LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -17801.046 0 -17628.837 4217.3788 43614.244 1000 337.61272 -17613.817 0 -17439.301 -1111.4847 44403.263 Loop time of 15.7905 on 1 procs for 1000 steps with 4000 atoms Performance: 5.472 ns/day, 4.386 hours/ns, 63.329 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.435 | 15.435 | 15.435 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063074 | 0.063074 | 0.063074 | 0.0 | 0.40 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24594 | 0.24594 | 0.24594 | 0.0 | 1.56 Other | | 0.04647 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 337.61272 -17613.817 0 -17439.301 -1111.4847 44403.263 2000 333.46781 -17627.78 0 -17455.407 -143.81777 44328.603 Loop time of 15.9961 on 1 procs for 1000 steps with 4000 atoms Performance: 5.401 ns/day, 4.443 hours/ns, 62.515 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.653 | 15.653 | 15.653 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083785 | 0.083785 | 0.083785 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24107 | 0.24107 | 0.24107 | 0.0 | 1.51 Other | | 0.01784 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416483 ave 416483 max 416483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416483 Ave neighs/atom = 104.121 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 333.46781 -17627.78 0 -17455.407 -143.81777 44328.603 3000 340.23895 -17623.481 0 -17447.608 754.69295 44324.012 Loop time of 14.8348 on 1 procs for 1000 steps with 4000 atoms Performance: 5.824 ns/day, 4.121 hours/ns, 67.409 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.361 | 14.361 | 14.361 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048948 | 0.048948 | 0.048948 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1754 | 0.1754 | 0.1754 | 0.0 | 1.20 Other | | 0.01816 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422856 ave 422856 max 422856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422856 Ave neighs/atom = 105.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 279.09685 -17657.231 0 -17512.963 -1445.1595 44238.574 4000 272.85783 -17655.584 0 -17514.541 650.1305 44190.889 Loop time of 16.1439 on 1 procs for 1000 steps with 4000 atoms Performance: 5.352 ns/day, 4.484 hours/ns, 61.943 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.901 | 15.901 | 15.901 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045229 | 0.045229 | 0.045229 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 1.03 Other | | 0.03108 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422709 ave 422709 max 422709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422709 Ave neighs/atom = 105.677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 272.85783 -17655.584 0 -17514.541 650.1305 44190.889 5000 273.50297 -17656.704 0 -17515.328 -780.68192 44221.594 Loop time of 14.6823 on 1 procs for 1000 steps with 4000 atoms Performance: 5.885 ns/day, 4.078 hours/ns, 68.109 timesteps/s 70.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.448 | 14.448 | 14.448 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033082 | 0.033082 | 0.033082 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18294 | 0.18294 | 0.18294 | 0.0 | 1.25 Other | | 0.01832 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422865 ave 422865 max 422865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422865 Ave neighs/atom = 105.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.771723185926, Press = 721.515146547515 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 273.50297 -17656.704 0 -17515.328 -780.68192 44221.594 6000 274.9521 -17655.737 0 -17513.611 -2496.3234 44268.188 Loop time of 18.2863 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.080 hours/ns, 54.686 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.906 | 17.906 | 17.906 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23979 | 0.23979 | 0.23979 | 0.0 | 1.31 Other | | 0.03043 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422676 ave 422676 max 422676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422676 Ave neighs/atom = 105.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.657192355705, Press = 45.1486700376466 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 274.9521 -17655.737 0 -17513.611 -2496.3234 44268.188 7000 272.87595 -17657.82 0 -17516.768 -1026.9601 44224.04 Loop time of 16.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 5.129 ns/day, 4.679 hours/ns, 59.366 timesteps/s 60.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.577 | 16.577 | 16.577 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045682 | 0.045682 | 0.045682 | 0.0 | 0.27 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20367 | 0.20367 | 0.20367 | 0.0 | 1.21 Other | | 0.01797 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421523 ave 421523 max 421523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421523 Ave neighs/atom = 105.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.15735810436, Press = -2.23445280166174 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 272.87595 -17657.82 0 -17516.768 -1026.9601 44224.04 8000 272.1338 -17655.253 0 -17514.584 851.66212 44186.938 Loop time of 13.686 on 1 procs for 1000 steps with 4000 atoms Performance: 6.313 ns/day, 3.802 hours/ns, 73.068 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.455 | 13.455 | 13.455 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033585 | 0.033585 | 0.033585 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17971 | 0.17971 | 0.17971 | 0.0 | 1.31 Other | | 0.01802 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422699 ave 422699 max 422699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422699 Ave neighs/atom = 105.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815589725023, Press = 2.9774032893556 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 272.1338 -17655.253 0 -17514.584 851.66212 44186.938 9000 274.36468 -17652.415 0 -17510.593 1447.7964 44182.432 Loop time of 14.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 5.762 ns/day, 4.165 hours/ns, 66.686 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.785 | 14.785 | 14.785 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050201 | 0.050201 | 0.050201 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14146 | 0.14146 | 0.14146 | 0.0 | 0.94 Other | | 0.01862 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423056 ave 423056 max 423056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423056 Ave neighs/atom = 105.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232690999717, Press = 12.7709353672724 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 274.36468 -17652.415 0 -17510.593 1447.7964 44182.432 10000 271.302 -17655.151 0 -17514.912 853.38667 44185.998 Loop time of 14.9296 on 1 procs for 1000 steps with 4000 atoms Performance: 5.787 ns/day, 4.147 hours/ns, 66.981 timesteps/s 67.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.687 | 14.687 | 14.687 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038961 | 0.038961 | 0.038961 | 0.0 | 0.26 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.17001 | 0.17001 | 0.17001 | 0.0 | 1.14 Other | | 0.03347 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422515 ave 422515 max 422515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422515 Ave neighs/atom = 105.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274562985614, Press = 15.8253235859459 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 271.302 -17655.151 0 -17514.912 853.38667 44185.998 11000 280.35874 -17654.931 0 -17510.01 -1757.4296 44255.094 Loop time of 11.5865 on 1 procs for 1000 steps with 4000 atoms Performance: 7.457 ns/day, 3.218 hours/ns, 86.307 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.384 | 11.384 | 11.384 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033233 | 0.033233 | 0.033233 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15063 | 0.15063 | 0.15063 | 0.0 | 1.30 Other | | 0.01907 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423092 ave 423092 max 423092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423092 Ave neighs/atom = 105.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.592871702, Press = 11.3706217952665 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 280.35874 -17654.931 0 -17510.01 -1757.4296 44255.094 12000 271.66843 -17655.916 0 -17515.487 -2879.5415 44276.746 Loop time of 11.5794 on 1 procs for 1000 steps with 4000 atoms Performance: 7.462 ns/day, 3.217 hours/ns, 86.360 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.404 | 11.404 | 11.404 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032816 | 0.032816 | 0.032816 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12392 | 0.12392 | 0.12392 | 0.0 | 1.07 Other | | 0.01816 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421443 ave 421443 max 421443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421443 Ave neighs/atom = 105.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.569256828408, Press = 2.54699308858204 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 271.66843 -17655.916 0 -17515.487 -2879.5415 44276.746 13000 272.93083 -17656.392 0 -17515.311 -82.500071 44206.425 Loop time of 12.4325 on 1 procs for 1000 steps with 4000 atoms Performance: 6.950 ns/day, 3.453 hours/ns, 80.434 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.237 | 12.237 | 12.237 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04491 | 0.04491 | 0.04491 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13213 | 0.13213 | 0.13213 | 0.0 | 1.06 Other | | 0.01853 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421710 ave 421710 max 421710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421710 Ave neighs/atom = 105.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.688802160602, Press = -0.517708058545274 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 272.93083 -17656.392 0 -17515.311 -82.500071 44206.425 14000 273.05551 -17652.832 0 -17511.686 1451.414 44180.452 Loop time of 12.806 on 1 procs for 1000 steps with 4000 atoms Performance: 6.747 ns/day, 3.557 hours/ns, 78.089 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.604 | 12.604 | 12.604 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032475 | 0.032475 | 0.032475 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 1.18 Other | | 0.01782 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422597 ave 422597 max 422597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422597 Ave neighs/atom = 105.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.707457516344, Press = 4.01356564933038 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 273.05551 -17652.832 0 -17511.686 1451.414 44180.452 15000 269.10379 -17656.573 0 -17517.47 -149.48332 44206.033 Loop time of 12.1089 on 1 procs for 1000 steps with 4000 atoms Performance: 7.135 ns/day, 3.364 hours/ns, 82.584 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.879 | 11.879 | 11.879 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033345 | 0.033345 | 0.033345 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.17769 | 0.17769 | 0.17769 | 0.0 | 1.47 Other | | 0.01853 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423046 ave 423046 max 423046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423046 Ave neighs/atom = 105.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.784345295127, Press = 5.08242693684766 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 269.10379 -17656.573 0 -17517.47 -149.48332 44206.033 16000 274.37922 -17655.907 0 -17514.077 -816.56625 44226.054 Loop time of 13.5325 on 1 procs for 1000 steps with 4000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.896 timesteps/s 75.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.276 | 13.276 | 13.276 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056462 | 0.056462 | 0.056462 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18221 | 0.18221 | 0.18221 | 0.0 | 1.35 Other | | 0.01831 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422790 ave 422790 max 422790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422790 Ave neighs/atom = 105.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.70230995521, Press = 0.707502406091141 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 274.37922 -17655.907 0 -17514.077 -816.56625 44226.054 17000 272.48342 -17655.894 0 -17515.045 905.81598 44182.65 Loop time of 12.9284 on 1 procs for 1000 steps with 4000 atoms Performance: 6.683 ns/day, 3.591 hours/ns, 77.349 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.729 | 12.729 | 12.729 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044462 | 0.044462 | 0.044462 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13752 | 0.13752 | 0.13752 | 0.0 | 1.06 Other | | 0.01784 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422484 ave 422484 max 422484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422484 Ave neighs/atom = 105.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.489619136167, Press = 0.528990519327295 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 272.48342 -17655.894 0 -17515.045 905.81598 44182.65 18000 270.15735 -17656.621 0 -17516.974 2437.9769 44141.238 Loop time of 13.3453 on 1 procs for 1000 steps with 4000 atoms Performance: 6.474 ns/day, 3.707 hours/ns, 74.933 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.145 | 13.145 | 13.145 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033568 | 0.033568 | 0.033568 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14883 | 0.14883 | 0.14883 | 0.0 | 1.12 Other | | 0.01841 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422222 ave 422222 max 422222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422222 Ave neighs/atom = 105.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434798769153, Press = 4.83103738337305 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 270.15735 -17656.621 0 -17516.974 2437.9769 44141.238 19000 276.66123 -17658.148 0 -17515.139 -636.72649 44214.46 Loop time of 13.3573 on 1 procs for 1000 steps with 4000 atoms Performance: 6.468 ns/day, 3.710 hours/ns, 74.865 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.16 | 13.16 | 13.16 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043759 | 0.043759 | 0.043759 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12412 | 0.12412 | 0.12412 | 0.0 | 0.93 Other | | 0.02987 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423279 ave 423279 max 423279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423279 Ave neighs/atom = 105.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.306132895842, Press = 12.3745105154505 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 276.66123 -17658.148 0 -17515.139 -636.72649 44214.46 20000 270.31121 -17654.677 0 -17514.95 -1219.5061 44239.292 Loop time of 14.6377 on 1 procs for 1000 steps with 4000 atoms Performance: 5.903 ns/day, 4.066 hours/ns, 68.317 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.403 | 14.403 | 14.403 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032679 | 0.032679 | 0.032679 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18353 | 0.18353 | 0.18353 | 0.0 | 1.25 Other | | 0.01857 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422903 ave 422903 max 422903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422903 Ave neighs/atom = 105.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305902890201, Press = 3.11580413728716 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 270.31121 -17654.677 0 -17514.95 -1219.5061 44239.292 21000 282.48206 -17654.733 0 -17508.715 -834.73857 44234.194 Loop time of 10.9696 on 1 procs for 1000 steps with 4000 atoms Performance: 7.876 ns/day, 3.047 hours/ns, 91.161 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.787 | 10.787 | 10.787 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036794 | 0.036794 | 0.036794 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12842 | 0.12842 | 0.12842 | 0.0 | 1.17 Other | | 0.01769 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422465 ave 422465 max 422465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422465 Ave neighs/atom = 105.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.345276094616, Press = 0.923171985434017 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 282.48206 -17654.733 0 -17508.715 -834.73857 44234.194 22000 271.736 -17657.578 0 -17517.114 620.44042 44183.769 Loop time of 11.8569 on 1 procs for 1000 steps with 4000 atoms Performance: 7.287 ns/day, 3.294 hours/ns, 84.339 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.645 | 11.645 | 11.645 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030352 | 0.030352 | 0.030352 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16434 | 0.16434 | 0.16434 | 0.0 | 1.39 Other | | 0.01766 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422432 ave 422432 max 422432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422432 Ave neighs/atom = 105.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389503817975, Press = 0.955386026091073 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 271.736 -17657.578 0 -17517.114 620.44042 44183.769 23000 277.34475 -17655.86 0 -17512.497 1045.9455 44181.171 Loop time of 13.0158 on 1 procs for 1000 steps with 4000 atoms Performance: 6.638 ns/day, 3.616 hours/ns, 76.830 timesteps/s 80.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032707 | 0.032707 | 0.032707 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.13488 | 0.13488 | 0.13488 | 0.0 | 1.04 Other | | 0.07076 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422823 ave 422823 max 422823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422823 Ave neighs/atom = 105.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.332300500881, Press = 4.13943079539783 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 277.34475 -17655.86 0 -17512.497 1045.9455 44181.171 24000 268.02615 -17657.631 0 -17519.085 -117.48445 44201.115 Loop time of 13.0386 on 1 procs for 1000 steps with 4000 atoms Performance: 6.626 ns/day, 3.622 hours/ns, 76.695 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.788 | 12.788 | 12.788 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032477 | 0.032477 | 0.032477 | 0.0 | 0.25 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.20028 | 0.20028 | 0.20028 | 0.0 | 1.54 Other | | 0.01813 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423225 ave 423225 max 423225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423225 Ave neighs/atom = 105.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.247465208615, Press = 5.03726948369622 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 268.02615 -17657.631 0 -17519.085 -117.48445 44201.115 25000 276.12591 -17656.918 0 -17514.185 -2669.3986 44269.523 Loop time of 12.2164 on 1 procs for 1000 steps with 4000 atoms Performance: 7.072 ns/day, 3.393 hours/ns, 81.857 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.97 | 11.97 | 11.97 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051489 | 0.051489 | 0.051489 | 0.0 | 0.42 Output | 2.1935e-05 | | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18862 | 0.18862 | 0.18862 | 0.0 | 1.54 Other | | 0.01833 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418443 ave 418443 max 418443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418443 Ave neighs/atom = 104.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.194182101801, Press = -2.02118864305097 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 327.92629 -17623.671 0 -17454.163 4036.3959 44237.6 26000 334.89225 -17622.444 0 -17449.335 -2618.0797 44409.678 Loop time of 12.6518 on 1 procs for 1000 steps with 4000 atoms Performance: 6.829 ns/day, 3.514 hours/ns, 79.040 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.436 | 12.436 | 12.436 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043362 | 0.043362 | 0.043362 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 1.23 Other | | 0.01759 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 419757 ave 419757 max 419757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419757 Ave neighs/atom = 104.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.103888506393, Press = 1.90117732114607 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 334.89225 -17622.444 0 -17449.335 -2618.0797 44409.678 27000 334.50999 -17628.404 0 -17455.492 1357.1734 44288.385 Loop time of 11.2137 on 1 procs for 1000 steps with 4000 atoms Performance: 7.705 ns/day, 3.115 hours/ns, 89.177 timesteps/s 84.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.048 | 11.048 | 11.048 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030567 | 0.030567 | 0.030567 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11573 | 0.11573 | 0.11573 | 0.0 | 1.03 Other | | 0.01896 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417150 ave 417150 max 417150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417150 Ave neighs/atom = 104.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.062785721619, Press = 3.76377977375823 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 334.50999 -17628.404 0 -17455.492 1357.1734 44288.385 28000 329.64292 -17618.388 0 -17447.992 824.62293 44336.543 Loop time of 10.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 8.516 ns/day, 2.818 hours/ns, 98.563 timesteps/s 96.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9779 | 9.9779 | 9.9779 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031535 | 0.031535 | 0.031535 | 0.0 | 0.31 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.11848 | 0.11848 | 0.11848 | 0.0 | 1.17 Other | | 0.01776 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 419201 ave 419201 max 419201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419201 Ave neighs/atom = 104.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.989254513942, Press = 1.15334160651797 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 329.64292 -17618.388 0 -17447.992 824.62293 44336.543 29000 324.17768 -17623.244 0 -17455.673 408.2179 44327.754 Loop time of 9.12896 on 1 procs for 1000 steps with 4000 atoms Performance: 9.464 ns/day, 2.536 hours/ns, 109.542 timesteps/s 98.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9743 | 8.9743 | 8.9743 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029112 | 0.029112 | 0.029112 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10784 | 0.10784 | 0.10784 | 0.0 | 1.18 Other | | 0.01765 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417832 ave 417832 max 417832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417832 Ave neighs/atom = 104.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.971873231186, Press = 1.80734288854191 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 324.17768 -17623.244 0 -17455.673 408.2179 44327.754 30000 331.68247 -17625.672 0 -17454.221 -27.95821 44332.226 Loop time of 8.59728 on 1 procs for 1000 steps with 4000 atoms Performance: 10.050 ns/day, 2.388 hours/ns, 116.316 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4549 | 8.4549 | 8.4549 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026892 | 0.026892 | 0.026892 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.099366 | 0.099366 | 0.099366 | 0.0 | 1.16 Other | | 0.0161 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418409 ave 418409 max 418409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418409 Ave neighs/atom = 104.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.968078729086, Press = 2.07759103896181 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 331.68247 -17625.672 0 -17454.221 -27.95821 44332.226 31000 334.46272 -17622.34 0 -17449.452 -864.42564 44367.67 Loop time of 12.5987 on 1 procs for 1000 steps with 4000 atoms Performance: 6.858 ns/day, 3.500 hours/ns, 79.373 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.394 | 12.394 | 12.394 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033565 | 0.033565 | 0.033565 | 0.0 | 0.27 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15325 | 0.15325 | 0.15325 | 0.0 | 1.22 Other | | 0.01784 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418703 ave 418703 max 418703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418703 Ave neighs/atom = 104.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.009884970845, Press = 1.41732483250856 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 334.46272 -17622.34 0 -17449.452 -864.42564 44367.67 32000 332.5275 -17624.972 0 -17453.085 487.0578 44323.013 Loop time of 17.8823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.832 ns/day, 4.967 hours/ns, 55.921 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.488 | 17.488 | 17.488 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056005 | 0.056005 | 0.056005 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.2526 | 0.2526 | 0.2526 | 0.0 | 1.41 Other | | 0.08593 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418008 ave 418008 max 418008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418008 Ave neighs/atom = 104.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076615445347, Press = 2.4395732036755 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 332.5275 -17624.972 0 -17453.085 487.0578 44323.013 33000 333.49841 -17619.12 0 -17446.73 1054.328 44329.774 Loop time of 14.6118 on 1 procs for 1000 steps with 4000 atoms Performance: 5.913 ns/day, 4.059 hours/ns, 68.438 timesteps/s 72.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.329 | 14.329 | 14.329 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034024 | 0.034024 | 0.034024 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23058 | 0.23058 | 0.23058 | 0.0 | 1.58 Other | | 0.01841 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418677 ave 418677 max 418677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418677 Ave neighs/atom = 104.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.109550661776, Press = -0.76633016542806 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 333.49841 -17619.12 0 -17446.73 1054.328 44329.774 34000 334.31908 -17624.278 0 -17451.465 -2592.868 44401.686 Loop time of 17.3908 on 1 procs for 1000 steps with 4000 atoms Performance: 4.968 ns/day, 4.831 hours/ns, 57.502 timesteps/s 56.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.071 | 17.071 | 17.071 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045334 | 0.045334 | 0.045334 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.25663 | 0.25663 | 0.25663 | 0.0 | 1.48 Other | | 0.01776 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417989 ave 417989 max 417989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417989 Ave neighs/atom = 104.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.120998290815, Press = 1.60107891205766 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 334.31908 -17624.278 0 -17451.465 -2592.868 44401.686 35000 335.15917 -17623.591 0 -17450.343 1004.0329 44315.154 Loop time of 17.4946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.939 ns/day, 4.860 hours/ns, 57.160 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.098 | 17.098 | 17.098 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044364 | 0.044364 | 0.044364 | 0.0 | 0.25 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.30755 | 0.30755 | 0.30755 | 0.0 | 1.76 Other | | 0.0449 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 416916 ave 416916 max 416916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416916 Ave neighs/atom = 104.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.203733742981, Press = 2.32320310172878 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 335.15917 -17623.591 0 -17450.343 1004.0329 44315.154 36000 337.38672 -17621.368 0 -17446.969 -132.59832 44351.638 Loop time of 16.2237 on 1 procs for 1000 steps with 4000 atoms Performance: 5.326 ns/day, 4.507 hours/ns, 61.638 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.96 | 15.96 | 15.96 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067773 | 0.067773 | 0.067773 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17759 | 0.17759 | 0.17759 | 0.0 | 1.09 Other | | 0.01787 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418700 ave 418700 max 418700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418700 Ave neighs/atom = 104.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.212294273715, Press = 1.19139223810992 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 337.38672 -17621.368 0 -17446.969 -132.59832 44351.638 37000 325.03517 -17628.32 0 -17460.305 -296.77155 44326.973 Loop time of 16.2411 on 1 procs for 1000 steps with 4000 atoms Performance: 5.320 ns/day, 4.511 hours/ns, 61.572 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.982 | 15.982 | 15.982 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042442 | 0.042442 | 0.042442 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19929 | 0.19929 | 0.19929 | 0.0 | 1.23 Other | | 0.01751 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417555 ave 417555 max 417555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417555 Ave neighs/atom = 104.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164788256342, Press = 1.69976853842039 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 325.03517 -17628.32 0 -17460.305 -296.77155 44326.973 38000 332.05171 -17621.638 0 -17449.997 515.45093 44331.737 Loop time of 15.1428 on 1 procs for 1000 steps with 4000 atoms Performance: 5.706 ns/day, 4.206 hours/ns, 66.038 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.9 | 14.9 | 14.9 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067886 | 0.067886 | 0.067886 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13999 | 0.13999 | 0.13999 | 0.0 | 0.92 Other | | 0.03458 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 419272 ave 419272 max 419272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419272 Ave neighs/atom = 104.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169156830276, Press = 1.74595128967357 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 332.05171 -17621.638 0 -17449.997 515.45093 44331.737 39000 335.88983 -17626.157 0 -17452.531 -899.05602 44354.006 Loop time of 13.7941 on 1 procs for 1000 steps with 4000 atoms Performance: 6.264 ns/day, 3.832 hours/ns, 72.495 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.608 | 13.608 | 13.608 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035038 | 0.035038 | 0.035038 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.96 Other | | 0.01911 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 418297 ave 418297 max 418297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418297 Ave neighs/atom = 104.574 Neighbor list builds = 0 Dangerous builds = 0 44341.9984566268 ALL DONE Total wall time: 0:08:44