LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -371.21264 0 -240.35654 963.9426 144997.99 1000 237.02916 -217.59278 0 -95.06972 1272.4681 192815.89 Loop time of 177.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.488 ns/day, 49.210 hours/ns, 5.645 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 | 166.81 | 166.81 | 166.81 | 0.0 | 94.16 Neigh | 4.2447 | 4.2447 | 4.2447 | 0.0 | 2.40 Comm | 1.2608 | 1.2608 | 1.2608 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.9892 | 3.9892 | 3.9892 | 0.0 | 2.25 Other | | 0.8477 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212271 ave 212271 max 212271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212271 Ave neighs/atom = 53.0677 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 237.02916 -217.59278 0 -95.06972 1272.4681 192815.89 2000 252.45844 -163.34626 0 -32.847634 670.99831 249863.81 Loop time of 207.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.625 hours/ns, 4.820 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 | 193.77 | 193.77 | 193.77 | 0.0 | 93.41 Neigh | 6.1147 | 6.1147 | 6.1147 | 0.0 | 2.95 Comm | 0.96955 | 0.96955 | 0.96955 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.7917 | 4.7917 | 4.7917 | 0.0 | 2.31 Other | | 1.804 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5331 ave 5331 max 5331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164731 ave 164731 max 164731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164731 Ave neighs/atom = 41.1827 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 252.45844 -163.34626 0 -32.847634 670.99831 249863.81 3000 253.65323 -134.75696 0 -3.6407343 418.75232 300840.83 Loop time of 165.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.521 ns/day, 46.034 hours/ns, 6.034 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 | 152.24 | 152.24 | 152.24 | 0.0 | 91.86 Neigh | 5.1601 | 5.1601 | 5.1601 | 0.0 | 3.11 Comm | 1.3593 | 1.3593 | 1.3593 | 0.0 | 0.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 5.2851 | 5.2851 | 5.2851 | 0.0 | 3.19 Other | | 1.679 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4892 ave 4892 max 4892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134940 ave 134940 max 134940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134940 Ave neighs/atom = 33.735 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 253.65323 -134.75696 0 -3.6407343 418.75232 300840.83 4000 252.90934 -114.17785 0 16.553846 319.81729 355644.2 Loop time of 142.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.607 ns/day, 39.534 hours/ns, 7.026 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.41 | 131.41 | 131.41 | 0.0 | 92.33 Neigh | 4.2509 | 4.2509 | 4.2509 | 0.0 | 2.99 Comm | 0.9648 | 0.9648 | 0.9648 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.9847 | 4.9847 | 4.9847 | 0.0 | 3.50 Other | | 0.7169 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4549 ave 4549 max 4549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113502 ave 113502 max 113502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113502 Ave neighs/atom = 28.3755 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 252.90934 -114.17785 0 16.553846 319.81729 355644.2 5000 252.38331 -99.125235 0 31.334556 256.28097 416143.66 Loop time of 121.739 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.816 hours/ns, 8.214 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 | 106.85 | 106.85 | 106.85 | 0.0 | 87.77 Neigh | 4.043 | 4.043 | 4.043 | 0.0 | 3.32 Comm | 1.2129 | 1.2129 | 1.2129 | 0.0 | 1.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 8.567 | 8.567 | 8.567 | 0.0 | 7.04 Other | | 1.068 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96132 ave 96132 max 96132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96132 Ave neighs/atom = 24.033 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 251.732548027987, Press = 257.926217722005 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.559 | 4.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 252.38331 -99.125235 0 31.334556 256.28097 416143.66 6000 254.36845 -86.235043 0 45.250889 216.23566 486296.1 Loop time of 103.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.806 hours/ns, 9.643 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.373 | 93.373 | 93.373 | 0.0 | 90.04 Neigh | 4.0622 | 4.0622 | 4.0622 | 0.0 | 3.92 Comm | 0.97146 | 0.97146 | 0.97146 | 0.0 | 0.94 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 4.7302 | 4.7302 | 4.7302 | 0.0 | 4.56 Other | | 0.565 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4073 ave 4073 max 4073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81902 ave 81902 max 81902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81902 Ave neighs/atom = 20.4755 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.413056703897, Press = 237.667689583015 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.564 | 4.564 | 4.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 254.36845 -86.235043 0 45.250889 216.23566 486296.1 7000 251.79179 -75.865358 0 54.288671 182.63539 567297.76 Loop time of 92.9172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.810 hours/ns, 10.762 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 | 81.078 | 81.078 | 81.078 | 0.0 | 87.26 Neigh | 3.5233 | 3.5233 | 3.5233 | 0.0 | 3.79 Comm | 0.78174 | 0.78174 | 0.78174 | 0.0 | 0.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 5.3884 | 5.3884 | 5.3884 | 0.0 | 5.80 Other | | 2.145 | | | 2.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3797 ave 3797 max 3797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70448 ave 70448 max 70448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70448 Ave neighs/atom = 17.612 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.144579445661, Press = 220.063513847833 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 251.79179 -75.865358 0 54.288671 182.63539 567297.76 8000 251.54494 -64.902443 0 65.123982 153.3731 663117.55 Loop time of 71.93 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.981 hours/ns, 13.902 timesteps/s 22.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.311 | 59.311 | 59.311 | 0.0 | 82.46 Neigh | 2.7781 | 2.7781 | 2.7781 | 0.0 | 3.86 Comm | 1.6564 | 1.6564 | 1.6564 | 0.0 | 2.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 7.635 | 7.635 | 7.635 | 0.0 | 10.61 Other | | 0.5499 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3577 ave 3577 max 3577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60321 ave 60321 max 60321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60321 Ave neighs/atom = 15.0802 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 252.970384540655, Press = 206.381569943314 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 251.54494 -64.902443 0 65.123982 153.3731 663117.55 9000 255.03623 -56.349693 0 75.481421 141.09107 773406.6 Loop time of 63.04 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.511 hours/ns, 15.863 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 | 54.23 | 54.23 | 54.23 | 0.0 | 86.02 Neigh | 3.1998 | 3.1998 | 3.1998 | 0.0 | 5.08 Comm | 0.59358 | 0.59358 | 0.59358 | 0.0 | 0.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.5453 | 4.5453 | 4.5453 | 0.0 | 7.21 Other | | 0.4715 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51623 ave 51623 max 51623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51623 Ave neighs/atom = 12.9057 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.068367215875, Press = 192.625556732408 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.581 | 4.581 | 4.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 255.03623 -56.349693 0 75.481421 141.09107 773406.6 10000 249.25142 -48.733165 0 80.107718 127.20545 904646.98 Loop time of 60.8961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.916 hours/ns, 16.421 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.101 | 51.101 | 51.101 | 0.0 | 83.92 Neigh | 3.3319 | 3.3319 | 3.3319 | 0.0 | 5.47 Comm | 1.0147 | 1.0147 | 1.0147 | 0.0 | 1.67 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.6726 | 4.6726 | 4.6726 | 0.0 | 7.67 Other | | 0.7757 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44614 ave 44614 max 44614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44614 Ave neighs/atom = 11.1535 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.099101491214, Press = 180.987487809745 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 249.25142 -48.733165 0 80.107718 127.20545 904646.98 11000 251.42628 -42.597221 0 87.367868 113.29379 1059056.6 Loop time of 53.5745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.882 hours/ns, 18.666 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 | 45.35 | 45.35 | 45.35 | 0.0 | 84.65 Neigh | 2.8931 | 2.8931 | 2.8931 | 0.0 | 5.40 Comm | 0.52216 | 0.52216 | 0.52216 | 0.0 | 0.97 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 4.216 | 4.216 | 4.216 | 0.0 | 7.87 Other | | 0.5934 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3026 ave 3026 max 3026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38298 ave 38298 max 38298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38298 Ave neighs/atom = 9.5745 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.073025414459, Press = 170.422470747902 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 251.42628 -42.597221 0 87.367868 113.29379 1059056.6 12000 250.08449 -37.899747 0 91.371759 91.711725 1241896.9 Loop time of 50.1202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.724 ns/day, 13.922 hours/ns, 19.952 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 | 41.405 | 41.405 | 41.405 | 0.0 | 82.61 Neigh | 2.5112 | 2.5112 | 2.5112 | 0.0 | 5.01 Comm | 0.34169 | 0.34169 | 0.34169 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 5.0452 | 5.0452 | 5.0452 | 0.0 | 10.07 Other | | 0.8174 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2815 ave 2815 max 2815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32550 ave 32550 max 32550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32550 Ave neighs/atom = 8.1375 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.094604271497, Press = 160.782045688307 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 250.08449 -37.899747 0 91.371759 91.711725 1241896.9 13000 253.5152 -32.454957 0 98.589917 78.036603 1459173.1 Loop time of 44.5952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.388 hours/ns, 22.424 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 | 36.234 | 36.234 | 36.234 | 0.0 | 81.25 Neigh | 2.4204 | 2.4204 | 2.4204 | 0.0 | 5.43 Comm | 0.96339 | 0.96339 | 0.96339 | 0.0 | 2.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.6553 | 4.6553 | 4.6553 | 0.0 | 10.44 Other | | 0.322 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2619 ave 2619 max 2619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27829 ave 27829 max 27829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27829 Ave neighs/atom = 6.95725 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 252.932921957106, Press = 151.949673969572 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 253.5152 -32.454957 0 98.589917 78.036603 1459173.1 14000 251.59986 -26.993899 0 103.06092 72.510413 1713685.5 Loop time of 39.699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.028 hours/ns, 25.190 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.229 | 30.229 | 30.229 | 0.0 | 76.15 Neigh | 2.2111 | 2.2111 | 2.2111 | 0.0 | 5.57 Comm | 0.39644 | 0.39644 | 0.39644 | 0.0 | 1.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 6.4557 | 6.4557 | 6.4557 | 0.0 | 16.26 Other | | 0.4063 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2406 ave 2406 max 2406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23184 ave 23184 max 23184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23184 Ave neighs/atom = 5.796 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.939129980045, Press = 143.679878623717 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 251.59986 -26.993899 0 103.06092 72.510413 1713685.5 15000 251.20533 -23.49937 0 106.35151 58.650693 2011008.7 Loop time of 33.4347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.584 ns/day, 9.287 hours/ns, 29.909 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.15 | 25.15 | 25.15 | 0.0 | 75.22 Neigh | 2.0715 | 2.0715 | 2.0715 | 0.0 | 6.20 Comm | 0.66365 | 0.66365 | 0.66365 | 0.0 | 1.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 5.2566 | 5.2566 | 5.2566 | 0.0 | 15.72 Other | | 0.2934 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2233 ave 2233 max 2233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19909 ave 19909 max 19909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19909 Ave neighs/atom = 4.97725 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.921704926053, Press = 135.913081303558 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.631 | 4.631 | 4.631 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 251.20533 -23.49937 0 106.35151 58.650693 2011008.7 16000 251.3625 -20.369753 0 109.56237 54.17541 2364991 Loop time of 30.1941 on 1 procs for 1000 steps with 4000 atoms Performance: 2.861 ns/day, 8.387 hours/ns, 33.119 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 | 21.185 | 21.185 | 21.185 | 0.0 | 70.16 Neigh | 1.8959 | 1.8959 | 1.8959 | 0.0 | 6.28 Comm | 0.35432 | 0.35432 | 0.35432 | 0.0 | 1.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 6.2585 | 6.2585 | 6.2585 | 0.0 | 20.73 Other | | 0.5004 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2140 ave 2140 max 2140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17178 ave 17178 max 17178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17178 Ave neighs/atom = 4.2945 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.920240313825, Press = 128.828334346774 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.653 | 4.653 | 4.653 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 251.3625 -20.369753 0 109.56237 54.17541 2364991 17000 252.81356 -17.47774 0 113.20445 46.998792 2785866.9 Loop time of 28.1776 on 1 procs for 1000 steps with 4000 atoms Performance: 3.066 ns/day, 7.827 hours/ns, 35.489 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 | 21.19 | 21.19 | 21.19 | 0.0 | 75.20 Neigh | 1.8622 | 1.8622 | 1.8622 | 0.0 | 6.61 Comm | 0.22635 | 0.22635 | 0.22635 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.6517 | 4.6517 | 4.6517 | 0.0 | 16.51 Other | | 0.2472 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2034 ave 2034 max 2034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 3.645 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 252.922990419977, Press = 122.295871370326 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.665 | 4.665 | 4.665 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 252.81356 -17.47774 0 113.20445 46.998792 2785866.9 18000 254.04918 -14.817421 0 116.50347 39.982346 3282999.8 Loop time of 24.7186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.495 ns/day, 6.866 hours/ns, 40.455 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.163 | 17.163 | 17.163 | 0.0 | 69.43 Neigh | 1.4026 | 1.4026 | 1.4026 | 0.0 | 5.67 Comm | 0.32946 | 0.32946 | 0.32946 | 0.0 | 1.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.1414 | 5.1414 | 5.1414 | 0.0 | 20.80 Other | | 0.6825 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1878 ave 1878 max 1878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12350 ave 12350 max 12350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12350 Ave neighs/atom = 3.0875 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.943451502062, Press = 116.230027523243 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 254.04918 -14.817421 0 116.50347 39.982346 3282999.8 19000 252.77199 -13.029817 0 117.63089 33.439246 3866064.7 Loop time of 24.2445 on 1 procs for 1000 steps with 4000 atoms Performance: 3.564 ns/day, 6.735 hours/ns, 41.246 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 | 16.045 | 16.045 | 16.045 | 0.0 | 66.18 Neigh | 1.776 | 1.776 | 1.776 | 0.0 | 7.33 Comm | 0.44407 | 0.44407 | 0.44407 | 0.0 | 1.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.2989 | 5.2989 | 5.2989 | 0.0 | 21.86 Other | | 0.6809 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1770 ave 1770 max 1770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10290 ave 10290 max 10290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10290 Ave neighs/atom = 2.5725 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.915333158131, Press = 110.568971281574 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.706 | 4.706 | 4.706 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 252.77199 -13.029817 0 117.63089 33.439246 3866064.7 20000 257.01525 -11.048486 0 121.80561 29.439203 4553067 Loop time of 22.2583 on 1 procs for 1000 steps with 4000 atoms Performance: 3.882 ns/day, 6.183 hours/ns, 44.927 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.161 | 15.161 | 15.161 | 0.0 | 68.12 Neigh | 1.199 | 1.199 | 1.199 | 0.0 | 5.39 Comm | 0.51577 | 0.51577 | 0.51577 | 0.0 | 2.32 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.364 | 4.364 | 4.364 | 0.0 | 19.61 Other | | 1.018 | | | 4.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1646 ave 1646 max 1646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8756 ave 8756 max 8756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8756 Ave neighs/atom = 2.189 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.913952593173, Press = 105.308452727195 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.738 | 4.738 | 4.738 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 257.01525 -11.048486 0 121.80561 29.439203 4553067 21000 249.5475 -9.188285 0 119.80564 24.40815 5372101.3 Loop time of 21.4486 on 1 procs for 1000 steps with 4000 atoms Performance: 4.028 ns/day, 5.958 hours/ns, 46.623 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 | 14.34 | 14.34 | 14.34 | 0.0 | 66.86 Neigh | 1.8534 | 1.8534 | 1.8534 | 0.0 | 8.64 Comm | 0.54417 | 0.54417 | 0.54417 | 0.0 | 2.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.4425 | 4.4425 | 4.4425 | 0.0 | 20.71 Other | | 0.2689 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7326 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7326 Ave neighs/atom = 1.8315 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.932959460764, Press = 100.447539870242 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.772 | 4.772 | 4.772 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 249.5475 -9.188285 0 119.80564 24.40815 5372101.3 22000 251.17007 -8.1549928 0 121.67766 20.851315 6331164 Loop time of 19.5127 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.249 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 | 12.527 | 12.527 | 12.527 | 0.0 | 64.20 Neigh | 1.3737 | 1.3737 | 1.3737 | 0.0 | 7.04 Comm | 0.33164 | 0.33164 | 0.33164 | 0.0 | 1.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 4.8679 | 4.8679 | 4.8679 | 0.0 | 24.95 Other | | 0.4122 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1471 ave 1471 max 1471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6208 ave 6208 max 6208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6208 Ave neighs/atom = 1.552 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.928596187044, Press = 95.912371854726 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.811 | 4.811 | 4.811 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 251.17007 -8.1549928 0 121.67766 20.851315 6331164 23000 252.813 -6.9412676 0 123.74063 17.906082 7461791.6 Loop time of 17.3946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.967 ns/day, 4.832 hours/ns, 57.489 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 63.21 Neigh | 1.2652 | 1.2652 | 1.2652 | 0.0 | 7.27 Comm | 0.55919 | 0.55919 | 0.55919 | 0.0 | 3.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.9404 | 3.9404 | 3.9404 | 0.0 | 22.65 Other | | 0.6343 | | | 3.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5274 ave 5274 max 5274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5274 Ave neighs/atom = 1.3185 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.930005841847, Press = 91.6937517027346 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.853 | 4.853 | 4.853 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 252.813 -6.9412676 0 123.74063 17.906082 7461791.6 24000 252.81349 -5.8912316 0 124.79092 15.278794 8794970.6 Loop time of 17.4624 on 1 procs for 1000 steps with 4000 atoms Performance: 4.948 ns/day, 4.851 hours/ns, 57.266 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 | 9.4286 | 9.4286 | 9.4286 | 0.0 | 53.99 Neigh | 1.2983 | 1.2983 | 1.2983 | 0.0 | 7.44 Comm | 0.33823 | 0.33823 | 0.33823 | 0.0 | 1.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 6.1255 | 6.1255 | 6.1255 | 0.0 | 35.08 Other | | 0.2717 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1266 ave 1266 max 1266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4508 Ave neighs/atom = 1.127 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.943425009197, Press = 87.7684759646318 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.899 | 4.899 | 4.899 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 252.81349 -5.8912316 0 124.79092 15.278794 8794970.6 25000 253.07347 -5.2199422 0 125.5966 13.213065 10361939 Loop time of 16.6287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.196 ns/day, 4.619 hours/ns, 60.137 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 | 9.279 | 9.279 | 9.279 | 0.0 | 55.80 Neigh | 1.2503 | 1.2503 | 1.2503 | 0.0 | 7.52 Comm | 0.30545 | 0.30545 | 0.30545 | 0.0 | 1.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.7238 | 4.7238 | 4.7238 | 0.0 | 28.41 Other | | 1.07 | | | 6.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1189 ave 1189 max 1189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3887 ave 3887 max 3887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3887 Ave neighs/atom = 0.97175 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.9504058734, Press = 84.1083343390099 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.95 | 4.95 | 4.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 253.07347 -5.2199422 0 125.5966 13.213065 10361939 26000 250.12621 -4.4109159 0 124.88215 11.099885 12202987 Loop time of 15.4593 on 1 procs for 1000 steps with 4000 atoms Performance: 5.589 ns/day, 4.294 hours/ns, 64.686 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 | 9.1385 | 9.1385 | 9.1385 | 0.0 | 59.11 Neigh | 0.97306 | 0.97306 | 0.97306 | 0.0 | 6.29 Comm | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.97 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.8571 | 4.8571 | 4.8571 | 0.0 | 31.42 Other | | 0.3408 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3293 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3293 Ave neighs/atom = 0.82325 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.96026637208, Press = 80.6938124941409 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 250.12621 -4.4109159 0 124.88215 11.099885 12202987 27000 253.08316 -3.8820484 0 126.9395 9.5666302 14371869 Loop time of 14.6829 on 1 procs for 1000 steps with 4000 atoms Performance: 5.884 ns/day, 4.079 hours/ns, 68.106 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0842 | 7.0842 | 7.0842 | 0.0 | 48.25 Neigh | 1.6912 | 1.6912 | 1.6912 | 0.0 | 11.52 Comm | 0.46271 | 0.46271 | 0.46271 | 0.0 | 3.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.7176 | 4.7176 | 4.7176 | 0.0 | 32.13 Other | | 0.7272 | | | 4.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1100 ave 1100 max 1100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2672 ave 2672 max 2672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2672 Ave neighs/atom = 0.668 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.974848065128, Press = 77.5093972971994 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.096 | 5.096 | 5.096 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 253.08316 -3.8820484 0 126.9395 9.5666302 14371869 28000 252.96271 -3.4573387 0 127.30195 8.1386188 16920575 Loop time of 14.2431 on 1 procs for 1000 steps with 4000 atoms Performance: 6.066 ns/day, 3.956 hours/ns, 70.210 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 | 6.025 | 6.025 | 6.025 | 0.0 | 42.30 Neigh | 1.452 | 1.452 | 1.452 | 0.0 | 10.19 Comm | 0.2145 | 0.2145 | 0.2145 | 0.0 | 1.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.7351 | 5.7351 | 5.7351 | 0.0 | 40.27 Other | | 0.8164 | | | 5.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2300 ave 2300 max 2300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2300 Ave neighs/atom = 0.575 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.931273464248, Press = 74.533741267787 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.198 | 5.198 | 5.198 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.96271 -3.4573387 0 127.30195 8.1386188 16920575 29000 254.36496 -2.8081278 0 128.676 6.9530021 19922752 Loop time of 11.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 7.313 ns/day, 3.282 hours/ns, 84.643 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 | 6.361 | 6.361 | 6.361 | 0.0 | 53.84 Neigh | 1.0703 | 1.0703 | 1.0703 | 0.0 | 9.06 Comm | 0.010575 | 0.010575 | 0.010575 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.2238 | 4.2238 | 4.2238 | 0.0 | 35.75 Other | | 0.1486 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 983 ave 983 max 983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2033 ave 2033 max 2033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2033 Ave neighs/atom = 0.50825 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.956629684056, Press = 71.7520672685495 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.352 | 5.352 | 5.352 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 254.36496 -2.8081278 0 128.676 6.9530021 19922752 30000 246.79761 -2.4697645 0 125.10271 5.6799737 23449687 Loop time of 14.2266 on 1 procs for 1000 steps with 4000 atoms Performance: 6.073 ns/day, 3.952 hours/ns, 70.291 timesteps/s 18.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.511 | 6.511 | 6.511 | 0.0 | 45.77 Neigh | 1.3052 | 1.3052 | 1.3052 | 0.0 | 9.17 Comm | 0.37282 | 0.37282 | 0.37282 | 0.0 | 2.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.706 | 5.706 | 5.706 | 0.0 | 40.11 Other | | 0.3316 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 932 ave 932 max 932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1737 Ave neighs/atom = 0.43425 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.958747366262, Press = 69.1473926246805 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 246.79761 -2.4697645 0 125.10271 5.6799737 23449687 31000 251.9627 -2.1763772 0 128.066 4.9775068 27569575 Loop time of 13.084 on 1 procs for 1000 steps with 4000 atoms Performance: 6.603 ns/day, 3.634 hours/ns, 76.429 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 | 5.5922 | 5.5922 | 5.5922 | 0.0 | 42.74 Neigh | 1.6694 | 1.6694 | 1.6694 | 0.0 | 12.76 Comm | 0.41683 | 0.41683 | 0.41683 | 0.0 | 3.19 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 5.1597 | 5.1597 | 5.1597 | 0.0 | 39.43 Other | | 0.2459 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 897 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1500 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1500 Ave neighs/atom = 0.375 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.917651087199, Press = 66.7047960155725 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 251.9627 -2.1763772 0 128.066 4.9775068 27569575 32000 254.11629 -1.8652818 0 129.4903 4.2943864 32424009 Loop time of 12.9059 on 1 procs for 1000 steps with 4000 atoms Performance: 6.695 ns/day, 3.585 hours/ns, 77.484 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 | 5.5223 | 5.5223 | 5.5223 | 0.0 | 42.79 Neigh | 1.5598 | 1.5598 | 1.5598 | 0.0 | 12.09 Comm | 0.41688 | 0.41688 | 0.41688 | 0.0 | 3.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 5.0061 | 5.0061 | 5.0061 | 0.0 | 38.79 Other | | 0.4007 | | | 3.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 839 ave 839 max 839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1286 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1286 Ave neighs/atom = 0.3215 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.934085312477, Press = 64.4138106478925 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 254.11629 -1.8652818 0 129.4903 4.2943864 32424009 33000 253.19295 -1.2812832 0 129.59702 3.6864616 38122555 Loop time of 12.6601 on 1 procs for 1000 steps with 4000 atoms Performance: 6.825 ns/day, 3.517 hours/ns, 78.988 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 | 2.9679 | 2.9679 | 2.9679 | 0.0 | 23.44 Neigh | 1.8045 | 1.8045 | 1.8045 | 0.0 | 14.25 Comm | 0.3962 | 0.3962 | 0.3962 | 0.0 | 3.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 7.1556 | 7.1556 | 7.1556 | 0.0 | 56.52 Other | | 0.3358 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 801 ave 801 max 801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1086 ave 1086 max 1086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1086 Ave neighs/atom = 0.2715 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.931291505874, Press = 62.2615206705127 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.952 | 5.952 | 5.952 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.19295 -1.2812832 0 129.59702 3.6864616 38122555 34000 257.53238 -1.3643015 0 131.7571 3.1404138 44818888 Loop time of 11.9916 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.392 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7287 | 4.7287 | 4.7287 | 0.0 | 39.43 Neigh | 1.9232 | 1.9232 | 1.9232 | 0.0 | 16.04 Comm | 0.23753 | 0.23753 | 0.23753 | 0.0 | 1.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.5386 | 4.5386 | 4.5386 | 0.0 | 37.85 Other | | 0.5635 | | | 4.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 757 ave 757 max 757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899 Ave neighs/atom = 0.22475 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.94406791438, Press = 60.2372557817692 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.138 | 6.138 | 6.138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 257.53238 -1.3643015 0 131.7571 3.1404138 44818888 35000 256.90965 -1.2013949 0 131.59811 2.6722194 52675914 Loop time of 11.8527 on 1 procs for 1000 steps with 4000 atoms Performance: 7.290 ns/day, 3.292 hours/ns, 84.369 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9499 | 2.9499 | 2.9499 | 0.0 | 24.89 Neigh | 1.9325 | 1.9325 | 1.9325 | 0.0 | 16.30 Comm | 1.0133 | 1.0133 | 1.0133 | 0.0 | 8.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 5.6911 | 5.6911 | 5.6911 | 0.0 | 48.02 Other | | 0.2659 | | | 2.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 729 ave 729 max 729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783 ave 783 max 783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783 Ave neighs/atom = 0.19575 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.944016261362, Press = 58.3309998048986 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.409 | 6.409 | 6.409 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 256.90965 -1.2013949 0 131.59811 2.6722194 52675914 36000 248.11126 -0.9741303 0 127.27739 2.2030983 61894292 Loop time of 11.4487 on 1 procs for 1000 steps with 4000 atoms Performance: 7.547 ns/day, 3.180 hours/ns, 87.346 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0439 | 4.0439 | 4.0439 | 0.0 | 35.32 Neigh | 2.4654 | 2.4654 | 2.4654 | 0.0 | 21.53 Comm | 0.19056 | 0.19056 | 0.19056 | 0.0 | 1.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 4.0422 | 4.0422 | 4.0422 | 0.0 | 35.31 Other | | 0.7067 | | | 6.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646 Ave neighs/atom = 0.1615 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.943697324842, Press = 56.5337029051879 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.709 | 6.709 | 6.709 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 248.11126 -0.9741303 0 127.27739 2.2030983 61894292 37000 252.27966 -0.87330541 0 129.53291 1.9050087 72615458 Loop time of 11.4915 on 1 procs for 1000 steps with 4000 atoms Performance: 7.519 ns/day, 3.192 hours/ns, 87.021 timesteps/s 20.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9624 | 3.9624 | 3.9624 | 0.0 | 34.48 Neigh | 2.0472 | 2.0472 | 2.0472 | 0.0 | 17.81 Comm | 0.34543 | 0.34543 | 0.34543 | 0.0 | 3.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.6631 | 4.6631 | 4.6631 | 0.0 | 40.58 Other | | 0.4733 | | | 4.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 561 ave 561 max 561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561 Ave neighs/atom = 0.14025 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.88785700274, Press = 54.8365796202502 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.128 | 7.128 | 7.128 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 252.27966 -0.87330541 0 129.53291 1.9050087 72615458 38000 254.02581 -0.74920906 0 130.55961 1.6361154 85254077 Loop time of 11.3361 on 1 procs for 1000 steps with 4000 atoms Performance: 7.622 ns/day, 3.149 hours/ns, 88.214 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8616 | 3.8616 | 3.8616 | 0.0 | 34.06 Neigh | 2.5726 | 2.5726 | 2.5726 | 0.0 | 22.69 Comm | 0.21224 | 0.21224 | 0.21224 | 0.0 | 1.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.8624 | 3.8624 | 3.8624 | 0.0 | 34.07 Other | | 0.8273 | | | 7.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 482 ave 482 max 482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482 Ave neighs/atom = 0.1205 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.870895912069, Press = 53.2332417221776 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.499 | 7.499 | 7.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 254.02581 -0.74920906 0 130.55961 1.6361154 85254077 39000 253.57579 -0.66546532 0 130.41073 1.3970865 1.0004971e+08 Loop time of 11.7616 on 1 procs for 1000 steps with 4000 atoms Performance: 7.346 ns/day, 3.267 hours/ns, 85.022 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5729 | 3.5729 | 3.5729 | 0.0 | 30.38 Neigh | 2.534 | 2.534 | 2.534 | 0.0 | 21.55 Comm | 0.21276 | 0.21276 | 0.21276 | 0.0 | 1.81 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 4.5144 | 4.5144 | 4.5144 | 0.0 | 38.38 Other | | 0.9275 | | | 7.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 407 ave 407 max 407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407 Ave neighs/atom = 0.10175 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.86946992512, Press = 51.716255575577 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.01 | 8.01 | 8.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 253.57579 -0.66546532 0 130.41073 1.3970865 1.0004971e+08 40000 257.2637 -0.48219397 0 132.50033 1.2072056 1.1744883e+08 Loop time of 11.8122 on 1 procs for 1000 steps with 4000 atoms Performance: 7.314 ns/day, 3.281 hours/ns, 84.658 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 | 3.8009 | 3.8009 | 3.8009 | 0.0 | 32.18 Neigh | 2.7133 | 2.7133 | 2.7133 | 0.0 | 22.97 Comm | 0.21194 | 0.21194 | 0.21194 | 0.0 | 1.79 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.7973 | 4.7973 | 4.7973 | 0.0 | 40.61 Other | | 0.2888 | | | 2.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 517 ave 517 max 517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349 ave 349 max 349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349 Ave neighs/atom = 0.08725 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.897577504338, Press = 50.2796233121361 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.576 | 8.576 | 8.576 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 257.2637 -0.48219397 0 132.50033 1.2072056 1.1744883e+08 41000 252.80221 -0.45243253 0 130.22389 1.0089419 1.3780686e+08 Loop time of 9.60656 on 1 procs for 1000 steps with 4000 atoms Performance: 8.994 ns/day, 2.668 hours/ns, 104.095 timesteps/s 27.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.022 | 3.022 | 3.022 | 0.0 | 31.46 Neigh | 2.3531 | 2.3531 | 2.3531 | 0.0 | 24.50 Comm | 0.30108 | 0.30108 | 0.30108 | 0.0 | 3.13 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 3.6213 | 3.6213 | 3.6213 | 0.0 | 37.70 Other | | 0.309 | | | 3.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270 Ave neighs/atom = 0.0675 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 252.907871869063, Press = 48.9172222875439 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.201 | 9.201 | 9.201 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 252.80221 -0.45243253 0 130.22389 1.0089419 1.3780686e+08 42000 253.5663 -0.34513774 0 130.72615 0.86871304 1.6152549e+08 Loop time of 11.8617 on 1 procs for 1000 steps with 4000 atoms Performance: 7.284 ns/day, 3.295 hours/ns, 84.305 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 | 4.0108 | 4.0108 | 4.0108 | 0.0 | 33.81 Neigh | 2.3899 | 2.3899 | 2.3899 | 0.0 | 20.15 Comm | 0.30099 | 0.30099 | 0.30099 | 0.0 | 2.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.4389 | 4.4389 | 4.4389 | 0.0 | 37.42 Other | | 0.721 | | | 6.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247 ave 247 max 247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247 Ave neighs/atom = 0.06175 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 252.882679318334, Press = 47.6237822459619 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 253.5663 -0.34513774 0 130.72615 0.86871304 1.6152549e+08 43000 251.578 -0.38521546 0 129.6583 0.72932693 1.8937771e+08 Loop time of 12.1104 on 1 procs for 1000 steps with 4000 atoms Performance: 7.134 ns/day, 3.364 hours/ns, 82.574 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8757 | 3.8757 | 3.8757 | 0.0 | 32.00 Neigh | 3.0097 | 3.0097 | 3.0097 | 0.0 | 24.85 Comm | 0.1871 | 0.1871 | 0.1871 | 0.0 | 1.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.403 | 4.403 | 4.403 | 0.0 | 36.36 Other | | 0.6349 | | | 5.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231 ave 231 max 231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231 Ave neighs/atom = 0.05775 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 252.887444031071, Press = 46.3947327161382 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.96 | 10.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 251.578 -0.38521546 0 129.6583 0.72932693 1.8937771e+08 44000 256.92905 -0.28000889 0 132.52953 0.63660479 2.2193934e+08 Loop time of 11.863 on 1 procs for 1000 steps with 4000 atoms Performance: 7.283 ns/day, 3.295 hours/ns, 84.296 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 | 3.7656 | 3.7656 | 3.7656 | 0.0 | 31.74 Neigh | 3.6358 | 3.6358 | 3.6358 | 0.0 | 30.65 Comm | 0.6391 | 0.6391 | 0.6391 | 0.0 | 5.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 3.3105 | 3.3105 | 3.3105 | 0.0 | 27.91 Other | | 0.512 | | | 4.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188 ave 188 max 188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188 Ave neighs/atom = 0.047 Neighbor list builds = 55 Dangerous builds = 0 flag: Temp = 252.887373738951, Press = 45.2255581374978 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 256.92905 -0.28000889 0 132.52953 0.63660479 2.2193934e+08 45000 255.49614 -0.26220496 0 131.80664 0.54180428 2.5999439e+08 Loop time of 12.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 6.940 ns/day, 3.458 hours/ns, 80.326 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0532 | 3.0532 | 3.0532 | 0.0 | 24.52 Neigh | 4.0929 | 4.0929 | 4.0929 | 0.0 | 32.88 Comm | 0.50478 | 0.50478 | 0.50478 | 0.0 | 4.05 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 4.4392 | 4.4392 | 4.4392 | 0.0 | 35.66 Other | | 0.3592 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 389 ave 389 max 389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162 ave 162 max 162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162 Ave neighs/atom = 0.0405 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 252.87707053181, Press = 44.1121802506692 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 255.49614 -0.26220496 0 131.80664 0.54180428 2.5999439e+08 46000 248.30836 -0.17601132 0 128.17739 0.45054499 3.0452847e+08 Loop time of 13.4595 on 1 procs for 1000 steps with 4000 atoms Performance: 6.419 ns/day, 3.739 hours/ns, 74.297 timesteps/s 22.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6408 | 1.6408 | 1.6408 | 0.0 | 12.19 Neigh | 6.1982 | 6.1982 | 6.1982 | 0.0 | 46.05 Comm | 0.2342 | 0.2342 | 0.2342 | 0.0 | 1.74 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.1427 | 5.1427 | 5.1427 | 0.0 | 38.21 Other | | 0.2436 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 373 ave 373 max 373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132 ave 132 max 132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132 Ave neighs/atom = 0.033 Neighbor list builds = 61 Dangerous builds = 0 flag: Temp = 252.870884634401, Press = 43.0509348353617 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 248.30836 -0.17601132 0 128.17739 0.45054499 3.0452847e+08 47000 252.367 -0.19904915 0 130.25231 0.39013334 3.5629786e+08 Loop time of 14.916 on 1 procs for 1000 steps with 4000 atoms Performance: 5.792 ns/day, 4.143 hours/ns, 67.042 timesteps/s 20.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9555 | 2.9555 | 2.9555 | 0.0 | 19.81 Neigh | 6.4628 | 6.4628 | 6.4628 | 0.0 | 43.33 Comm | 0.35383 | 0.35383 | 0.35383 | 0.0 | 2.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.8113 | 4.8113 | 4.8113 | 0.0 | 32.26 Other | | 0.3325 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105 Ave neighs/atom = 0.02625 Neighbor list builds = 63 Dangerous builds = 0 flag: Temp = 252.828078429836, Press = 42.0383396894732 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.16 | 16.16 | 16.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 252.367 -0.19904915 0 130.25231 0.39013334 3.5629786e+08 48000 253.74013 -0.15691937 0 131.00423 0.3352178 4.1707879e+08 Loop time of 15.7287 on 1 procs for 1000 steps with 4000 atoms Performance: 5.493 ns/day, 4.369 hours/ns, 63.578 timesteps/s 20.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4004 | 3.4004 | 3.4004 | 0.0 | 21.62 Neigh | 7.1755 | 7.1755 | 7.1755 | 0.0 | 45.62 Comm | 0.25623 | 0.25623 | 0.25623 | 0.0 | 1.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.8816 | 4.8816 | 4.8816 | 0.0 | 31.04 Other | | 0.01496 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 355 ave 355 max 355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85 ave 85 max 85 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85 Ave neighs/atom = 0.02125 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 252.816575122126, Press = 41.0713535011283 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.19 | 18.19 | 18.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 253.74013 -0.15691937 0 131.00423 0.3352178 4.1707879e+08 49000 253.40809 -0.11788112 0 130.87163 0.28586085 4.8822065e+08 Loop time of 17.1169 on 1 procs for 1000 steps with 4000 atoms Performance: 5.048 ns/day, 4.755 hours/ns, 58.422 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.874 | 1.874 | 1.874 | 0.0 | 10.95 Neigh | 9.081 | 9.081 | 9.081 | 0.0 | 53.05 Comm | 0.30116 | 0.30116 | 0.30116 | 0.0 | 1.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 5.2768 | 5.2768 | 5.2768 | 0.0 | 30.83 Other | | 0.5839 | | | 3.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 334 ave 334 max 334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78 ave 78 max 78 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78 Ave neighs/atom = 0.0195 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 252.820078703996, Press = 40.1470445891675 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.45 | 20.45 | 20.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 253.40809 -0.11788112 0 130.87163 0.28586085 4.8822065e+08 50000 256.96846 -0.13208509 0 132.69782 0.24797631 5.7147274e+08 Loop time of 18.3879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.699 ns/day, 5.108 hours/ns, 54.383 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2583 | 2.2583 | 2.2583 | 0.0 | 12.28 Neigh | 9.7311 | 9.7311 | 9.7311 | 0.0 | 52.92 Comm | 0.30482 | 0.30482 | 0.30482 | 0.0 | 1.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 5.8755 | 5.8755 | 5.8755 | 0.0 | 31.95 Other | | 0.2182 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 317 ave 317 max 317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74 ave 74 max 74 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74 Ave neighs/atom = 0.0185 Neighbor list builds = 72 Dangerous builds = 0 flag: Temp = 252.836222233766, Press = 39.2627431039067 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.94 | 22.94 | 22.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 256.96846 -0.13208509 0 132.69782 0.24797631 5.7147274e+08 51000 249.65261 -0.090035703 0 128.95822 0.20598371 6.6850207e+08 Loop time of 19.8157 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.504 hours/ns, 50.465 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 | 1.6836 | 1.6836 | 1.6836 | 0.0 | 8.50 Neigh | 11.704 | 11.704 | 11.704 | 0.0 | 59.07 Comm | 0.43614 | 0.43614 | 0.43614 | 0.0 | 2.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 5.5453 | 5.5453 | 5.5453 | 0.0 | 27.98 Other | | 0.4461 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 291 ave 291 max 291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61 Ave neighs/atom = 0.01525 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.828342276525, Press = 38.4159471821323 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.04 | 26.04 | 26.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 249.65261 -0.090035703 0 128.95822 0.20598371 6.6850207e+08 52000 251.16426 -0.090511507 0 129.73914 0.17719415 7.8173194e+08 Loop time of 25.0776 on 1 procs for 1000 steps with 4000 atoms Performance: 3.445 ns/day, 6.966 hours/ns, 39.876 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 | 2.5012 | 2.5012 | 2.5012 | 0.0 | 9.97 Neigh | 17.669 | 17.669 | 17.669 | 0.0 | 70.46 Comm | 0.34251 | 0.34251 | 0.34251 | 0.0 | 1.37 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 4.4162 | 4.4162 | 4.4162 | 0.0 | 17.61 Other | | 0.1483 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 277 ave 277 max 277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42 ave 42 max 42 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42 Ave neighs/atom = 0.0105 Neighbor list builds = 80 Dangerous builds = 0 flag: Temp = 252.819193758627, Press = 37.6044169773218 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.47 | 29.47 | 29.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 251.16426 -0.090511507 0 129.73914 0.17719415 7.8173194e+08 53000 250.19711 -0.065973187 0 129.26375 0.1512284 9.1428905e+08 Loop time of 24.861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.475 ns/day, 6.906 hours/ns, 40.224 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2635 | 3.2635 | 3.2635 | 0.0 | 13.13 Neigh | 16.486 | 16.486 | 16.486 | 0.0 | 66.31 Comm | 0.14587 | 0.14587 | 0.14587 | 0.0 | 0.59 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 4.7244 | 4.7244 | 4.7244 | 0.0 | 19.00 Other | | 0.2414 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 267 ave 267 max 267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47 Ave neighs/atom = 0.01175 Neighbor list builds = 83 Dangerous builds = 0 flag: Temp = 252.832068687332, Press = 36.8260611694232 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 34.14 | 34.14 | 34.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 250.19711 -0.065973187 0 129.26375 0.1512284 9.1428905e+08 54000 252.9523 -0.083045863 0 130.67086 0.13064617 1.0690122e+09 Loop time of 28.3287 on 1 procs for 1000 steps with 4000 atoms Performance: 3.050 ns/day, 7.869 hours/ns, 35.300 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7371 | 3.7371 | 3.7371 | 0.0 | 13.19 Neigh | 20.377 | 20.377 | 20.377 | 0.0 | 71.93 Comm | 0.098013 | 0.098013 | 0.098013 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.9197 | 3.9197 | 3.9197 | 0.0 | 13.84 Other | | 0.1971 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 258 ave 258 max 258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47 Ave neighs/atom = 0.01175 Neighbor list builds = 89 Dangerous builds = 0 flag: Temp = 252.840878181421, Press = 36.0789228034235 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 38.36 | 38.36 | 38.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 252.9523 -0.083045863 0 130.67086 0.13064617 1.0690122e+09 55000 254.13375 -0.051565039 0 131.31304 0.11218317 1.2494318e+09 Loop time of 31.3926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.752 ns/day, 8.720 hours/ns, 31.855 timesteps/s 20.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5791 | 2.5791 | 2.5791 | 0.0 | 8.22 Neigh | 23.002 | 23.002 | 23.002 | 0.0 | 73.27 Comm | 0.097808 | 0.097808 | 0.097808 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.4275 | 5.4275 | 5.4275 | 0.0 | 17.29 Other | | 0.2857 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 244 ave 244 max 244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37 Ave neighs/atom = 0.00925 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.843492674045, Press = 35.3611971428814 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.05 | 44.05 | 44.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 254.13375 -0.051565039 0 131.31304 0.11218317 1.2494318e+09 56000 253.26717 -0.061684678 0 130.85498 0.095718589 1.460182e+09 Loop time of 36.7899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.348 ns/day, 10.219 hours/ns, 27.181 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.182 | 2.182 | 2.182 | 0.0 | 5.93 Neigh | 28.497 | 28.497 | 28.497 | 0.0 | 77.46 Comm | 0.34206 | 0.34206 | 0.34206 | 0.0 | 0.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 5.6423 | 5.6423 | 5.6423 | 0.0 | 15.34 Other | | 0.1265 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 227 ave 227 max 227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27 ave 27 max 27 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27 Ave neighs/atom = 0.00675 Neighbor list builds = 99 Dangerous builds = 97 flag: Temp = 252.8471397098, Press = 34.6712224887455 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 50.34 | 50.34 | 50.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 253.26717 -0.061684678 0 130.85498 0.095718589 1.460182e+09 57000 258.84469 -0.056402428 0 133.74335 0.083718937 1.7062385e+09 Loop time of 38.0191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.561 hours/ns, 26.303 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 | 3.0787 | 3.0787 | 3.0787 | 0.0 | 8.10 Neigh | 29.663 | 29.663 | 29.663 | 0.0 | 78.02 Comm | 0.78827 | 0.78827 | 0.78827 | 0.0 | 2.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.979 | 3.979 | 3.979 | 0.0 | 10.47 Other | | 0.5096 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 207 ave 207 max 207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 0.005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.858741791473, Press = 34.0074504508027 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 57.92 | 57.92 | 57.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 258.84469 -0.056402428 0 133.74335 0.083718937 1.7062385e+09 58000 249.73292 -0.049929324 0 129.03984 0.069115945 1.9940394e+09 Loop time of 45.9274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.758 hours/ns, 21.774 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 | 2.2949 | 2.2949 | 2.2949 | 0.0 | 5.00 Neigh | 37.617 | 37.617 | 37.617 | 0.0 | 81.91 Comm | 0.93032 | 0.93032 | 0.93032 | 0.0 | 2.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 4.5153 | 4.5153 | 4.5153 | 0.0 | 9.83 Other | | 0.5699 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 195 ave 195 max 195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 0.0045 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.879632497916, Press = 33.3684410022979 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 68.53 | 68.53 | 68.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 249.73292 -0.049929324 0 129.03984 0.069115945 1.9940394e+09 59000 250.58966 -0.047332239 0 129.4853 0.059395146 2.3272383e+09 Loop time of 47.7798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.808 ns/day, 13.272 hours/ns, 20.929 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6161 | 4.6161 | 4.6161 | 0.0 | 9.66 Neigh | 38.042 | 38.042 | 38.042 | 0.0 | 79.62 Comm | 1.5717 | 1.5717 | 1.5717 | 0.0 | 3.29 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 3.4477 | 3.4477 | 3.4477 | 0.0 | 7.22 Other | | 0.1022 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 182 ave 182 max 182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17 ave 17 max 17 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17 Ave neighs/atom = 0.00425 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.859064103482, Press = 32.7528418557326 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 77.14 | 77.14 | 77.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 250.58966 -0.047332239 0 129.4853 0.059395146 2.3272383e+09 60000 253.96103 -0.051766784 0 131.22356 0.051539008 2.7177384e+09 Loop time of 53.5653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.879 hours/ns, 18.669 timesteps/s 20.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1359 | 3.1359 | 3.1359 | 0.0 | 5.85 Neigh | 44.43 | 44.43 | 44.43 | 0.0 | 82.94 Comm | 1.5901 | 1.5901 | 1.5901 | 0.0 | 2.97 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.9005 | 3.9005 | 3.9005 | 0.0 | 7.28 Other | | 0.5092 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 178 ave 178 max 178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.870482578386, Press = 32.1594268997212 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 89.17 | 89.17 | 89.17 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 253.96103 -0.051766784 0 131.22356 0.051539008 2.7177384e+09 61000 250.28734 -0.031787868 0 129.34457 0.043527215 3.1727939e+09 Loop time of 60.1698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.714 hours/ns, 16.620 timesteps/s 20.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6381 | 2.6381 | 2.6381 | 0.0 | 4.38 Neigh | 49.712 | 49.712 | 49.712 | 0.0 | 82.62 Comm | 1.7259 | 1.7259 | 1.7259 | 0.0 | 2.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.9504 | 5.9504 | 5.9504 | 0.0 | 9.89 Other | | 0.143 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 169 ave 169 max 169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.876356443466, Press = 31.587023630484 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 102.5 | 102.5 | 102.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 250.28734 -0.031787868 0 129.34457 0.043527215 3.1727939e+09 62000 252.76761 -0.01921842 0 130.63922 0.037668535 3.703562e+09 Loop time of 62.7923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.442 hours/ns, 15.926 timesteps/s 21.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7668 | 2.7668 | 2.7668 | 0.0 | 4.41 Neigh | 53.384 | 53.384 | 53.384 | 0.0 | 85.02 Comm | 1.8122 | 1.8122 | 1.8122 | 0.0 | 2.89 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 4.6368 | 4.6368 | 4.6368 | 0.0 | 7.38 Other | | 0.193 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 172 ave 172 max 172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11 ave 11 max 11 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11 Ave neighs/atom = 0.00275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.886776485459, Press = 31.0345511348013 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 118.2 | 118.2 | 118.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 252.76761 -0.01921842 0 130.63922 0.037668535 3.703562e+09 63000 254.87621 -0.02048561 0 131.72791 0.032581245 4.3217554e+09 Loop time of 71.6858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.913 hours/ns, 13.950 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1119 | 2.1119 | 2.1119 | 0.0 | 2.95 Neigh | 62.134 | 62.134 | 62.134 | 0.0 | 86.68 Comm | 2.4228 | 2.4228 | 2.4228 | 0.0 | 3.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 5.0047 | 5.0047 | 5.0047 | 0.0 | 6.98 Other | | 0.01243 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.889899396945, Press = 30.5009950135908 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 136.7 | 136.7 | 136.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 254.87621 -0.02048561 0 131.72791 0.032581245 4.3217554e+09 64000 249.33475 -0.021079512 0 128.86288 0.027283736 5.0430406e+09 Loop time of 82.9548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.043 hours/ns, 12.055 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5749 | 2.5749 | 2.5749 | 0.0 | 3.10 Neigh | 73.549 | 73.549 | 73.549 | 0.0 | 88.66 Comm | 2.3983 | 2.3983 | 2.3983 | 0.0 | 2.89 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 4.1486 | 4.1486 | 4.1486 | 0.0 | 5.00 Other | | 0.2837 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 146 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.745723724143, Press = 34.1434174779109 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 175.2 | 175.2 | 175.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 292.0364 -0.018283938 0 150.93864 0.028932271 5.573022e+09 65000 294.16129 -0.0059518088 0 152.04935 0.024996033 6.4964337e+09 Loop time of 98.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.346 hours/ns, 10.158 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.044 | 3.044 | 3.044 | 0.0 | 3.09 Neigh | 88.086 | 88.086 | 88.086 | 0.0 | 89.48 Comm | 2.8006 | 2.8006 | 2.8006 | 0.0 | 2.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 4.5027 | 4.5027 | 4.5027 | 0.0 | 4.57 Other | | 0.01251 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 145 ave 145 max 145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11 ave 11 max 11 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11 Ave neighs/atom = 0.00275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.750289015767, Press = 33.575754995386 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 202.5 | 202.5 | 202.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 294.16129 -0.0059518088 0 152.04935 0.024996033 6.4964337e+09 66000 290.80624 -0.012539201 0 150.3085 0.021205469 7.5729043e+09 Loop time of 112.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.268 hours/ns, 8.884 timesteps/s 21.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2099 | 2.2099 | 2.2099 | 0.0 | 1.96 Neigh | 102.27 | 102.27 | 102.27 | 0.0 | 90.85 Comm | 3.4466 | 3.4466 | 3.4466 | 0.0 | 3.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.3295 | 4.3295 | 4.3295 | 0.0 | 3.85 Other | | 0.3141 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 134 ave 134 max 134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.76162426228, Press = 33.0266119012429 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 234.3 | 234.3 | 234.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 290.80624 -0.012539201 0 150.3085 0.021205469 7.5729043e+09 67000 284.41243 -0.00086281763 0 147.01514 0.01780039 8.8214952e+09 Loop time of 134.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.498 hours/ns, 7.408 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 | 2.4705 | 2.4705 | 2.4705 | 0.0 | 1.83 Neigh | 123.56 | 123.56 | 123.56 | 0.0 | 91.53 Comm | 4 | 4 | 4 | 0.0 | 2.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0| 5.1867 | 5.1867 | 0.0 | 3.66 Other | | 0.3713 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 120 ave 120 max 120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.862881136274, Press = 36.322922697288 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 293.3 | 293.3 | 293.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 337.82271 -0.0014724401 0 174.62291 0.019923191 9.361583e+09 68000 321.40401 0 0 166.13737 0.016273756 1.0904321e+10 Loop time of 149.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.576 ns/day, 41.631 hours/ns, 6.672 timesteps/s 21.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1633 | 2.1633 | 2.1633 | 0.0 | 1.44 Neigh | 137.26 | 137.26 | 137.26 | 0.0 | 91.58 Comm | 4.8536 | 4.8536 | 4.8536 | 0.0 | 3.24 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 5.0156 | 5.0156 | 5.0156 | 0.0 | 3.35 Other | | 0.5792 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 115 ave 115 max 115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.866445660737, Press = 35.7475707232718 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 338.4 | 338.4 | 338.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 321.40401 0 0 166.13737 0.016273756 1.0904321e+10 69000 321.89872 0 0 166.39309 0.01400286 1.2692222e+10 Loop time of 162.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.105 hours/ns, 6.158 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 | 1.6205 | 1.6205 | 1.6205 | 0.0 | 1.00 Neigh | 150.13 | 150.13 | 150.13 | 0.0 | 92.46 Comm | 5.6941 | 5.6941 | 5.6941 | 0.0 | 3.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.7599 | 4.7599 | 4.7599 | 0.0 | 2.93 Other | | 0.1755 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 104 ave 104 max 104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.849071884944, Press = 35.1901293586981 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 390.6 | 390.6 | 390.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 321.89872 0 0 166.39309 0.01400286 1.2692222e+10 70000 334.07329 -0.00011828615 0 172.68615 0.012486624 1.4771676e+10 Loop time of 202.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.299 hours/ns, 4.934 timesteps/s 20.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9946 | 1.9946 | 1.9946 | 0.0 | 0.98 Neigh | 189.51 | 189.51 | 189.51 | 0.0 | 93.50 Comm | 6.4671 | 6.4671 | 6.4671 | 0.0 | 3.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 4.2894 | 4.2894 | 4.2894 | 0.0 | 2.12 Other | | 0.4192 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 96 ave 96 max 96 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.841862678537, Press = 34.6497803697649 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 453.3 | 453.3 | 453.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 334.07329 -0.00011828615 0 172.68615 0.012486624 1.4771676e+10 71000 335.09187 -2.0715709e-05 0 173.21276 0.010763744 1.7188377e+10 Loop time of 247.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.349 ns/day, 68.807 hours/ns, 4.037 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 | 2.2933 | 2.2933 | 2.2933 | 0.0 | 0.93 Neigh | 233.64 | 233.64 | 233.64 | 0.0 | 94.32 Comm | 6.8985 | 6.8985 | 6.8985 | 0.0 | 2.78 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 4.5882 | 4.5882 | 4.5882 | 0.0 | 1.85 Other | | 0.2812 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.822689746696, Press = 34.1257518596746 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 528.6 | 528.6 | 528.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 335.09187 -2.0715709e-05 0 173.21276 0.010763744 1.7188377e+10 72000 333.8491 0 0 172.57038 0.0092155063 2.0001665e+10 Loop time of 262.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 72.887 hours/ns, 3.811 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 | 2.549 | 2.549 | 2.549 | 0.0 | 0.97 Neigh | 246.92 | 246.92 | 246.92 | 0.0 | 94.10 Comm | 8.6968 | 8.6968 | 8.6968 | 0.0 | 3.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 4.2107 | 4.2107 | 4.2107 | 0.0 | 1.60 Other | | 0.01266 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 96 ave 96 max 96 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.81233840952, Press = 33.6173188294354 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 611.9 | 611.9 | 611.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 333.8491 0 0 172.57038 0.0092155063 2.0001665e+10 73000 338.76642 -0.00073244094 0 175.11147 0.0080345577 2.3278965e+10 Loop time of 293.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.294 ns/day, 81.557 hours/ns, 3.406 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 | 2.1788 | 2.1788 | 2.1788 | 0.0 | 0.74 Neigh | 277.32 | 277.32 | 277.32 | 0.0 | 94.45 Comm | 9.366 | 9.366 | 9.366 | 0.0 | 3.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.4796 | 4.4796 | 4.4796 | 0.0 | 1.53 Other | | 0.2612 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 85 ave 85 max 85 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.821762210908, Press = 33.1237978008375 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 711 | 711 | 711 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 338.76642 -0.00073244094 0 175.11147 0.0080345577 2.3278965e+10 74000 332.9197 -0.0070024939 0 172.08296 0.0067859595 2.7083974e+10 Loop time of 330.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.261 ns/day, 91.846 hours/ns, 3.024 timesteps/s 22.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2177 | 2.2177 | 2.2177 | 0.0 | 0.67 Neigh | 312.65 | 312.65 | 312.65 | 0.0 | 94.56 Comm | 11.47 | 11.47 | 11.47 | 0.0 | 3.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.1555 | 4.1555 | 4.1555 | 0.0 | 1.26 Other | | 0.1509 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 74 ave 74 max 74 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.815055886951, Press = 32.6445433081386 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 824.4 | 824.4 | 824.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 332.9197 -0.0070024939 0 172.08296 0.0067859595 2.7083974e+10 75000 329.45738 -0.0011595728 0 170.29909 0.0057750922 3.1496492e+10 Loop time of 392.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.035 hours/ns, 2.548 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 | 2.3969 | 2.3969 | 2.3969 | 0.0 | 0.61 Neigh | 373.93 | 373.93 | 373.93 | 0.0 | 95.26 Comm | 12.1 | 12.1 | 12.1 | 0.0 | 3.08 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 3.8119 | 3.8119 | 3.8119 | 0.0 | 0.97 Other | | 0.2855 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 78 ave 78 max 78 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.799088923011, Press = 32.1789474470204 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 953.8 | 953.8 | 953.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 329.45738 -0.0011595728 0 170.29909 0.0057750922 3.1496492e+10 76000 334.88807 -0.013032253 0 173.0944 0.0050481666 3.6624491e+10 Loop time of 475.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.983 hours/ns, 2.105 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6826 | 1.6826 | 1.6826 | 0.0 | 0.35 Neigh | 454.49 | 454.49 | 454.49 | 0.0 | 95.65 Comm | 14.801 | 14.801 | 14.801 | 0.0 | 3.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 3.9557 | 3.9557 | 3.9557 | 0.0 | 0.83 Other | | 0.2121 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 78 ave 78 max 78 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.788553260581, Press = 31.7264362412914 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1111 | 1111 | 1111 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 334.88807 -0.013032253 0 173.0944 0.0050481666 3.6624491e+10 77000 333.998 -0.0023857453 0 172.64496 0.0043295093 4.2590877e+10 Loop time of 572.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.995 hours/ns, 1.747 timesteps/s 20.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4802 | 2.4802 | 2.4802 | 0.0 | 0.43 Neigh | 550.63 | 550.63 | 550.63 | 0.0 | 96.20 Comm | 15.699 | 15.699 | 15.699 | 0.0 | 2.74 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 3.2869 | 3.2869 | 3.2869 | 0.0 | 0.57 Other | | 0.2816 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.781453358621, Press = 31.2864669075074 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1291 | 1291 | 1291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 333.998 -0.0023857453 0 172.64496 0.0043295093 4.2590877e+10 78000 338.40039 0 0 174.92299 0.0037716904 4.953703e+10 Loop time of 584.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.263 hours/ns, 1.712 timesteps/s 22.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7041 | 1.7041 | 1.7041 | 0.0 | 0.29 Neigh | 561.11 | 561.11 | 561.11 | 0.0 | 96.06 Comm | 16.813 | 16.813 | 16.813 | 0.0 | 2.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 4.2367 | 4.2367 | 4.2367 | 0.0 | 0.73 Other | | 0.2823 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0l # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.720807592976, Press = 27.6066129941272 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1411 | 1411 | 1411 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 293.19332 -1.0981841e-05 0 151.55493 0.0034512897 4.6903693e+10 79000 295.90084 0 0 152.95449 0.0029951713 5.4545593e+10 Loop time of 647.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 179.938 hours/ns, 1.544 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 | 2.1217 | 2.1217 | 2.1217 | 0.0 | 0.33 Neigh | 623.64 | 623.64 | 623.64 | 0.0 | 96.27 Comm | 19.174 | 19.174 | 19.174 | 0.0 | 2.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.674 | 2.674 | 2.674 | 0.0 | 0.41 Other | | 0.1712 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 59 ave 59 max 59 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.714159246336, Press = 27.2340971870486 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1640 | 1640 | 1640 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 295.90084 0 0 152.95449 0.0029951713 5.4545593e+10 80000 294.68354 0 0 152.32526 0.0025644007 6.344613e+10 Loop time of 734.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 204.032 hours/ns, 1.361 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 | 2.4293 | 2.4293 | 2.4293 | 0.0 | 0.33 Neigh | 707.65 | 707.65 | 707.65 | 0.0 | 96.34 Comm | 21.5 | 21.5 | 21.5 | 0.0 | 2.93 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.9191 | 2.9191 | 2.9191 | 0.0 | 0.40 Other | | 0.01219 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.720733640826, Press = 26.871496070095 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1907 | 1907 | 1907 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 294.68354 0 0 152.32526 0.0025644007 6.344613e+10 81000 297.60965 0 0 153.8378 0.0022276167 7.3763531e+10 Loop time of 850.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.102 ns/day, 236.221 hours/ns, 1.176 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 | 1.8215 | 1.8215 | 1.8215 | 0.0 | 0.21 Neigh | 821.87 | 821.87 | 821.87 | 0.0 | 96.65 Comm | 23.015 | 23.015 | 23.015 | 0.0 | 2.71 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 3.4318 | 3.4318 | 3.4318 | 0.0 | 0.40 Other | | 0.2607 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.719300798237, Press = 26.5184194165407 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2209 | 2209 | 2209 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 297.60965 0 0 153.8378 0.0022276167 7.3763531e+10 82000 289.46285 -7.9018795e-06 0 149.62662 0.0018630292 8.5784257e+10 Loop time of 1008.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.086 ns/day, 280.179 hours/ns, 0.991 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 | 1.4098 | 1.4098 | 1.4098 | 0.0 | 0.14 Neigh | 977.9 | 977.9 | 977.9 | 0.0 | 96.95 Comm | 26.116 | 26.116 | 26.116 | 0.0 | 2.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.0481 | 3.0481 | 3.0481 | 0.0 | 0.30 Other | | 0.1739 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 58 ave 58 max 58 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.725811465353, Press = 26.1744974567904 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2578 | 2578 | 2578 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 289.46285 -7.9018795e-06 0 149.62662 0.0018630292 8.5784257e+10 83000 290.61315 0 0 150.22123 0.0016090915 9.9717103e+10 Loop time of 1175.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.074 ns/day, 326.511 hours/ns, 0.851 timesteps/s 23.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4544 | 1.4544 | 1.4544 | 0.0 | 0.12 Neigh | 1138 | 1138 | 1138 | 0.0 | 96.81 Comm | 32.323 | 32.323 | 32.323 | 0.0 | 2.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 3.3851 | 3.3851 | 3.3851 | 0.0 | 0.29 Other | | 0.3014 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.727316677403, Press = 25.8393790406456 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2985 | 2985 | 2985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 290.61315 0 0 150.22123 0.0016090915 9.9717103e+10 84000 292.29542 0 0 151.09081 0.0013923418 1.1590743e+11 Loop time of 1347.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 374.292 hours/ns, 0.742 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8254 | 1.8254 | 1.8254 | 0.0 | 0.14 Neigh | 1309 | 1309 | 1309 | 0.0 | 97.14 Comm | 33.841 | 33.841 | 33.841 | 0.0 | 2.51 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 2.5987 | 2.5987 | 2.5987 | 0.0 | 0.19 Other | | 0.2077 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.72913684115, Press = 25.5127308219755 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3465 | 3465 | 3465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 292.29542 0 0 151.09081 0.0013923418 1.1590743e+11 85000 289.35164 0 0 149.56914 0.0011852147 1.3479198e+11 Loop time of 1654.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.052 ns/day, 459.597 hours/ns, 0.604 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 | 1.7146 | 1.7146 | 1.7146 | 0.0 | 0.10 Neigh | 1613 | 1613 | 1613 | 0.0 | 97.49 Comm | 36.292 | 36.292 | 36.292 | 0.0 | 2.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.3986 | 3.3986 | 3.3986 | 0.0 | 0.21 Other | | 0.1707 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 49 ave 49 max 49 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.749511513837, Press = 25.1942360673796 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4029 | 4029 | 4029 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 289.35164 0 0 149.56914 0.0011852147 1.3479198e+11 86000 291.79935 0 0 150.83439 0.0010291233 1.5654963e+11 Loop time of 1895.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.390 hours/ns, 0.528 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 | 2.0175 | 2.0175 | 2.0175 | 0.0 | 0.11 Neigh | 1844.6 | 1844.6 | 1844.6 | 0.0 | 97.34 Comm | 44.883 | 44.883 | 44.883 | 0.0 | 2.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 3.2081 | 3.2081 | 3.2081 | 0.0 | 0.17 Other | | 0.3421 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 44 ave 44 max 44 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 292.733830309217, Press = 24.8835933099718 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4665 | 4665 | 4665 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 291.79935 0 0 150.83439 0.0010291233 1.5654963e+11 87000 292.64338 0 0 151.27068 0.0008881029 1.8193261e+11 Loop time of 2227.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 618.752 hours/ns, 0.449 timestese with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7624 | 1.7624 | 1.7624 | 0.0 | 0.09 Neigh | 1922.1 | 1922.1 | 1922.1 | 0.0 | 97.23 Comm | 49.725 | 49.725 | 49.725 | 0.0 | 2.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.0242 | 3.0242 | 3.0242 | 0.0 | 0.15 Other | | 0.1463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.827676004773, Press = 21.5872486955175 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4972 | 4972 | 4972 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 255.31229 0 0 131.97381 0.00084616785 1.6659054e+11 88000 246.55662 0 0 127.44791 0.0007033891 1.9353352e+11 Loop time of 2308.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.037 ns/day, 641.137 hours/ns, 0.433 timesteps/s 23.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1743 | 1.1743 | 1.1743 | 0.0 | 0.05 Neigh | 2251.3 | 2251.3 | 2251.3 | 0.0 | 97.54 Comm | 52.639 | 52.639 | 52.639 | 0.0 | 2.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 2.6305 | 2.6305 | 2.6305 | 0.0 | 0.11 Other | | 0.3538 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 50 ave 50 max 50 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.811886785379, Press = 21.3274836554186 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5761 | 5761 | 5761 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 246.55662 0 0 127.44791 0.0007033891 1.9353352e+11 89000 252.11999 0 0 130.32368 0.00061911044 2.2484037e+11 Loop time of 2713.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.032 ns/day, 753.693 hours/ns, 0.369 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 | 1.7711 | 1.7711 | 1.7711 | 0.0 | 0.07 Neigh | 2644 | 2644 | 2644 | 0.0 | 97.44 Comm | 64.604 | 64.604 | 64.604 | 0.0 | 2.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.7562 | 2.7562 | 2.7562 | 0.0 | 0.10 Other | | 0.2071 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.803363599648, Press = 21.0738948800615 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6696 | 6696 | 6696 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 252.11999 0 0