop time of 335.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.229 hours/ns, 2.980 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.36 | 332.36 | 332.36 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75387 | 0.75387 | 0.75387 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.83 | 1.83 | 1.83 | 0.0 | 0.55 Other | | 0.6762 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556278 ave 556278 max 556278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556278 Ave neighs/atom = 278.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438708167603, Press = 0.347446527299558 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 291.51557 -13459.449 0 -13384.124 -924.26739 31200.682 151000 297.634 -13459.939 0 -13383.033 86.556596 31189.89 Loop time of 337.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.786 hours/ns, 2.962 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 334.63 | 334.63 | 334.63 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8195 | 0.8195 | 0.8195 | 0.0 | 0.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.1112 | 2.1112 | 2.1112 | 0.0 | 0.63 Other | | 0.06833 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555922 ave 555922 max 555922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555922 Ave neighs/atom = 277.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438800834498, Press = 0.268217306180748 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 297.634 -13459.939 0 -13383.033 86.556596 31189.89 152000 293.899 -13461.732 0 -13385.791 -705.26998 31195.938 Loop time of 335.774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.270 hours/ns, 2.978 timesteps/s 34.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.36 | 332.36 | 332.36 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95347 | 0.95347 | 0.95347 | 0.0 | 0.28 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0857 | 2.0857 | 2.0857 | 0.0 | 0.62 Other | | 0.3777 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555662 ave 555662 max 555662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555662 Ave neighs/atom = 277.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440221696022, Press = 0.109679450415206 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 293.899 -13461.732 0 -13385.791 -705.26998 31195.938 153000 294.8188 -13461.32 0 -13385.141 -2476.7744 31215.873 Loop time of 336.172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.381 hours/ns, 2.975 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.85 | 332.85 | 332.85 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2872 | 1.2872 | 1.2872 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.5946 | 1.5946 | 1.5946 | 0.0 | 0.47 Other | | 0.4392 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555383 ave 555383 max 555383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555383 Ave neighs/atom = 277.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435107515579, Press = 0.032661072817234 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 294.8188 -13461.32 0 -13385.141 -2476.7744 31215.873 154000 295.07156 -13461.288 0 -13385.044 -1805.5315 31207.55 Loop time of 335.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 93.135 hours/ns, 2.983 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.59 | 332.59 | 332.59 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54488 | 0.54488 | 0.54488 | 0.0 | 0.16 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.744 | 1.744 | 1.744 | 0.0 | 0.52 Other | | 0.4018 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8491 ave 8491 max 8491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554934 ave 554934 max 554934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554934 Ave neighs/atom = 277.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41351477316, Press = -0.308169020293099 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 295.07156 -13461.288 0 -13385.044 -1805.5315 31207.55 155000 292.32097 -13462.882 0 -13387.349 390.79729 31181.32 Loop time of 335.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 93.145 hours/ns, 2.982 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.98 | 332.98 | 332.98 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5146 | 0.5146 | 0.5146 | 0.0 | 0.15 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.3244 | 1.3244 | 1.3244 | 0.0 | 0.39 Other | | 0.5007 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555271 ave 555271 max 555271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555271 Ave neighs/atom = 277.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410431129563, Press = -0.16063024174051 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 292.32097 -13462.882 0 -13387.349 390.79729 31181.32 156000 295.0455 -13461.314 0 -13385.077 2135.0815 31165.194 Loop time of 328.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.122 hours/ns, 3.048 timesteps/s 35.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.38 | 324.38 | 324.38 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.91299 | 0.91299 | 0.91299 | 0.0 | 0.28 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 2.3969 | 2.3969 | 2.3969 | 0.0 | 0.73 Other | | 0.3496 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555984 ave 555984 max 555984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555984 Ave neighs/atom = 277.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409409923973, Press = 0.157389956488421 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 295.0455 -13461.314 0 -13385.077 2135.0815 31165.194 157000 294.17886 -13460.991 0 -13384.978 187.51298 31185.712 Loop time of 316.02 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.783 hours/ns, 3.164 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.4 | 313.4 | 313.4 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74147 | 0.74147 | 0.74147 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.4589 | 1.4589 | 1.4589 | 0.0 | 0.46 Other | | 0.4185 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556189 ave 556189 max 556189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556189 Ave neighs/atom = 278.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425950138905, Press = 0.270940184067667 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 294.17886 -13460.991 0 -13384.978 187.51298 31185.712 158000 297.7514 -13459.181 0 -13382.245 -62.275936 31191.504 Loop time of 294.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.293 ns/day, 81.824 hours/ns, 3.395 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.09 | 292.09 | 292.09 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77788 | 0.77788 | 0.77788 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.4155 | 1.4155 | 1.4155 | 0.0 | 0.48 Other | | 0.2877 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556190 ave 556190 max 556190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556190 Ave neighs/atom = 278.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423052370566, Press = 0.141023960420424 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 297.7514 -13459.181 0 -13382.245 -62.275936 31191.504 159000 281.99689 -13458.597 0 -13385.732 138.14155 31190.722 Loop time of 282.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.402 hours/ns, 3.543 timesteps/s 40.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.77 | 279.77 | 279.77 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55414 | 0.55414 | 0.55414 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6393 | 1.6393 | 1.6393 | 0.0 | 0.58 Other | | 0.2878 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555827 ave 555827 max 555827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555827 Ave neighs/atom = 277.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426850618588, Press = 0.128186984305813 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 281.99689 -13458.597 0 -13385.732 138.14155 31190.722 160000 297.4506 -13458.707 0 -13381.849 -1838.5051 31210.373 Loop time of 293.626 on 1 procs for 1000 steps with 2000 atoms Performance: 0.294 ns/day, 81.563 hours/ns, 3.406 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 290.56 | 290.56 | 290.56 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81989 | 0.81989 | 0.81989 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.6961 | 1.6961 | 1.6961 | 0.0 | 0.58 Other | | 0.5534 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555768 ave 555768 max 555768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555768 Ave neighs/atom = 277.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445714639347, Press = 0.200896564794142 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 297.4506 -13458.707 0 -13381.849 -1838.5051 31210.373 161000 293.28797 -13461.707 0 -13385.924 -3659.0891 31229.446 Loop time of 298.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.289 ns/day, 82.964 hours/ns, 3.348 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 295.85 | 295.85 | 295.85 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.88455 | 0.88455 | 0.88455 | 0.0 | 0.30 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.7784 | 1.7784 | 1.7784 | 0.0 | 0.60 Other | | 0.1623 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 554754 ave 554754 max 554754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554754 Ave neighs/atom = 277.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450728152584, Press = -0.0997592290122211 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 293.28797 -13461.707 0 -13385.924 -3659.0891 31229.446 162000 293.14338 -13458.358 0 -13382.612 -480.20104 31196.466 Loop time of 277.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.312 ns/day, 77.035 hours/ns, 3.606 timesteps/s 41.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.96 | 274.96 | 274.96 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59118 | 0.59118 | 0.59118 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2148 | 1.2148 | 1.2148 | 0.0 | 0.44 Other | | 0.5571 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555267 ave 555267 max 555267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555267 Ave neighs/atom = 277.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466713748044, Press = -0.246042470255577 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 293.14338 -13458.358 0 -13382.612 -480.20104 31196.466 163000 294.31762 -13459.987 0 -13383.938 1188.6496 31177.61 Loop time of 277.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.147 hours/ns, 3.601 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.12 | 275.12 | 275.12 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0934 | 1.0934 | 1.0934 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.3144 | 1.3144 | 1.3144 | 0.0 | 0.47 Other | | 0.1966 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555288 ave 555288 max 555288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555288 Ave neighs/atom = 277.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459460010855, Press = -0.0299331142558638 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 294.31762 -13459.987 0 -13383.938 1188.6496 31177.61 164000 290.22931 -13462.172 0 -13387.179 974.51711 31175.799 Loop time of 274.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.179 hours/ns, 3.646 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.95 | 271.95 | 271.95 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71762 | 0.71762 | 0.71762 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 1.2428 | 1.2428 | 1.2428 | 0.0 | 0.45 Other | | 0.3371 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556043 ave 556043 max 556043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556043 Ave neighs/atom = 278.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442434776277, Press = 0.14901243979863 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 290.22931 -13462.172 0 -13387.179 974.51711 31175.799 165000 291.54771 -13459.397 0 -13384.064 800.85446 31180.849 Loop time of 261.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.331 ns/day, 72.586 hours/ns, 3.827 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.34 | 259.34 | 259.34 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6591 | 0.6591 | 0.6591 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.988 | 0.988 | 0.988 | 0.0 | 0.38 Other | | 0.3247 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555865 ave 555865 max 555865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555865 Ave neighs/atom = 277.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426764111372, Press = 0.160910876253158 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 291.54771 -13459.397 0 -13384.064 800.85446 31180.849 166000 291.55274 -13462.515 0 -13387.18 667.77023 31179.574 Loop time of 279.117 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.533 hours/ns, 3.583 timesteps/s 41.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.66 | 276.66 | 276.66 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87281 | 0.87281 | 0.87281 | 0.0 | 0.31 Output | 0.040852 | 0.040852 | 0.040852 | 0.0 | 0.01 Modify | 1.3562 | 1.3562 | 1.3562 | 0.0 | 0.49 Other | | 0.1917 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555817 ave 555817 max 555817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555817 Ave neighs/atom = 277.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41664321327, Press = 0.172597087180544 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 291.55274 -13462.515 0 -13387.18 667.77023 31179.574 167000 289.96962 -13460.018 0 -13385.093 101.03912 31187.207 Loop time of 322.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.452 hours/ns, 3.105 timesteps/s 35.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.08 | 319.08 | 319.08 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87251 | 0.87251 | 0.87251 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.7461 | 1.7461 | 1.7461 | 0.0 | 0.54 Other | | 0.3319 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555732 ave 555732 max 555732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555732 Ave neighs/atom = 277.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395702221124, Press = 0.455975341224598 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 289.96962 -13460.018 0 -13385.093 101.03912 31187.207 168000 294.14028 -13461.572 0 -13385.569 -3709.3635 31227.924 Loop time of 305.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.836 hours/ns, 3.274 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.71 | 302.71 | 302.71 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61611 | 0.61611 | 0.61611 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5654 | 1.5654 | 1.5654 | 0.0 | 0.51 Other | | 0.5115 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555899 ave 555899 max 555899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555899 Ave neighs/atom = 277.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.394366196202, Press = 0.303975959042545 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 294.14028 -13461.572 0 -13385.569 -3709.3635 31227.924 169000 288.3419 -13459.591 0 -13385.086 -1892.5727 31209.89 Loop time of 291.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.297 ns/day, 80.835 hours/ns, 3.436 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.18 | 288.18 | 288.18 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74286 | 0.74286 | 0.74286 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6237 | 1.6237 | 1.6237 | 0.0 | 0.56 Other | | 0.4561 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555054 ave 555054 max 555054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555054 Ave neighs/atom = 277.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374059086317, Press = -0.00346943972459184 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 288.3419 -13459.591 0 -13385.086 -1892.5727 31209.89 170000 290.90273 -13462.694 0 -13387.527 -802.91722 31195.132 Loop time of 347.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.595 hours/ns, 2.876 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.34 | 320.34 | 320.34 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8958 | 6.8958 | 6.8958 | 0.0 | 1.98 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 19.261 | 19.261 | 19.261 | 0.0 | 5.54 Other | | 1.25 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555297 ave 555297 max 555297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555297 Ave neighs/atom = 277.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.365967907118, Press = 0.0127959719835768 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 290.90273 -13462.694 0 -13387.527 -802.91722 31195.132 171000 290.60269 -13458.807 0 -13383.717 -571.01123 31197.602 Loop time of 345.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 95.845 hours/ns, 2.898 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 341.82 | 341.82 | 341.82 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65424 | 0.65424 | 0.65424 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.8323 | 1.8323 | 1.8323 | 0.0 | 0.53 Other | | 0.7329 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555879 ave 555879 max 555879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555879 Ave neighs/atom = 277.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36265231623, Press = 0.110102596371394 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 290.60269 -13458.807 0 -13383.717 -571.01123 31197.602 172000 288.00149 -13461.013 0 -13386.596 -572.49667 31193.736 Loop time of 343.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.251 ns/day, 95.553 hours/ns, 2.907 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 340.86 | 340.86 | 340.86 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.8778 | 0.8778 | 0.8778 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6446 | 1.6446 | 1.6446 | 0.0 | 0.48 Other | | 0.6026 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556109 ave 556109 max 556109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556109 Ave neighs/atom = 278.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376724281288, Press = 0.0951854730331118 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 288.00149 -13461.013 0 -13386.596 -572.49667 31193.736 173000 294.97306 -13459.789 0 -13383.571 -51.508483 31191.705 Loop time of 348.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.802 hours/ns, 2.870 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.52 | 344.52 | 344.52 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1183 | 1.1183 | 1.1183 | 0.0 | 0.32 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 2.4514 | 2.4514 | 2.4514 | 0.0 | 0.70 Other | | 0.3949 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555838 ave 555838 max 555838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555838 Ave neighs/atom = 277.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384377934846, Press = 0.100872751198662 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 294.97306 -13459.789 0 -13383.571 -51.508483 31191.705 174000 288.95402 -13462.748 0 -13388.085 956.5779 31173.7 Loop time of 350.044 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 97.235 hours/ns, 2.857 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 346.91 | 346.91 | 346.91 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72186 | 0.72186 | 0.72186 | 0.0 | 0.21 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.6886 | 1.6886 | 1.6886 | 0.0 | 0.48 Other | | 0.7208 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556070 ave 556070 max 556070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556070 Ave neighs/atom = 278.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37262757031, Press = 0.244732566788696 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 288.95402 -13462.748 0 -13388.085 956.5779 31173.7 175000 291.54099 -13459.091 0 -13383.76 39.901224 31191.857 Loop time of 348.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.799 hours/ns, 2.870 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.31 | 345.31 | 345.31 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1413 | 1.1413 | 1.1413 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.495 | 1.495 | 1.495 | 0.0 | 0.43 Other | | 0.5329 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556108 ave 556108 max 556108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556108 Ave neighs/atom = 278.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36792858295, Press = 0.361220707460602 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 291.54099 -13459.091 0 -13383.76 39.901224 31191.857 176000 294.70347 -13461.665 0 -13385.516 -2557.1763 31214.259 Loop time of 327.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 90.999 hours/ns, 3.053 timesteps/s 35.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.14 | 325.14 | 325.14 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57737 | 0.57737 | 0.57737 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.5017 | 1.5017 | 1.5017 | 0.0 | 0.46 Other | | 0.3739 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556076 ave 556076 max 556076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556076 Ave neighs/atom = 278.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368472099852, Press = 0.273459337564004 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 294.70347 -13461.665 0 -13385.516 -2557.1763 31214.259 177000 291.8942 -13460.978 0 -13385.555 -1763.3544 31208.441 Loop time of 352.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.872 hours/ns, 2.838 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 | 329.37 | 329.37 | 329.37 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1056 | 1.1056 | 1.1056 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 14.497 | 14.497 | 14.497 | 0.0 | 4.11 Other | | 7.366 | | | 2.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556201 ave 556201 max 556201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556201 Ave neighs/atom = 278.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.834187866518, Press = 0.158735395833585 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 256.31968 -13469.779 0 -13403.548 672.17606 31164.014 178000 251.33395 -13471.151 0 -13406.208 -77.136084 31170.102 Loop time of 347.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.614 hours/ns, 2.875 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 | 320.59 | 320.59 | 320.59 | 0.0 | 92.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.82982 | 0.82982 | 0.82982 | 0.0 | 0.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 17.256 | 17.256 | 17.256 | 0.0 | 4.96 Other | | 9.129 | | | 2.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555992 ave 555992 max 555992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555992 Ave neighs/atom = 277.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846834197664, Press = 0.0977493209776456 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 251.33395 -13471.151 0 -13406.208 -77.136084 31170.102 179000 253.94455 -13471.156 0 -13405.539 -1211.6032 31182.498 Loop time of 311.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.278 ns/day, 86.414 hours/ns, 3.214 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.86 | 308.86 | 308.86 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62533 | 0.62533 | 0.62533 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.2942 | 1.2942 | 1.2942 | 0.0 | 0.42 Other | | 0.3084 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555861 ave 555861 max 555861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555861 Ave neighs/atom = 277.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.85010871964, Press = 0.0417841773745311 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 253.94455 -13471.156 0 -13405.539 -1211.6032 31182.498 180000 247.19091 -13470.372 0 -13406.5 -1085.3261 31182.975 Loop time of 371.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.123 hours/ns, 2.694 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 | 349.43 | 349.43 | 349.43 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96748 | 0.96748 | 0.96748 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 17.809 | 17.809 | 17.809 | 0.0 | 4.80 Other | | 3.039 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555904 ave 555904 max 555904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555904 Ave neighs/atom = 277.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.8462893427, Press = 0.247785901107761 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 247.19091 -13470.372 0 -13406.5 -1085.3261 31182.975 181000 258.90316 -13471.567 0 -13404.669 1636.0922 31152.069 Loop time of 308.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.280 ns/day, 85.675 hours/ns, 3.242 timesteps/s 36.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.02 | 305.02 | 305.02 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.007 | 1.007 | 1.007 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.3341 | 2.3341 | 2.3341 | 0.0 | 0.76 Other | | 0.06849 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555661 ave 555661 max 555661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555661 Ave neighs/atom = 277.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851542285272, Press = 0.366289546447557 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 258.90316 -13471.567 0 -13404.669 1636.0922 31152.069 182000 249.86584 -13471.378 0 -13406.815 2955.6158 31135.641 Loop time of 285.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.175 hours/ns, 3.508 timesteps/s 39.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.24 | 282.24 | 282.24 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35847 | 0.35847 | 0.35847 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.0217 | 2.0217 | 2.0217 | 0.0 | 0.71 Other | | 0.4143 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556372 ave 556372 max 556372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556372 Ave neighs/atom = 278.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851947186633, Press = 0.169282569222684 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 249.86584 -13471.378 0 -13406.815 2955.6158 31135.641 183000 249.33553 -13470.699 0 -13406.273 1047.5137 31159.349 Loop time of 275.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.480 hours/ns, 3.632 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.02 | 273.02 | 273.02 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65736 | 0.65736 | 0.65736 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4526 | 1.4526 | 1.4526 | 0.0 | 0.53 Other | | 0.1987 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556581 ave 556581 max 556581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556581 Ave neighs/atom = 278.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849534089983, Press = 0.00538981921509626 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 249.33553 -13470.699 0 -13406.273 1047.5137 31159.349 184000 261.39292 -13471.423 0 -13403.881 -238.98322 31171.936 Loop time of 290.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.297 ns/day, 80.801 hours/ns, 3.438 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.28 | 273.28 | 273.28 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.156 | 6.156 | 6.156 | 0.0 | 2.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 11.114 | 11.114 | 11.114 | 0.0 | 3.82 Other | | 0.3298 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556687 ave 556687 max 556687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556687 Ave neighs/atom = 278.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.847987280915, Press = 0.0173127863846606 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 261.39292 -13471.423 0 -13403.881 -238.98322 31171.936 185000 249.67295 -13470.432 0 -13405.918 204.71848 31167.906 Loop time of 258.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.876 hours/ns, 3.865 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.46 | 256.46 | 256.46 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68506 | 0.68506 | 0.68506 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.339 | 1.339 | 1.339 | 0.0 | 0.52 Other | | 0.2657 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555867 ave 555867 max 555867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555867 Ave neighs/atom = 277.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.852112281784, Press = -0.0240426636960906 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 249.67295 -13470.432 0 -13405.918 204.71848 31167.906 186000 251.8251 -13469.378 0 -13404.308 150.89857 31170.742 Loop time of 253.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.341 ns/day, 70.305 hours/ns, 3.951 timesteps/s 45.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.04 | 251.04 | 251.04 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61119 | 0.61119 | 0.61119 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 1.042 | 1.042 | 1.042 | 0.0 | 0.41 Other | | 0.408 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556263 ave 556263 max 556263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556263 Ave neighs/atom = 278.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868416765684, Press = -0.00921829710454463 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 251.8251 -13469.378 0 -13404.308 150.89857 31170.742 187000 254.23616 -13471.828 0 -13406.136 -1563.5019 31185.333 Loop time of 257.812 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.614 hours/ns, 3.879 timesteps/s 44.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256 | 256 | 256 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48952 | 0.48952 | 0.48952 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0236 | 1.0236 | 1.0236 | 0.0 | 0.40 Other | | 0.3005 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556412 ave 556412 max 556412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556412 Ave neighs/atom = 278.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.876787273744, Press = -0.0797909143985721 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 254.23616 -13471.828 0 -13406.136 -1563.5019 31185.333 188000 248.83854 -13472.379 0 -13408.081 -1674.8484 31186.607 Loop time of 324.873 on 1 procs for 1000 steps with 2000 atoms Performance: 0.266 ns/day, 90.242 hours/ns, 3.078 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.58 | 315.58 | 315.58 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.7193 | 2.7193 | 2.7193 | 0.0 | 0.84 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 6.1266 | 6.1266 | 6.1266 | 0.0 | 1.89 Other | | 0.4496 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555783 ave 555783 max 555783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555783 Ave neighs/atom = 277.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884665898871, Press = 0.113763025772452 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 248.83854 -13472.379 0 -13408.081 -1674.8484 31186.607 189000 250.71615 -13470.422 0 -13405.639 -51.789793 31171.16 Loop time of 298.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.289 ns/day, 82.920 hours/ns, 3.350 timesteps/s 38.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.15 | 296.15 | 296.15 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53837 | 0.53837 | 0.53837 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.527 | 1.527 | 1.527 | 0.0 | 0.51 Other | | 0.3006 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555566 ave 555566 max 555566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555566 Ave neighs/atom = 277.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870843125832, Press = 0.301869587529817 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 250.71615 -13470.422 0 -13405.639 -51.789793 31171.16 190000 256.31132 -13472.069 0 -13405.841 3194.0275 31133.378 Loop time of 303.132 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.203 hours/ns, 3.299 timesteps/s 37.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.15 | 300.15 | 300.15 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2332 | 1.2332 | 1.2332 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.4369 | 1.4369 | 1.4369 | 0.0 | 0.47 Other | | 0.3125 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556067 ave 556067 max 556067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556067 Ave neighs/atom = 278.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869482524442, Press = 0.196121848250661 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 256.31132 -13472.069 0 -13405.841 3194.0275 31133.378 191000 253.03622 -13472.373 0 -13406.99 1166.2843 31155.364 Loop time of 299.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.288 ns/day, 83.250 hours/ns, 3.337 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.31 | 297.31 | 297.31 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61628 | 0.61628 | 0.61628 | 0.0 | 0.21 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.469 | 1.469 | 1.469 | 0.0 | 0.49 Other | | 0.301 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556893 ave 556893 max 556893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556893 Ave neighs/atom = 278.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870416420438, Press = -0.108536892636576 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 253.03622 -13472.373 0 -13406.99 1166.2843 31155.364 192000 248.71603 -13471.197 0 -13406.931 120.36956 31167.002 Loop time of 309.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.279 ns/day, 86.109 hours/ns, 3.226 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.21 | 307.21 | 307.21 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56679 | 0.56679 | 0.56679 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.7469 | 1.7469 | 1.7469 | 0.0 | 0.56 Other | | 0.4672 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556382 ave 556382 max 556382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556382 Ave neighs/atom = 278.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875635442263, Press = -0.0629521436222786 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 248.71603 -13471.197 0 -13406.931 120.36956 31167.002 193000 263.48722 -13472.575 0 -13404.492 -1114.755 31180.614 Loop time of 282.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.554 hours/ns, 3.536 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.52 | 280.52 | 280.52 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75505 | 0.75505 | 0.75505 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2146 | 1.2146 | 1.2146 | 0.0 | 0.43 Other | | 0.3052 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555877 ave 555877 max 555877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555877 Ave neighs/atom = 277.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86985097544, Press = 0.0143040886049097 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 263.48722 -13472.575 0 -13404.492 -1114.755 31180.614 194000 248.95875 -13472.955 0 -13408.626 -245.36659 31169.497 Loop time of 352.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.842 hours/ns, 2.839 timesteps/s 32.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.65 | 349.65 | 349.65 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93306 | 0.93306 | 0.93306 | 0.0 | 0.26 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.2319 | 1.2319 | 1.2319 | 0.0 | 0.35 Other | | 0.4183 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556033 ave 556033 max 556033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556033 Ave neighs/atom = 278.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.863650454305, Press = 0.151010246380996 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 248.95875 -13472.955 0 -13408.626 -245.36659 31169.497 195000 258.20004 -13472.848 0 -13406.131 2290.2089 31142.631 Loop time of 359.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.830 hours/ns, 2.783 timesteps/s 31.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.92 | 355.92 | 355.92 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0897 | 1.0897 | 1.0897 | 0.0 | 0.30 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 1.7805 | 1.7805 | 1.7805 | 0.0 | 0.50 Other | | 0.6015 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555908 ave 555908 max 555908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555908 Ave neighs/atom = 277.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.866489154316, Press = 0.231045938591281 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 258.20004 -13472.848 0 -13406.131 2290.2089 31142.631 196000 257.51943 -13469.574 0 -13403.033 1974.7136 31152.183 Loop time of 348.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.740 hours/ns, 2.871 timesteps/s 32.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.25 | 337.25 | 337.25 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90291 | 0.90291 | 0.90291 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 9.3692 | 9.3692 | 9.3692 | 0.0 | 2.69 Other | | 0.7464 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556532 ave 556532 max 556532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556532 Ave neighs/atom = 278.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870995832079, Press = -0.064865188243993 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 257.51943 -13469.574 0 -13403.033 1974.7136 31152.183 197000 246.45422 -13470.49 0 -13406.808 -296.60933 31173.037 Loop time of 359.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.795 hours/ns, 2.783 timesteps/s 31.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.79 | 337.79 | 337.79 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 10.916 | 10.916 | 10.916 | 0.0 | 3.04 Output | 0.02125 | 0.02125 | 0.02125 | 0.0 | 0.01 Modify | 9.6247 | 9.6247 | 9.6247 | 0.0 | 2.68 Other | | 0.9113 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556376 ave 556376 max 556376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556376 Ave neighs/atom = 278.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882887537551, Press = -0.214894156543093 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 246.45422 -13470.49 0 -13406.808 -296.60933 31173.037 198000 255.46077 -13471.567 0 -13405.558 -1247.2418 31182.705 Loop time of 327.714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 91.032 hours/ns, 3.051 timesteps/s 34.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 324.71 | 324.71 | 324.71 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1003 | 1.1003 | 1.1003 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.6558 | 1.6558 | 1.6558 | 0.0 | 0.51 Other | | 0.2446 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555824 ave 555824 max 555824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555824 Ave neighs/atom = 277.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891949508121, Press = -0.0680941459484835 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 255.46077 -13471.567 0 -13405.558 -1247.2418 31182.705 199000 258.63553 -13471.266 0 -13404.437 -1197.4824 31183.447 Loop time of 329.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.262 ns/day, 91.524 hours/ns, 3.035 timesteps/s 34.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 327.08 | 327.08 | 327.08 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61919 | 0.61919 | 0.61919 | 0.0 | 0.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.4275 | 1.4275 | 1.4275 | 0.0 | 0.43 Other | | 0.3573 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555971 ave 555971 max 555971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555971 Ave neighs/atom = 277.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886095049736, Press = 0.0601784812573948 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 258.63553 -13471.266 0 -13404.437 -1197.4824 31183.447 200000 253.57331 -13471.949 0 -13406.428 512.18386 31161.902 Loop time of 325.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.266 ns/day, 90.309 hours/ns, 3.076 timesteps/s 34.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.92 | 321.92 | 321.92 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97909 | 0.97909 | 0.97909 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.8306 | 1.8306 | 1.8306 | 0.0 | 0.56 Other | | 0.3812 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556049 ave 556049 max 556049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556049 Ave neighs/atom = 278.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885731953783, Press = 0.132390509980209 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 253.57331 -13471.949 0 -13406.428 512.18386 31161.902 201000 257.6874 -13470.281 0 -13403.697 1108.0076 31158.698 Loop time of 309.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.279 ns/day, 86.014 hours/ns, 3.229 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.69 | 306.69 | 306.69 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62778 | 0.62778 | 0.62778 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.64 | 1.64 | 1.64 | 0.0 | 0.53 Other | | 0.6959 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556240 ave 556240 max 556240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556240 Ave neighs/atom = 278.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884798285672, Press = 0.0655566430035505 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 257.6874 -13470.281 0 -13403.697 1108.0076 31158.698 202000 251.76359 -13473.604 0 -13408.551 1270.12 31151.997 Loop time of 294.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.293 ns/day, 81.790 hours/ns, 3.396 timesteps/s 38.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.06 | 292.06 | 292.06 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52965 | 0.52965 | 0.52965 | 0.0 | 0.18 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.2816 | 1.2816 | 1.2816 | 0.0 | 0.44 Other | | 0.5773 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556299 ave 556299 max 556299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556299 Ave neighs/atom = 278.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881117882972, Press = -0.0441331407705547 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 251.76359 -13473.604 0 -13408.551 1270.12 31151.997 203000 255.30316 -13472.594 0 -13406.626 -254.1194 31169.352 Loop time of 316.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.907 hours/ns, 3.160 timesteps/s 35.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313.26 | 313.26 | 313.26 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34224 | 0.34224 | 0.34224 | 0.0 | 0.11 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.557 | 2.557 | 2.557 | 0.0 | 0.81 Other | | 0.3073 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556574 ave 556574 max 556574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556574 Ave neighs/atom = 278.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878094910362, Press = -0.019772941179743 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 255.30316 -13472.594 0 -13406.626 -254.1194 31169.352 204000 248.76687 -13469.298 0 -13405.018 -253.106 31174.357 Loop time of 311.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.277 ns/day, 86.502 hours/ns, 3.211 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.79 | 308.79 | 308.79 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9944 | 0.9944 | 0.9944 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.2994 | 1.2994 | 1.2994 | 0.0 | 0.42 Other | | 0.3259 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556273 ave 556273 max 556273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556273 Ave neighs/atom = 278.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880166420675, Press = 0.0650111323227819 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 248.76687 -13469.298 0 -13405.018 -253.106 31174.357 205000 253.4627 -13471.724 0 -13406.231 -253.25809 31171.296 Loop time of 310.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.278 ns/day, 86.331 hours/ns, 3.218 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.89 | 307.89 | 307.89 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1074 | 1.1074 | 1.1074 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.226 | 1.226 | 1.226 | 0.0 | 0.39 Other | | 0.5653 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555894 ave 555894 max 555894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555894 Ave neighs/atom = 277.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86990641745, Press = 0.110464649263541 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 253.4627 -13471.724 0 -13406.231 -253.25809 31171.296 206000 250.42072 -13472.572 0 -13407.865 3575.6931 31128.128 Loop time of 309.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.279 ns/day, 86.054 hours/ns, 3.228 timesteps/s 36.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.78 | 307.78 | 307.78 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59968 | 0.59968 | 0.59968 | 0.0 | 0.19 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1507 | 1.1507 | 1.1507 | 0.0 | 0.37 Other | | 0.264 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556177 ave 556177 max 556177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556177 Ave neighs/atom = 278.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868250152457, Press = 0.294275749138665 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 250.42072 -13472.572 0 -13407.865 3575.6931 31128.128 207000 252.86487 -13471.378 0 -13406.04 4152.0537 31122.684 Loop time of 299.562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.288 ns/day, 83.212 hours/ns, 3.338 timesteps/s 38.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.93 | 296.93 | 296.93 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.79176 | 0.79176 | 0.79176 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.6887 | 1.6887 | 1.6887 | 0.0 | 0.56 Other | | 0.1513 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 557150 ave 557150 max 557150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557150 Ave neighs/atom = 278.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856817040218, Press = -0.0172041368494329 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 252.86487 -13471.378 0 -13406.04 4152.0537 31122.684 208000 241.70186 -13469.77 0 -13407.317 644.78874 31164.633 Loop time of 288.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.299 ns/day, 80.161 hours/ns, 3.465 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.39 | 286.39 | 286.39 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63174 | 0.63174 | 0.63174 | 0.0 | 0.22 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 1.4048 | 1.4048 | 1.4048 | 0.0 | 0.49 Other | | 0.15 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556896 ave 556896 max 556896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556896 Ave neighs/atom = 278.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861753880578, Press = -0.0849958038190057 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 241.70186 -13469.77 0 -13407.317 644.78874 31164.633 209000 258.39993 -13471.343 0 -13404.575 -2150.3694 31193.387 Loop time of 290.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.298 ns/day, 80.615 hours/ns, 3.446 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.2 | 284.2 | 284.2 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57877 | 0.57877 | 0.57877 | 0.0 | 0.20 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 2.855 | 2.855 | 2.855 | 0.0 | 0.98 Other | | 2.582 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556394 ave 556394 max 556394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556394 Ave neighs/atom = 278.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869272193866, Press = -0.0287654560161528 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 258.39993 -13471.343 0 -13404.575 -2150.3694 31193.387 210000 251.39022 -13471.731 0 -13406.774 -1766.3295 31187.008 Loop time of 282.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.481 hours/ns, 3.539 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.16 | 278.16 | 278.16 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.081 | 1.081 | 1.081 | 0.0 | 0.38 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.8567 | 2.8567 | 2.8567 | 0.0 | 1.01 Other | | 0.4349 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555804 ave 555804 max 555804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555804 Ave neighs/atom = 277.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868028533932, Press = 0.092760447313911 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 251.39022 -13471.731 0 -13406.774 -1766.3295 31187.008 211000 257.71743 -13472.941 0 -13406.349 -2438.3098 31195.042 Loop time of 274.703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.306 hours/ns, 3.640 timesteps/s 40.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.42 | 272.42 | 272.42 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51255 | 0.51255 | 0.51255 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.4442 | 1.4442 | 1.4442 | 0.0 | 0.53 Other | | 0.3282 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555630 ave 555630 max 555630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555630 Ave neighs/atom = 277.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879800824018, Press = 0.37341409389072 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 257.71743 -13472.941 0 -13406.349 -2438.3098 31195.042 212000 260.02406 -13470.249 0 -13403.061 1984.4703 31148.271 Loop time of 270.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.320 ns/day, 75.056 hours/ns, 3.701 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.58 | 267.58 | 267.58 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.75785 | 0.75785 | 0.75785 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3604 | 1.3604 | 1.3604 | 0.0 | 0.50 Other | | 0.5033 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8468 ave 8468 max 8468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555579 ave 555579 max 555579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555579 Ave neighs/atom = 277.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884518902119, Press = 0.220157401944612 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 260.02406 -13470.249 0 -13403.061 1984.4703 31148.271 213000 249.60926 -13470.82 0 -13406.323 2016.517 31148.172 Loop time of 268.741 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.650 hours/ns, 3.721 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.94 | 266.94 | 266.94 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35857 | 0.35857 | 0.35857 | 0.0 | 0.13 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1106 | 1.1106 | 1.1106 | 0.0 | 0.41 Other | | 0.3287 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556369 ave 556369 max 556369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556369 Ave neighs/atom = 278.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895070737439, Press = -0.0294682722545755 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 249.60926 -13470.82 0 -13406.323 2016.517 31148.172 214000 254.86936 -13471.402 0 -13405.546 27.017909 31168.403 Loop time of 257.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.484 hours/ns, 3.886 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.19 | 255.19 | 255.19 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61864 | 0.61864 | 0.61864 | 0.0 | 0.24 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.2029 | 1.2029 | 1.2029 | 0.0 | 0.47 Other | | 0.3281 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556665 ave 556665 max 556665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556665 Ave neighs/atom = 278.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896512896577, Press = -0.156198545414902 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 254.86936 -13471.402 0 -13405.546 27.017909 31168.403 215000 247.7182 -13472.687 0 -13408.679 -2796.6713 31197.637 Loop time of 239.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.485 hours/ns, 4.178 timesteps/s 47.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.29 | 237.29 | 237.29 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45476 | 0.45476 | 0.45476 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.361 | 1.361 | 1.361 | 0.0 | 0.57 Other | | 0.2408 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556308 ave 556308 max 556308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556308 Ave neighs/atom = 278.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889659741001, Press = -0.140745179768122 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 247.7182 -13472.687 0 -13408.679 -2796.6713 31197.637 216000 249.88636 -13469.985 0 -13405.417 -1423.5356 31186.6 Loop time of 244.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.353 ns/day, 68.033 hours/ns, 4.083 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.41 | 242.41 | 242.41 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.73758 | 0.73758 | 0.73758 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 1.3859 | 1.3859 | 1.3859 | 0.0 | 0.57 Other | | 0.3855 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555447 ave 555447 max 555447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555447 Ave neighs/atom = 277.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886604414236, Press = 0.10591266325769 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 249.88636 -13469.985 0 -13405.417 -1423.5356 31186.6 217000 262.77581 -13470.825 0 -13402.927 -107.58465 31171.179 Loop time of 240.79 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.886 hours/ns, 4.153 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.34 | 238.34 | 238.34 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.55796 | 0.55796 | 0.55796 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 1.3729 | 1.3729 | 1.3729 | 0.0 | 0.57 Other | | 0.521 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555716 ave 555716 max 555716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555716 Ave neighs/atom = 277.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889742715324, Press = 0.0830259728734741 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 262.77581 -13470.825 0 -13402.927 -107.58465 31171.179 218000 248.37877 -13470.881 0 -13406.702 -419.15607 31174.919 Loop time of 241.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 66.966 hours/ns, 4.148 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.04 | 239.04 | 239.04 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77573 | 0.77573 | 0.77573 | 0.0 | 0.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.89524 | 0.89524 | 0.89524 | 0.0 | 0.37 Other | | 0.3659 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555736 ave 555736 max 555736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555736 Ave neighs/atom = 277.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897259529822, Press = -0.0398746020996324 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218000 248.37877 -13470.881 0 -13406.702 -419.15607 31174.919 219000 250.44423 -13468.161 0 -13403.449 -576.29588 31178.841 Loop time of 244.822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.353 ns/day, 68.006 hours/ns, 4.085 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.79 | 242.79 | 242.79 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57047 | 0.57047 | 0.57047 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.02 | 1.02 | 1.02 | 0.0 | 0.42 Other | | 0.4425 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556229 ave 556229 max 556229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556229 Ave neighs/atom = 278.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907541725428, Press = 0.0388867466344158 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219000 250.44423 -13468.161 0 -13403.449 -576.29588 31178.841 220000 254.0931 -13472.887 0 -13407.232 1196.8876 31155.076 Loop time of 235.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.394 hours/ns, 4.248 timesteps/s 48.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.69 | 233.69 | 233.69 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49414 | 0.49414 | 0.49414 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.81301 | 0.81301 | 0.81301 | 0.0 | 0.35 Other | | 0.4265 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555868 ave 555868 max 555868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555868 Ave neighs/atom = 277.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.908856294929, Press = 0.102857492608261 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220000 254.0931 -13472.887 0 -13407.232 1196.8876 31155.076 221000 255.80557 -13471.85 0 -13405.752 3056.4371 31135.776 Loop time of 228.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.510 hours/ns, 4.374 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.82 | 226.82 | 226.82 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43248 | 0.43248 | 0.43248 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0818 | 1.0818 | 1.0818 | 0.0 | 0.47 Other | | 0.3036 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556400 ave 556400 max 556400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556400 Ave neighs/atom = 278.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918458328773, Press = -0.118886154336982 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221000 255.80557 -13471.85 0 -13405.752 3056.4371 31135.776 222000 250.75944 -13472.135 0 -13407.341 -907.47605 31177.313 Loop time of 262.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 72.985 hours/ns, 3.806 timesteps/s 43.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.36 | 260.36 | 260.36 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7001 | 0.7001 | 0.7001 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3721 | 1.3721 | 1.3721 | 0.0 | 0.52 Other | | 0.3119 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556564 ave 556564 max 556564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556564 Ave neighs/atom = 278.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.925335121067, Press = -0.244418540279986 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222000 250.75944 -13472.135 0 -13407.341 -907.47605 31177.313 223000 260.12724 -13470.497 0 -13403.282 -2406.8344 31198.005 Loop time of 285.726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.302 ns/day, 79.368 hours/ns, 3.500 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.57 | 283.57 | 283.57 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.63243 | 0.63243 | 0.63243 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1657 | 1.1657 | 1.1657 | 0.0 | 0.41 Other | | 0.361 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 556039 ave 556039 max 556039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556039 Ave neighs/atom = 278.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93288599729, Press = -0.010078726200008 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223000 260.12724 -13470.497 0 -13403.282 -2406.8344 31198.005 224000 246.34833 -13470.246 0 -13406.592 -1094.613 31181.617 Loop time of 278.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.438 hours/ns, 3.587 timesteps/s 40.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.99 | 276.99 | 276.99 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61738 | 0.61738 | 0.61738 | 0.0 | 0.22 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.99906 | 0.99906 | 0.99906 | 0.0 | 0.36 Other | | 0.1737 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555497 ave 555497 max 555497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555497 Ave neighs/atom = 277.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938385309117, Press = 0.124965959165283 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.455 | 5.455 | 5.455 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224000 246.34833 -13470.246 0 -13406.592 -1094.613 31181.617 225000 253.4192 -13471.682 0 -13406.201 261.23752 31167.354 Loop time of 285.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.302 ns/day, 79.348 hours/ns, 3.501 timesteps/s 39.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 283.61 | 283.61 | 283.61 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39485 | 0.39485 | 0.39485 | 0.0 | 0.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.1948 | 1.1948 | 1.1948 | 0.0 | 0.42 Other | | 0.4577 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 555812 ave 555812 max 555812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555812 Ave neighs/atom = 277.906 Neighbor list builds = 0 Dangerous builds = 0 31169.1448544919 ALL DONE Total wall time: 23:04:53