LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.65427 3.65427 3.65427 Created orthogonal box = (0 0 0) to (36.5427 36.5427 36.5427) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.8311 ghost atom cutoff = 13.8311 binsize = 6.91555, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.833 | 5.833 | 5.833 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -11728.884 0 -11658.305 1544.8993 48798.159 1000 305.52009 -11857.109 0 -11778.165 -664.48813 48683.088 Loop time of 12.3589 on 1 procs for 1000 steps with 2000 atoms Performance: 6.991 ns/day, 3.433 hours/ns, 80.913 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.099 | 12.099 | 12.099 | 0.0 | 97.90 Neigh | 0.10559 | 0.10559 | 0.10559 | 0.0 | 0.85 Comm | 0.049096 | 0.049096 | 0.049096 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092009 | 0.092009 | 0.092009 | 0.0 | 0.74 Other | | 0.013 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8859 ave 8859 max 8859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 630857 ave 630857 max 630857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630857 Ave neighs/atom = 315.428 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 305.52009 -11857.109 0 -11778.165 -664.48813 48683.088 2000 266.58309 -11922.685 0 -11853.802 1217.1498 48480.957 Loop time of 11.156 on 1 procs for 1000 steps with 2000 atoms Performance: 7.745 ns/day, 3.099 hours/ns, 89.638 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 98.55 Neigh | 0.016733 | 0.016733 | 0.016733 | 0.0 | 0.15 Comm | 0.068977 | 0.068977 | 0.068977 | 0.0 | 0.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.063282 | 0.063282 | 0.063282 | 0.0 | 0.57 Other | | 0.01296 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8866 ave 8866 max 8866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632420 ave 632420 max 632420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632420 Ave neighs/atom = 316.21 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 266.58309 -11922.685 0 -11853.802 1217.1498 48480.957 3000 278.42532 -11921.354 0 -11849.412 -245.14127 48511.213 Loop time of 9.8483 on 1 procs for 1000 steps with 2000 atoms Performance: 8.773 ns/day, 2.736 hours/ns, 101.540 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6789 | 9.6789 | 9.6789 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045875 | 0.045875 | 0.045875 | 0.0 | 0.47 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.081782 | 0.081782 | 0.081782 | 0.0 | 0.83 Other | | 0.04172 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8869 ave 8869 max 8869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 636161 ave 636161 max 636161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636161 Ave neighs/atom = 318.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 278.42532 -11921.354 0 -11849.412 -245.14127 48511.213 4000 270.3936 -11924.222 0 -11854.354 -1479.77 48523.857 Loop time of 11.284 on 1 procs for 1000 steps with 2000 atoms Performance: 7.657 ns/day, 3.134 hours/ns, 88.621 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.164 | 11.164 | 11.164 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032001 | 0.032001 | 0.032001 | 0.0 | 0.28 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.075037 | 0.075037 | 0.075037 | 0.0 | 0.66 Other | | 0.01299 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634364 ave 634364 max 634364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634364 Ave neighs/atom = 317.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 270.3936 -11924.222 0 -11854.354 -1479.77 48523.857 5000 273.36201 -11923.57 0 -11852.936 3739.0697 48445.65 Loop time of 12.2157 on 1 procs for 1000 steps with 2000 atoms Performance: 7.073 ns/day, 3.393 hours/ns, 81.862 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.017 | 12.017 | 12.017 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056632 | 0.056632 | 0.056632 | 0.0 | 0.46 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.12928 | 0.12928 | 0.12928 | 0.0 | 1.06 Other | | 0.01265 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8900 ave 8900 max 8900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634538 ave 634538 max 634538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634538 Ave neighs/atom = 317.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 277.081690899457, Press = 635.822132906585 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 273.36201 -11923.57 0 -11852.936 3739.0697 48445.65 6000 275.57687 -11923.05 0 -11851.844 -3124.1727 48552.5 Loop time of 11.5222 on 1 procs for 1000 steps with 2000 atoms Performance: 7.499 ns/day, 3.201 hours/ns, 86.789 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.366 | 11.366 | 11.366 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051308 | 0.051308 | 0.051308 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092346 | 0.092346 | 0.092346 | 0.0 | 0.80 Other | | 0.01269 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8882 ave 8882 max 8882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635902 ave 635902 max 635902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635902 Ave neighs/atom = 317.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.675388935554, Press = 60.016491510916 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 275.57687 -11923.05 0 -11851.844 -3124.1727 48552.5 7000 276.04519 -11924.777 0 -11853.449 627.58161 48492.228 Loop time of 10.3974 on 1 procs for 1000 steps with 2000 atoms Performance: 8.310 ns/day, 2.888 hours/ns, 96.178 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.213 | 10.213 | 10.213 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030198 | 0.030198 | 0.030198 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14152 | 0.14152 | 0.14152 | 0.0 | 1.36 Other | | 0.01279 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8884 ave 8884 max 8884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634115 ave 634115 max 634115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634115 Ave neighs/atom = 317.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371635793517, Press = 6.13023935613528 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 276.04519 -11924.777 0 -11853.449 627.58161 48492.228 8000 284.29229 -11922.476 0 -11849.017 882.92461 48494.045 Loop time of 11.0813 on 1 procs for 1000 steps with 2000 atoms Performance: 7.797 ns/day, 3.078 hours/ns, 90.242 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.928 | 10.928 | 10.928 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060032 | 0.060032 | 0.060032 | 0.0 | 0.54 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.064957 | 0.064957 | 0.064957 | 0.0 | 0.59 Other | | 0.02838 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635706 ave 635706 max 635706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635706 Ave neighs/atom = 317.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.096041337687, Press = 21ess = 3.81082384394184 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 315.10759 -11896.725 0 -11815.304 4609.9097 48507.062 9000 303.13142 -11897.937 0 -11819.61 -2200.3955 48607.841 Loop time of 10.6821 on 1 procs for 1000 steps with 2000 atoms Performance: 8.088 ns/day, 2.967 hours/ns, 93.615 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069209 | 0.069209 | 0.069209 | 0.0 | 0.65 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11256 | 0.11256 | 0.11256 | 0.0 | 1.05 Other | | 0.01242 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874 ave 8874 max 8874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 633377 ave 633377 max 633377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633377 Ave neighs/atom = 316.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.85478994447, Press = -5.01832331708947 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 303.13142 -11897.937 0 -11819.61 -2200.3955 48607.841 10000 320.0939 -11897.112 0 -11814.403 159.22712 48575.646 Loop time of 12.9668 on 1 procs for 1000 steps with 2000 atoms Performance: 6.663 ns/day, 3.602 hours/ns, 77.120 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.75 | 12.75 | 12.75 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049758 | 0.049758 | 0.049758 | 0.0 | 0.38 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13846 | 0.13846 | 0.13846 | 0.0 | 1.07 Other | | 0.02842 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8877 ave 8877 max 8877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631662 ave 631662 max 631662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631662 Ave neighs/atom = 315.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346160742396, Press = 1.90683663718965 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 320.0939 -11897.112 0 -11814.403 159.22712 48575.646 11000 310.54613 -11895.389 0 -11815.146 -2237.6481 48615.053 Loop time of 11.6793 on 1 procs for 1000 steps with 2000 atoms Performance: 7.398 ns/day, 3.244 hours/ns, 85.622 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.524 | 11.524 | 11.524 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054823 | 0.054823 | 0.054823 | 0.0 | 0.47 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.088008 | 0.088008 | 0.088008 | 0.0 | 0.75 Other | | 0.01252 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8903 ave 8903 max 8903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632421 ave 632421 max 632421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632421 Ave neighs/atom = 316.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861181025199, Press = -2.16984451952291 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 310.54613 -11895.389 0 -11815.146 -2237.6481 48615.053 12000 316.46921 -11894.127 0 -11812.354 1812.2517 48556.012 Loop time of 11.3583 on 1 procs for 1000 steps with 2000 atoms Performance: 7.607 ns/day, 3.155 hours/ns, 88.041 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.234 | 11.234 | 11.234 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0311 | 0.0311 | 0.0311 | 0.0 | 0.27 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.076211 | 0.076211 | 0.076211 | 0.0 | 0.67 Other | | 0.0168 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8863 ave 8863 max 8863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631725 ave 631725 max 631725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631725 Ave neighs/atom = 315.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.923024854826, Press = 5.92138852656782 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 316.46921 -11894.127 0 -11812.354 1812.2517 48556.012 13000 316.04875 -11892.898 0 -11811.234 -649.57346 48598.563 Loop time of 10.8805 on 1 procs for 1000 steps with 2000 atoms Performance: 7.941 ns/day, 3.022 hours/ns, 91.908 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047337 | 0.047337 | 0.047337 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11402 | 0.11402 | 0.11402 | 0.0 | 1.05 Other | | 0.01263 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632485 ave 632485 max 632485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632485 Ave neighs/atom = 316.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.977405923425, Press = -7.13528176602567 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 316.04875 -11892.898 0 -11811.234 -649.57346 48598.563 14000 310.23818 -11895.419 0 -11815.257 -1682.6016 48607.339 Loop time of 9.26582 on 1 procs for 1000 steps with 2000 atoms Performance: 9.325 ns/day, 2.574 hours/ns, 107.924 timesteps/s 76.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1527 | 9.1527 | 9.1527 | Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060854 | 0.060854 | 0.060854 | 0.0 | 0.49 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.16666 | 0.16666 | 0.16666 | 0.0 | 1.35 Other | | 0.04126 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8886 ave 8886 max 8886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635053 ave 635053 max 635053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635053 Ave neighs/atom = 317.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.432951652949, Press = 7.08670879629781 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 271.68707 -11924.578 0 -11854.376 1552.5909 48475.409 15000 273.13741 -11926.643 0 -11856.067 -1608.1909 48518.594 Loop time of 9.76316 on 1 procs for 1000 steps with 2000 atoms Performance: 8.850 ns/day, 2.712 hours/ns, 102.426 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.594 | 9.594 | 9.594 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076873 | 0.076873 | 0.076873 | 0.0 | 0.79 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.079568 | 0.079568 | 0.079568 | 0.0 | 0.81 Other | | 0.01266 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635488 ave 635488 max 635488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635488 Ave neighs/atom = 317.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.3593821369, Press = 5.55332028144637 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 273.13741 -11926.643 0 -11856.067 -1608.1909 48518.594 16000 281.11482 -11924.953 0 -11852.315 1634.5789 48475.406 Loop time of 8.46097 on 1 procs for 1000 steps with 2000 atoms Performance: 10.212 ns/day, 2.350 hours/ns, 118.190 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.352 | 8.352 | 8.352 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031448 | 0.031448 | 0.031448 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065197 | 0.065197 | 0.065197 | 0.0 | 0.77 Other | | 0.01232 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635634 ave 635634 max 635634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635634 Ave neighs/atom = 317.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.052941412329, Press = 1.92365189141289 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 281.11482 -11924.953 0 -11852.315 1634.5789 48475.406 17000 263.82589 -11926.232 0 -11858.062 739.89286 48485.176 Loop time of 8.635 on 1 procs for 1000 steps with 2000 atoms Performance: 10.006 ns/day, 2.399 hours/ns, 115.808 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4809 | 8.4809 | 8.4809 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047365 | 0.047365 | 0.047365 | 0.0 | 0.55 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.094194 | 0.094194 | 0.094194 | 0.0 | 1.09 Other | | 0.01249 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8893 ave 8893 max 8893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635764 ave 635764 max 635764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635764 Ave neighs/atom = 317.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.817545491457, Press = 6.65904112826476 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 263.82589 -11926.232 0 -11858.062 739.89286 48485.176 18000 274.05236 -11924.197 0 -11853.384 -2032.5579 48532.393 Loop time of 8.94576 on 1 procs for 1000 steps with 2000 atoms Performance: 9.658 ns/day, 2.485 hours/ns, 111.785 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8103 | 8.8103 | 8.8103 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030837 | 0.030837 | 0.030837 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091872 | 0.091872 | 0.091872 | 0.0 | 1.03 Other | | 0.01273 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8879 ave 8879 max 8879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635773 ave 635773 max 635773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635773 Ave neighs/atom = 317.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.709773485028, Press = 1.81022953990072 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 274.05236 -11924.197 0 -11853.384 -2032.5579 48532.393 19000 277.64896 -11921.191 0 -11849.449 1699.092 48484.823 Loop time of 10.1085 on 1 procs for 1000 steps with 2000 atoms Performance: 8.547 ns/day, 2.808 hours/ns, 98.927 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9602 | 9.9602 | 9.9602 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051041 | 0.051041 | 0.051041 | 0.0 | 0.50 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.084571 | 0.084571 | 0.084571 | 0.0 | 0.84 Other | | 0.01271 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634900 ave 634900 max 634900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634900 Ave neighs/atom = 317.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.7481942613, Press = 3.20430832296396 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 277.64896 -11921.191 0 -11849.449 1699.092 48484.823 20000 272.33989 -11923.717 0 -11853.347 86.270047 48499.638 Loop time of 8.63528 on 1 procs for 1000 steps with 2000 atoms Performance: 10.005 ns/day, 2.399 hours/ns, 115.804 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4986 | 8.4986 | 8.4986 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.092742 | 0.092742 | 0.092742 | 0.0 | 1.07 Other | | 0.01283 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635532 ave 635532 max 635532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635532 Ave neighs/atom = 317.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.793699070057, Press = 3.44813523505583 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 272.33989 -11923.717 0 -11853.347 86.270047 48499.638 21000 272.76469 -11921.892 0 -11851.412 443.90304 48500.374 Loop time of 8.44136 on 1 procs for 1000 steps with 2000 atoms Performance: 10.235 ns/day, 2.345 hours/ns, 118.464 timesteps/s 86.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3175 | 8.3175 | 8.3175 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03222 | 0.03222 | 0.03222 | 0.0 | 0.38 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.078689 | 0.078689 | 0.078689 | 0.0 | 0.93 Other | | 0.01295 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8886 ave 8886 max 8886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635582 ave 635582 max 635582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635582 Ave neighs/atom = 317.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.91595469802, Press = 2.02171548143586 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 272.76469 -11921.892 0 -11851.412 443.90304 48500.374 22000 271.98367 -11923.706 0 -11853.428 -580.58001 48511.439 Loop time of 8.6212 on 1 procs for 1000 steps with 2000 atoms Performance: 10.022 ns/day, 2.395 hours/ns, 115.993 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4802 | 8.4802 | 8.4802 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032602 | 0.032602 | 0.032602 | 0.0 | 0.38 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.083569 | 0.083569 | 0.083569 | 0.0 | 0.97 Other | | 0.02478 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs 0 0 0 0 0 0 0 0 0 Neighs: 635575 ave 635575 max 635575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635575 Ave neighs/atom = 317.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.734006997552, Press = 0.459148706458087 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.15323 -11931.265 0 -11866.111 2324.4356 48445.59 23000 251.46858 -11927.719 0 -11862.742 2714.6388 48449.725 Loop time of 8.64184 on 1 procs for 1000 steps with 2000 atoms Performance: 9.998 ns/day, 2.401 hours/ns, 115.716 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5125 | 8.5125 | 8.5125 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045315 | 0.045315 | 0.045315 | 0.0 | 0.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072015 | 0.072015 | 0.072015 | 0.0 | 0.83 Other | | 0.01203 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8907 ave 8907 max 8907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635853 ave 635853 max 635853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635853 Ave neighs/atom = 317.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.600235813079, Press = 0.070981560062265 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 251.46858 -11927.719 0 -11862.742 2714.6388 48449.725 24000 252.87531 -11931.53 0 -11866.189 545.98459 48471.56 Loop time of 8.62972 on 1 procs for 1000 steps with 2000 atoms Performance: 10.012 ns/day, 2.397 hours/ns, 115.879 timesteps/s 80.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5104 | 8.5104 | 8.5104 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030269 | 0.030269 | 0.030269 | 0.0 | 0.35 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.077261 | 0.077261 | 0.077261 | 0.0 | 0.90 Other | | 0.01173 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8910 ave 8910 max 8910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635981 ave 635981 max 635981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635981 Ave neighs/atom = 317.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.479966618014, Press = -1.00549356601699 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 252.87531 -11931.53 0 -11866.189 545.98459 48471.56 25000 247.76412 -11929.101 0 -11865.081 728.12744 48475.673 Loop time of 8.74201 on 1 procs for 1000 steps with 2000 atoms Performance: 9.883 ns/day, 2.428 hours/ns, 114.390 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6317 | 8.6317 | 8.6317 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03274 | 0.03274 | 0.03274 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.065282 | 0.065282 | 0.065282 | 0.0 | 0.75 Other | | 0.01231 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8895 ave 8895 max 8895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635835 ave 635835 max 635835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635835 Ave neighs/atom = 317.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.465133470926, Press = -1.13113827172981 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 247.76412 -11929.101 0 -11865.081 728.12744 48475.673 26000 259.09728 -11927.672 0 -11860.723 469.666 48483.856 Loop time of 8.08731 on 1 procs for 1000 steps with 2000 atoms Performance: 10.683 ns/day, 2.246 hours/ns, 123.650 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.97 | 7.97 | 7.97 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.074423 | 0.074423 | 0.074423 | 0.0 | 0.92 Other | | 0.01243 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8908 ave 8908 max 8908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635737 ave 635737 max 635737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635737 Ave neighs/atom = 317.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.528542654289, Press = -1.53108033935144 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 259.09728 -11927.672 0 -11860.723 469.666 48483.856 27000 251.56212 -11928.297 0 -11863.296 -235.24198 48491.64 Loop time of 7.6266 on 1 procs for 1000 steps with 2000 atoms Performance: 11.329 ns/day, 2.118 hours/ns, 131.120 timesteps/s 89.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5111 | 7.5111 | 7.5111 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029776 | 0.029776 | 0.029776 | 0.0 | 0.39 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.073648 | 0.073648 | 0.073648 | 0.0 | 0.97 Other | | 0.0121 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8909 ave 8909 max 8909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635550 ave 635550 max 635550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635550 Ave neighs/atom = 317.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.563635375854, Press = -1.70299133265811 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.56212 -11928.297 0 -11863.296 -235.24198 48491.64 28000 252.35448 -11930.41 0 -11865.203 -1054.5456 48498.682 Loop time of 8.83357 on 1 procs for 1000 steps with 2000 atoms Performance: 9.781 ns/day, 2.454 hours/ns, 113.205 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6953 | 8.6953 | 8.6953 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066071 | 0.066071 | 0.066071 | 0.0 | 0.75 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06025 | 0.06025 | 0.06025 | 0.0 | 0.68 Other | | 0.01192 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635074 ave 635074 max 635074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635074 Ave neighs/atom = 317.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.632534268694, Press = -1.96069204053309 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.35448 -11930.41 0 -11865.203 -1054.5456 48498.682 29000 246.60077 -11927.814 0 -11864.095 -2228.2835 48523.145 Loop time of 7.69149 on 1 procs for 1000 steps with 2000 atoms Performance: 11.233 ns/day, 2.137 hours/ns, 130.014 timesteps/s 87.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5896 | 7.5896 | 7.5896 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029721 | 0.029721 | 0.029721 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.060166 | 0.060166 | 0.060166 | 0.0 | 0.78 Other | | 0.01204 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635526 ave 635526 max 635526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635526 Ave neighs/atom = 317.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.60119321332, Press = -1.7941927372598 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 246.60077 -11927.814 0 -11864.095 -2228.2835 48523.145 30000 253.25952 -11928.524 0 -11863.084 -2352.4162 48525.134 Loop time of 6.94914 on 1 procs for 1000 steps with 2000 atoms Performance: 12.433 ns/day, 1.930 hours/ns, 143.903 timesteps/s 93.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8518 | 6.8518 | 6.8518 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028269 | 0.028269 | 0.028269 | 0.0 | 0.41 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057099 | 0.057099 | 0.057099 | 0.0 | 0.82 Other | | 0.01198 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8898 ave 8898 max 8898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635051 ave 635051 max 635051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635051 Ave neighs/atom = 317.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.486520003076, Press = -1.72288195933288 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 253.25952 -11928.524 0 -11863.084 -2352.4162 48525.134 31000 243.17687 -11929.684 0 -11866.849 -924.88597 48497.855 Loop time of 8.38722 on 1 procs for 1000 steps with 2000 atoms Performance: 10.301 ns/day, 2.330 hours/ns, 119.229 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2543 | 8.2543 | 8.2543 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030568 | 0.030568 | 0.030568 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.090186 | 0.090186 | 0.090186 | 0.0 | 1.08 Other | | 0.01216 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8904 ave 8904 max 8904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634438 ave 634438 max 634438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634438 Ave neighs/atom = 317.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413913405991, Press = -0.964095175346077 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 243.17687 -11929.684 0 -11866.849 -924.88597 48497.855 32000 249.06266 -11928.743 0 -11864.388 50.253115 48485.865 Loop time of 8.48882 on 1 procs for 1000 steps with 2000 atoms Performance: 10.178 ns/day, 2.358 hours/ns, 117.802 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3818 | 8.3818 | 8.3818 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031317 | 0.031317 | 0.031317 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.063789 | 0.063789 | 0.063789 | 0.0 | 0.75 Other | | 0.0119 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635128 ave 635128 max 635128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635128 Ave neighs/atom = 317.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390447013748, Press = -0.229002162428674 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 249.06266 -11928.743 0 -11864.388 50.253115 48485.865 33000 265.25382 -11927.632 0 -11859.093 325.7286 48487.816 Loop time of 7.72031 on 1 procs for 1000 steps with 2000 atoms Performance: 11.191 ns/day, 2.145 hours/ns, 129.529 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5692 | 7.5692 | 7.5692 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031461 | 0.031461 | 0.031461 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10752 | 0.10752 | 0.10752 | 0.0 | 1.39 Other | | 0.01211 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8900 ave 8900 max 8900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635511 ave 635511 max 635511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Tot/atom = 317.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478005300062, Press = 1.38439989601023 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 270.56727 -11924.675 0 -11854.763 884.38664 48485.04 34000 277.07377 -11923.787 0 -11852.194 -260.70817 48506.677 Loop time of 7.98276 on 1 procs for 1000 steps with 2000 atoms Performance: 10.823 ns/day, 2.217 hours/ns, 125.270 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8648 | 7.8648 | 7.8648 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03821 | 0.03821 | 0.03821 | 0.0 | 0.48 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.066685 | 0.066685 | 0.066685 | 0.0 | 0.84 Other | | 0.01302 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8881 ave 8881 max 8881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635795 ave 635795 max 635795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635795 Ave neighs/atom = 317.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424061481772, Press = 1.50663379215501 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 277.07377 -11923.787 0 -11852.194 -260.70817 48506.677 35000 275.13645 -11922.985 0 -11851.892 -717.52414 48514.848 Loop time of 7.72689 on 1 procs for 1000 steps with 2000 atoms Performance: 11.182 ns/day, 2.146 hours/ns, 129.418 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6222 | 7.6222 | 7.6222 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030107 | 0.030107 | 0.030107 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.80 Other | | 0.01277 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8901 ave 8901 max 8901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634977 ave 634977 max 634977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634977 Ave neighs/atom = 317.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.352813416528, Press = 1.13947366077096 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 275.13645 -11922.985 0 -11851.892 -717.52414 48514.848 36000 277.22832 -11922.44 0 -11850.807 755.29859 48494.326 Loop time of 8.42689 on 1 procs for 1000 steps with 2000 atoms Performance: 10.253 ns/day, 2.341 hours/ns, 118.668 timesteps/s 84.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3061 | 8.3061 | 8.3061 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031372 | 0.031372 | 0.031372 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.076908 | 0.076908 | 0.076908 | 0.0 | 0.91 Other | | 0.01245 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635238 ave 635238 max 635238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635238 Ave neighs/atom = 317.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378504339353, Press = 0.163471657696343 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 277.22832 -11922.44 0 -11850.807 755.29859 48494.326 37000 281.23541 -11925.421 0 -11852.753 -706.81572 48511.084 Loop time of 7.93011 on 1 procs for 1000 steps with 2000 atoms Performance: 10.895 ns/day, 2.203 hours/ns, 126.102 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8027 | 7.8027 | 7.8027 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032289 | 0.032289 | 0.032289 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.08277 | 0.08277 | 0.08277 | 0.0 | 1.04 Other | | 0.01237 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8905 ave 8905 max 8905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635260 ave 635260 max 635260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635260 Ave neighs/atom = 317.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392574566121, Press = 2.38782756060101 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 281.23541 -11925.421 0 -11852.753 -706.81572 48511.084 38000 271.85949 -11923.167 0 -11852.921 -824.23818 48517.365 Loop time of 8.11666 on 1 procs for 1000 steps with 2000 atoms Performance: 10.645 ns/day, 2.255 hours/ns, 123.203 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0115 | 8.0115 | 8.0115 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030398 | 0.030398 | 0.030398 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.062367 | 0.062367 | 0.062367 | 0.0 | 0.77 Other | | 0.01237 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635163 ave 635163 max 635163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635163 Ave neighs/atom = 317.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469222942613, Press = 0.320296405801069 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 271.85949 -11923.167 0 -11852.921 -824.23818 48517.365 39000 273.51454 -11922.073 0 -11851.4 1728.8151 48480.876 Loop time of 8.65638 on 1 procs for 1000 steps with 2000 atoms Performance: 9.981 ns/day, 2.405 hours/ns, 115.522 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5134 | 8.5134 | 8.5134 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031176 | 0.031176 | 0.031176 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.075432 | 0.075432 | 0.075432 | 0.0 | 0.87 Other | | 0.03634 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634746 ave 634746 max 634746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634746 Ave neighs/atom = 317.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469177112564, Press = 1.42569484686374 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 273.51454 -11922.073 0 -11851.4 1728.8151 48480.876 40000 271.65908 -11922.908 0 -11852.714 -1377.5674 48525.135 Loop time of 8.23615 on 1 procs for 1000 steps with 2000 atoms Performance: 10.490 ns/day, 2.288 hours/ns, 121.416 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0976 | 8.0976 | 8.0976 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029504 | 0.029504 | 0.029504 | 0.0 | 0.36 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.089068 | 0.089068 | 0.089068 | 0.0 | 1.08 Other | | 0.01994 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8877 ave 8877 max 8877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 636077 ave 636077 max 636077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636077 Ave neighs/atom = 318.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.539202568291, Press = 1.08533370910247 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 271.65908 -11922.908 0 -11852.714 -1377.5674 48525.135 41000 271.25344 -11923.476 0 -11853.386 1603.6732 48480.292 Loop time of 7.35625 on 1 procs for 1000 steps with 2000 atoms Performance: 11.745 ns/day, 2.043 hours/ns, 135.939 timesteps/s 97.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2475 | 7.2475 | 7.2475 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031574 | 0.031574 | 0.031574 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.064675 | 0.064675 | 0.064675 | 0.0 | 0.88 Other | | 0.01252 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8884 ave 8884 max 8884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634890 ave 634890 max 634890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634890 Ave neighs/atom = 317.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521992941411, Press = 0.761282140272538 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 271.25344 -11923.476 0 -11853.386 1603.6732 48480.292 42000 275.11962 -11922.618 0 -11851.53 -3500.3249 48558.004 Loop time of 8.52968 on 1 procs for 1000 steps with 2000 atoms Performance: 10.129 ns/day, 2.369 hours/ns, 117.238 timesteps/s 84.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4071 | 8.4071 | 8.4071 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031668 | 0.031668 | 0.031668 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.078542 | 0.078542 | 0.078542 | 0.0 | 0.92 Other | | 0.01233 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8883 ave 8883 max 8883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635824 ave 635824 max 635824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635824 Ave neighs/atom = 317.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503324229118, Press = 1.78466243396616 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 275.11962 -11922.618 0 -11851.53 -3500.3249 48558.004 43000 266.93529 -11924.746 0 -11855.772 671.78001 48490.253 Loop time of 7.29414 on 1 procs for 1000 steps with 2000 atoms Performance: 11.845 ns/day, 2.026 hours/ns, 137.096 timesteps/s 92.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1526 | 7.1526 | 7.1526 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069022 | 0.069022 | 0.069022 | 0.0 | 0.95 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.060338 | 0.060338 | 0.060338 | 0.0 | 0.83 Other | | 0.0122 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634119 ave 634119 max 634119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634119 Ave neighs/atom = 317.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459568884634, Press = 0.27370001474621 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 266.93529 -11924.746 0 -11855.772 671.78001 48490.253 44000 276.18042 -11925.048 0 -11853.686 -1589.4116 48524.123 Loop time of 7.09778 on 1 procs for 1000 steps with 2000 atoms Performance: 12.173 ns/day, 1.972 hours/ns, 140.889 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9977 | 6.9977 | 6.9977 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028942 | 0.028942 | 0.028942 | 0.0 | 0.41 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.058912 | 0.058912 | 0.058912 | 0.0 | 0.83 Other | | 0.01219 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635491 ave 635491 max 635491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635491 Ave neighs/atom = 317.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466198817253, Press = 1.63475079667037 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 276.18042 -11925.048 0 -11853.686 -1589.4116 48524.123 45000 280.74826 -11923.374 0 -11850.832 394.92147 48498.776 Loop time of 7.55889 on 1 procs for 1000 steps with 2000 atoms Performance: 11.430 ns/day, 2.100 hours/ns, 132.295 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4042 | 7.4042 | 7.4042 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029716 | 0.029716 | 0.029716 | 0.0 | 0.39 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.097094 | 0.097094 | 0.097094 | 0.0 | 1.28 Other | | 0.02787 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8885 ave 8885 max 8885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634875 ave 634875 max 634875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634875 Ave neighs/atom = 317.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493290464577, Press = 0.77542709164027 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 280.74826 -11923.374 0 -11850.832 394.92147 48498.776 46000 268.73142 -11922.994 0 -11853.556 125.1485 48502.847 Loop time of 7.07362 on 1 procs for 1000 steps with 2000 atoms Performance: 12.214 ns/day, 1.965 hours/ns, 141.370 timesteps/s 94.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.972 | 6.972 | 6.972 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029657 | 0.029657 | 0.029657 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059593 | 0.059593 | 0.059593 | 0.0 | 0.84 Other | | 0.01235 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8885 ave 8885 max 8885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635465 ave 635465 max 635465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635465 Ave neighs/atom = 317.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.547908557319, Press = 1.58386627509349 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 268.73142 -11922.994 0 -11853.556 125.1485 48502.847 47000 272.42975 -11920.999 0 -11850.606 -813.36276 48523.371 Loop time of 6.89023 on 1 procs for 1000 steps with 2000 atoms Performance: 12.540 ns/day, 1.914 hours/ns, 145.133 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7881 | 6.7881 | 6.7881 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029095 | 0.029095 | 0.029095 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.060674 | 0.060674 | 0.060674 | 0.0 | 0.88 Other | | 0.01233 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8881 ave 8881 max 8881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635376 ave 635376 max 635376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635376 Ave neighs/atom = 317.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.560586813131, Press = 0.498080518534675 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 272.42975 -11920.999 0 -11850.606 -813.36276 48523.371 48000 278.13722 -11924.66 0 -11852.792 2324.696 48464.738 Loop time of 8.87863 on 1 procs for 1000 steps with 2000 atoms Performance: 9.731 ns/day, 2.466 hours/ns, 112.630 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7558 | 8.7558 | 8.7558 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030956 | 0.030956 | 0.030956 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.079406 | 0.079406 | 0.079406 | 0.0 | 0.89 Other | | 0.01243 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635055 ave 635055 max 635055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635055 Ave neighs/atom = 317.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.515498857214, Press = 2.00642310749831 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 278.13722 -11924.66 0 -11852.792 2324.696 48464.738 49000 268.42819 -11926.598 0 -11857.239 -1655.55 48519.027 Loop time of 8.79033 on 1 procs for 1000 steps with 2000 atoms Performance: 9.829 ns/day, 2.442 hours/ns, 113.761 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6798 | 8.6798 | 8.6798 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031825 | 0.031825 | 0.031825 | 0.0 | 0.36 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.065855 | 0.065855 | 0.065855 | 0.0 | 0.75 Other | | 0.01282 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635916 ave 635916 max 635916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635916 Ave neighs/atom = 317.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468276777839, Press = 0.362390326783019 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 268.42819 -11926.598 0 -11857.239 -1655.55 48519.027 50000 276.38853 -11922.812 0 -11851.396 920.54889 48491.194 Loop time of 8.93863 on 1 procs for 1000 steps with 2000 atoms Performance: 9.666 ns/day, 2.483 hours/ns, 111.874 timesteps/s 78.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7805 | 8.7805 | 8.7805 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031931 | 0.031931 | 0.031931 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11391 | 0.11391 | 0.11391 | 0.0 | 1.27 Other | | 0.01229 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8884 ave 8884 max 8884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635038 ave 635038 max 635038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635038 Ave neighs/atom = 317.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432564192301, Press = 1.41859658401952 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 276.38853 -11922.812 0 -11851.396 920.54889 48491.194 51000 270.79077 -11925.035 0 -11855.065 -954.61176 48513.731 Loop time of 7.43147 on 1 procs for 1000 steps with 2000 atoms Performance: 11.626 ns/day, 2.064 hours/ns, 134.563 timesteps/s 90.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3295 | 7.3295 | 7.3295 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029941 | 0.029941 | 0.029941 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059681 | 0.059681 | 0.059681 | 0.0 | 0.80 Other | | 0.0123 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8881 ave 8881 max 8881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635550 ave 635550 max 635550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635550 Ave neighs/atom = 317.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.394609506519, Press = 0.89776532877572 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 270.79077 -11925.035 0 -11855.065 -954.61176 48513.731 52000 275.02712 -11921.27 0 -11850.206 1162.7045 48493.377 Loop time of 7.73332 on 1 procs for 1000 steps with 2000 atoms Performance: 11.172 ns/day, 2.148 hours/ns, 129.311 timesteps/s 91.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.614 | 7.614 | 7.614 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043304 | 0.043304 | 0.043304 | 0.0 | 0.56 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.063732 | 0.063732 | 0.063732 | 0.0 | 0.82 Other | | 0.01225 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8900 ave 8900 max 8900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635017 ave 635017 max 635017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635017 Ave neighs/atom = 317.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386337613594, Press = 0.82990200119524 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 275.02712 -11921.27 0 -11850.206 1162.7045 48493.377 53000 269.1419 -11922.373 0 -11852.829 -582.61748 48513.851 Loop time of 8.00063 on 1 procs for 1000 steps with 2000 atoms Performance: 10.799 ns/day, 2.222 hours/ns, 124.990 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8525 | 7.8525 | 7.8525 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045821 | 0.045821 | 0.045821 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.089751 | 0.089751 | 0.089751 | 0.0 | 1.12 Other | | 0.01255 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8886 ave 8886 max 8886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635283 ave 635283 max 635283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635283 Ave neighs/atom = 317.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378519159426, Press = 1.13571168611843 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 269.1419 -11922.373 0 -11852.829 -582.61748 48513.851 54000 276.09783 -11923.273 0 -11851.932 -611.03998 48514.127 Loop time of 6.77202 on 1 procs for 1000 steps with 2000 atoms Performance: 12.758 ns/day, 1.881 hours/ns, 147.667 timesteps/s 98.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6699 | 6.6699 | 6.6699 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029089 | 0.029089 | 0.029089 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060464 | 0.060464 | 0.060464 | 0.0 | 0.89 Other | | 0.01255 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8885 ave 8885 max 8885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634849 ave 634849 max 634849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634849 Ave neighs/atom = 317.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369064223184, Press = 0.56619609559823 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 276.09783 -11923.273 0 -11851.932 -611.03998 48514.127 55000 274.1749 -11924.04 0 -11853.196 617.93838 48491.466 Loop time of 6.95078 on 1 procs for 1000 steps with 2000 atoms Performance: 12.430 ns/day, 1.931 hours/ns, 143.869 timesteps/s 96.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8497 | 6.8497 | 6.8497 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029082 | 0.029082 | 0.029082 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059698 | 0.059698 | 0.059698 | 0.0 | 0.86 Other | | 0.01229 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874 ave 8874 max 8874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635080 ave 635080 max 635080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635080 Ave neighs/atom = 317.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.319066255401, Press = 1.01127616888266 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 274.1749 -11924.04 0 -11853.196 617.93838 48491.466 56000 275.29065 -11922.939 0 -11851.807 -1044.6565 48520.21 Loop time of 6.74782 on 1 procs for 1000 steps with 2000 atoms Performance: 12.804 ns/day, 1.874 hours/ns, 148.196 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6206 | 6.6206 | 6.6206 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028761 | 0.028761 | 0.028761 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.085818 | 0.085818 | 0.085818 | 0.0 | 1.27 Other | | 0.01267 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8883 ave 8883 max 8883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635022 ave 635022 max 635022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635022 Ave neighs/atom = 317.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.289891696175, Press = 0.460220328831185 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 275.29065 -11922.939 0 -11851.807 -1044.6565 48520.21 57000 273.63446 -11923.611 0 -11852.907 2196.6353 48470.87 Loop time of 8.05598 on 1 procs for 1000 steps with 2000 atoms Performance: 10.725 ns/day, 2.238 hours/ns, 124.131 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9299 | 7.9299 | 7.9299 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03344 | 0.03344 | 0.03344 | 0.0 | 0.42 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.078974 | 0.078974 | 0.078974 | 0.0 | 0.98 Other | | 0.01364 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889 ave 8889 max 8889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634859 ave 634859 max 634859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634859 Ave neighs/atom = 317.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257753117356, Press = 1.06970787753533 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 273.63446 -11923.611 0 -11852.907 2196.6353 48470.87 58000 278.52419 -11925.686 0 -11853.718 -2887.8569 48541.899 Loop time of 7.4208 on 1 procs for 1000 steps with 2000 atoms Performance: 11.643 ns/day, 2.061 hours/ns, 134.756 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3094 | 7.3094 | 7.3094 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032479 | 0.032479 | 0.032479 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06655 | 0.06655 | 0.06655 | 0.0 | 0.90 Other | | 0.01232 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8874 ave 8874 max 8874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635465 ave 635465 max 635465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635465 Ave neighs/atom = 317.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254176106058, Press = 1.06217872026457 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 278.52419 -11925.686 0 -11853.718 -2887.8569 48541.899 59000 275.25133 -11922.695 0 -11851.572 1216.8389 48486.646 Loop time of 7.36003 on 1 procs for 1000 steps with 2000 atoms Performance: 11.739 ns/day, 2.044 hours/ns, 135.869 timesteps/s 96.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2513 | 7.2513 | 7.2513 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031258 | 0.031258 | 0.031258 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064468 | 0.064468 | 0.064468 | 0.0 | 0.88 Other | | 0.013 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634273 ave 634273 max 634273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634273 Ave neighs/atom = 317.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.256080616465, Press = 0.460667664513312 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 275.25133 -11922.695 0 -11851.572 1216.8389 48486.646 60000 272.96634 -11923.523 0 -11852.991 152.98114 48500.144 Loop time of 7.29299 on 1 procs for 1000 steps with 2000 atoms Performance: 11.847 ns/day, 2.026 hours/ns, 137.118 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1819 | 7.1819 | 7.1819 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032161 | 0.032161 | 0.032161 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.066731 | 0.066731 | 0.066731 | 0.0 | 0.92 Other | | 0.01219 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8879 ave 8879 max 8879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635680 ave 635680 max 635680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635680 Ave neighs/atom = 317.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308127152008, Press = 1.1943772557391 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 272.96634 -11923.523 0 -11852.991 152.98114 48500.144 61000 275.55461 -11922.313 0 -11851.113 -1653.944 48533.249 Loop time of 7.32928 on 1 procs for 1000 steps with 2000 atoms Performance: 11.788 ns/day, 2.036 hours/ns, 136.439 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2178 | 7.2178 | 7.2178 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032224 | 0.032224 | 0.032224 | 0.0 | 0.44 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.067068 | 0.067068 | 0.067068 | 0.0 | 0.92 Other | | 0.01216 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635675 ave 635675 max 635675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635675 Ave neighs/atom = 317.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.309652498462, Press = 0.253403237424982 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 275.55461 -11922.313 0 -11851.113 -1653.944 48533.249 62000 260.97095 -11924.787 0 -11857.354 1480.4649 48477.305 Loop time of 7.26808 on 1 procs for 1000 steps with 2000 atoms Performance: 11.888 ns/day, 2.019 hours/ns, 137.588 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1575 | 7.1575 | 7.1575 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032045 | 0.032045 | 0.032045 | 0.0 | 0.44 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.066315 | 0.066315 | 0.066315 | 0.0 | 0.91 Other | | 0.01219 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8891 ave 8891 max 8891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634286 ave 634286 max 634286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634286 Ave neighs/atom = 317.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.294151342619, Press = 0.640391305817668 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 260.97095 -11924.787 0 -11857.354 1480.4649 48477.305 63000 274.94471 -11923.173 0 -11852.13 -2024.0393 48535.448 Loop time of 7.46581 on 1 procs for 1000 steps with 2000 atoms Performance: 11.573 ns/day, 2.074 hours/ns, 133.944 timesteps/s 95.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3465 | 7.3465 | 7.3465 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03199 | 0.03199 | 0.03199 | 0.0 | 0.43 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.075283 | 0.075283 | 0.075283 | 0.0 | 1.01 Other | | 0.01206 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635796 ave 635796 max 635796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635796 Ave neighs/atom = 317.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.259631804537, Press = 0.496812181749638 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 274.94471 -11923.173 0 -11852.13 -2024.0393 48535.448 64000 271.02751 -11924.279 0 -11854.247 2375.6225 48464.675 Loop time of 6.76913 on 1 procs for 1000 steps with 2000 atoms Performance: 12.764 ns/day, 1.880 hours/ns, 147.729 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6681 | 6.6681 | 6.6681 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02916 | 0.02916 | 0.02916 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.060057 | 0.060057 | 0.060057 | 0.0 | 0.89 Other | | 0.01182 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8880 ave 8880 max 8880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634526 ave 634526 max 634526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634526 Ave neighs/atom = 317.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.230781317746, Press = 0.868593422077986 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 271.02751 -11924.279 0 -11854.247 2375.6225 48464.675 65000 277.47232 -11922.889 0 -11851.192 -3722.6369 48562.838 Loop time of 6.56388 on 1 procs for 1000 steps with 2000 atoms Performance: 13.163 ns/day, 1.823 hours/ns, 152.349 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.466 | 6.466 | 6.466 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028131 | 0.028131 | 0.028131 | 0.0 | 0.43 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.057635 | 0.057635 | 0.057635 | 0.0 | 0.88 Other | | 0.01213 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8876 ave 8876 max 8876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635779 ave 635779 max 635779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635779 Ave neighs/atom = 317.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.240544776714, Press = 0.651333197755901 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 277.47232 -11922.889 0 -11851.192 -3722.6369 48562.838 66000 277.16252 -11922.738 0 -11851.122 1450.383 48486.296 Loop time of 8.16269 on 1 procs for 1000 steps with 2000 atoms Performance: 10.585 ns/day, 2.267 hours/ns, 122.509 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0574 | 8.0574 | 8.0574 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030405 | 0.030405 | 0.030405 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.062634 | 0.062634 | 0.062634 | 0.0 | 0.77 Other | | 0.01228 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634297 ave 634297 max 634297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634297 Ave neighs/atom = 317.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254971633572, Press = 0.746439016243686 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 277.16252 -11922.738 0 -11851.122 1450.383 48486.296 67000 266.18244 -11922.426 0 -11853.647 -1376.1456 48527.923 Loop time of 9.09085 on 1 procs for 1000 steps with 2000 atoms Performance: 9.504 ns/day, 2.525 hours/ns, 110.001 timesteps/s 76.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9337 | 8.9337 | 8.9337 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066242 | 0.066242 | 0.066242 | 0.0 | 0.73 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.062733 | 0.062733 | 0.062733 | 0.0 | 0.69 Other | | 0.02817 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8867 ave 8867 max 8867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635612 ave 635612 max 635612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635612 Ave neighs/atom = 317.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.288630738598, Press = 0.770541167731928 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 266.18244 -11922.426 0 -11853.647 -1376.1456 48527.923 68000 268.62009 -11921.031 0 -11851.622 1026.8577 48494.712 Loop time of 8.45559 on 1 procs for 1000 steps with 2000 atoms Performance: 10.218 ns/day, 2.349 hours/ns, 118.265 timesteps/s 87.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3423 | 8.3423 | 8.3423 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03266 | 0.03266 | 0.03266 | 0.0 | 0.39 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.068116 | 0.068116 | 0.068116 | 0.0 | 0.81 Other | | 0.01245 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889 ave 8889 max 8889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634674 ave 634674 max 634674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634674 Ave neighs/atom = 317.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.262608708517, Press = 0.504625119870995 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 268.62009 -11921.031 0 -11851.622 1026.8577 48494.712 69000 270.00274 -11924.88 0 -11855.114 -1169.7463 48516.428 Loop time of 8.29571 on 1 procs for 1000 steps with 2000 atoms Performance: 10.415 ns/day, 2.304 hours/ns, 120.544 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1908 | 8.1908 | 8.1908 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03018 | 0.03018 | 0.03018 | 0.0 | 0.36 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.062479 | 0.062479 | 0.062479 | 0.0 | 0.75 Other | | 0.01226 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8901 ave 8901 max 8901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635528 ave 635528 max 635528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635528 Ave neighs/atom = 317.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.240699861215, Press = 0.529997108736242 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 270.00274 -11924.88 0 -11855.114 -1169.7463 48516.428 70000 278.41008 -11921.389 0 -11849.451 2006.6414 48478.642 Loop time of 7.7024 on 1 procs for 1000 steps with 2000 atoms Performance: 11.217 ns/day, 2.140 hours/ns, 129.830 timesteps/s 86.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5751 | 7.5751 | 7.5751 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028557 | 0.028557 | 0.028557 | 0.0 | 0.37 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.086707 | 0.086707 | 0.086707 | 0.0 | 1.13 Other | | 0.01199 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8894 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634923 ave 634923 max 634923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634923 Ave neighs/atom = 317.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.251930985379, Press = 0.612728825306923 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 278.41008 -11921.389 0 -11849.451 2006.6414 48478.642 71000 273.6463 -11923.799 0 -11853.091 -1346.6502 48523.166 Loop time of 7.95917 on 1 procs for 1000 steps with 2000 atoms Performance: 10.855 ns/day, 2.211 hours/ns, 125.641 timesteps/s 86.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8395 | 7.8395 | 7.8395 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045945 | 0.045945 | 0.045945 | 0.0 | 0.58 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.061317 | 0.061317 | 0.061317 | 0.0 | 0.77 Other | | 0.01235 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635407 ave 635407 max 635407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635407 Ave neighs/atom = 317.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.270473107667, Press = 0.933001386406337 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 273.6463 -11923.799 0 -11853.091 -1346.6502 48523.166 72000 268.08182 -11922.613 0 -11853.343 688.37523 48495.523 Loop time of 9.16476 on 1 procs for 1000 steps with 2000 atoms Performance: 9.427 ns/day, 2.546 hours/ns, 109.114 timesteps/s 79.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0491 | 9.0491 | 9.0491 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036072 | 0.036072 | 0.036072 | 0.0 | 0.39 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.066986 | 0.066986 | 0.066986 | 0.0 | 0.73 Other | | 0.01258 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8866 ave 8866 max 8866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634669 ave 634669 max 634669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634669 Ave neighs/atom = 317.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.275597708338, Press = 0.352711142752211 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 268.08182 -11922.613 0 -11853.343 688.37523 48495.523 73000 279.0815 -11922.841 0 -11850.729 171.88015 48502.742 Loop time of 9.19509 on 1 procs for 1000 steps with 2000 atoms Performance: 9.396 ns/day, 2.554 hours/ns, 108.754 timesteps/s 82.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0407 | 9.0407 | 9.0407 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034028 | 0.034028 | 0.034028 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.098948 | 0.098948 | 0.098948 | 0.0 | 1.08 Other | | 0.02145 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8895 ave 8895 max 8895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635207 ave 635207 max 635207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635207 Ave neighs/atom = 317.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.294160437563, Press = 0.905493550523901 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 279.0815 -11922.841 0 -11850.729 171.88015 48502.742 74000 277.35347 -11924.259 0 -11852.594 -1961.7933 48530.063 Loop time of 8.09519 on 1 procs for 1000 steps with 2000 atoms Performance: 10.673 ns/day, 2.249 hours/ns, 123.530 timesteps/s 87.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9783 | 7.9783 | 7.9783 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03109 | 0.03109 | 0.03109 | 0.0 | 0.38 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.073771 | 0.073771 | 0.073771 | 0.0 | 0.91 Other | | 0.01203 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635585 ave 635585 max 635585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635585 Ave neighs/atom = 317.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.304382543887, Press = 0.351925361328561 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 277.35347 -11924.259 0 -11852.594 -1961.7933 48530.063 75000 276.02908 -11923.812 0 -11852.488 1622.2296 48477.995 Loop time of 9.6455 on 1 procs for 1000 steps with 2000 atoms Performance: 8.958 ns/day, 2.679 hours/ns, 103.675 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5154 | 9.5154 | 9.5154 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 0.32 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.071886 | 0.071886 | 0.071886 | 0.0 | 0.75 Other | | 0.02778 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634453 ave 634453 max 634453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634453 Ave neighs/atom = 317.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.339335067325, Press = 0.605661575260832 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 276.02908 -11923.812 0 -11852.488 1622.2296 48477.995 76000 278.82981 -11923.253 0 -11851.206 -389.66618 48509.448 Loop time of 7.46008 on 1 procs for 1000 steps with 2000 atoms Performance: 11.582 ns/day, 2.072 hours/ns, 134.047 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3519 | 7.3519 | 7.3519 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031127 | 0.031127 | 0.031127 | 0.0 | 0.42 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.06469 | 0.06469 | 0.06469 | 0.0 | 0.87 Other | | 0.01233 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8883 ave 8883 max 8883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635811 ave 635811 max 635811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635811 Ave neighs/atom = 317.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330021476682, Press = 0.642698514521146 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 278.82981 -11923.253 0 -11851.206 -389.66618 48509.448 77000 269.68665 -11924.437 0 -11854.752 -174.10249 48502.303 Loop time of 8.30884 on 1 procs for 1000 steps with 2000 atoms Performance: 10.399 ns/day, 2.308 hours/ns, 120.354 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1668 | 8.1668 | 8.1668 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040997 | 0.040997 | 0.040997 | 0.0 | 0.49 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.088443 | 0.088443 | 0.088443 | 0.0 | 1.06 Other | | 0.01256 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873 ave 8873 max 8873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635193 ave 635193 max 635193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635193 Ave neighs/atom = 317.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346868602667, Press = 0.364479133314998 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 269.68665 -11924.437 0 -11854.752 -174.10249 48502.303 78000 280.09532 -11923.153 0 -11850.778 -1398.3423 48525.161 Loop time of 9.95618 on 1 procs for 1000 steps with 2000 atoms Performance: 8.678 ns/day, 2.766 hours/ns, 100.440 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8299 | 9.8299 | 9.8299 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034379 | 0.034379 | 0.034379 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.079272 | 0.079272 | 0.079272 | 0.0 | 0.80 Other | | 0.01258 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8886 ave 8886 max 8886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635672 ave 635672 max 635672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635672 Ave neighs/atom = 317.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365049245903, Press = 0.539057838094386 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 280.09532 -11923.153 0 -11850.778 -1398.3423 48525.161 79000 276.65007 -11925.324 0 -11853.841 770.25877 48486.494 Loop time of 8.26508 on 1 procs for 1000 steps with 2000 atoms Performance: 10.454 ns/day, 2.296 hours/ns, 120.991 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1383 | 8.1383 | 8.1383 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040792 | 0.040792 | 0.040792 | 0.0 | 0.49 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.073979 | 0.073979 | 0.073979 | 0.0 | 0.90 Other | | 0.01204 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8883 ave 8883 max 8883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 634705 ave 634705 max 634705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634705 Ave neighs/atom = 317.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.349848600238, Press = 0.351139128289617 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 276.65007 -11925.324 0 -11853.841 770.25877 48486.494 80000 277.54506 -11924.71 0 -11852.995 564.5915 48492.425 Loop time of 8.4229 on 1 procs for 1000 steps with 2000 atoms Performance: 10.258 ns/day, 2.340 hours/ns, 118.724 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2923 | 8.2923 | 8.2923 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039702 | 0.039702 | 0.039702 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.078942 | 0.078942 | 0.078942 | 0.0 | 0.94 Other | | 0.01194 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635714 ave 635714 max 635714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635714 Ave neighs/atom = 317.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329497238242, Press = 0.890913668129435 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.838 | 5.838 | 5.838 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 277.54506 -11924.71 0 -11852.995 564.5915 48492.425 81000 264.23704 -11922.526 0 -11854.249 -1660.7423 48528.108 Loop time of 10.4674 on 1 procs for 1000 steps with 2000 atoms Performance: 8.254 ns/day, 2.908 hours/ns, 95.535 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.298 | 10.298 | 10.298 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060565 | 0.060565 | 0.060565 | 0.0 | 0.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.095821 | 0.095821 | 0.095821 | 0.0 | 0.92 Other | | 0.0126 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8890 ave 8890 max 8890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 635615 ave 635615 max 635615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635615 Ave neighs/atom = 317.808 Neighbor list builds = 0 Dangerous builds = 0 48502.9261622919 ALL DONE Total wall time: 0:11:37