LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93554 4.93554 4.93554 Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, bins = 8 8 8 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) = 7.083 | 7.083 | 7.083 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -8140.4403 0 -7988.9078 1346.2288 120227.91 1000 293.96575 -7970.4267 0 -7818.4724 238.77531 122192.29 Loop time of 532.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 147.910 hours/ns, 1.878 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.52 | 528.52 | 528.52 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96536 | 0.96536 | 0.96536 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.2078 | 2.2078 | 2.2078 | 0.0 | 0.41 Other | | 0.7842 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 977312 ave 977312 max 977312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977312 Ave neighs/atom = 244.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 293.96575 -7970.4267 0 -7818.4724 238.77531 122192.29 2000 279.74677 -7989.8745 0 -7845.2702 -204.3965 122105.95 Loop time of 543.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 150.942 hours/ns, 1.840 timesteps/s 38.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.82 | 538.82 | 538.82 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3448 | 1.3448 | 1.3448 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.6979 | 2.6979 | 2.6979 | 0.0 | 0.50 Other | | 0.5287 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972189 ave 972189 max 972189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972189 Ave neighs/atom = 243.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 279.74677 -7989.8745 0 -7845.2702 -204.3965 122105.95 3000 300.00598 -7984.535 0 -7829.4585 -283.66352 122213.42 Loop time of 638.598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.388 hours/ns, 1.566 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 636.25 | 636.25 | 636.25 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90463 | 0.90463 | 0.90463 | 0.0 | 0.14 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 3.2058 | 3.2058 | 3.2058 | 0.0 | 0.50 Other | | 0.6234 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973608 ave 973608 max 973608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973608 Ave neighs/atom = 243.402 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) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 281.83533 -7996.0162 0 -7850.3323 -42.945725 122004.65 4000 270.39126 -7994.9489 0 -7855.1806 -125.6674 122029.57 Loop time of 640.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.022 hours/ns, 1.560 timesteps/s 33.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 636.16 | 636.16 | 636.16 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0239 | 1.0239 | 1.0239 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 3.0126 | 3.0126 | 3.0126 | 0.0 | 0.47 Other | | 0.6837 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972782 ave 972782 max 972782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972782 Ave neighs/atom = 243.196 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) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 270.39126 -7994.9489 0 -7855.1806 -125.6674 122029.57 5000 279.49107 -7997.0385 0 -7852.5664 -271.81938 122061.53 Loop time of 628.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.533 hours/ns, 1.592 timesteps/s 33.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.2 | 623.2 | 623.2 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1858 | 1.1858 | 1.1858 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 3.4448 | 3.4448 | 3.4448 | 0.0 | 0.55 Other | | 0.484 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972876 ave 972876 max 972876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972876 Ave neighs/atom = 243.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.474445527456, Press = 30.9633357237272 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 279.49107 -7997.0385 0 -7852.5664 -271.81938 12219.87 6000 286.70547 -7986.0112 0 -7837.8099 538.76362 121937.09 Loop time of 609.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.358 hours/ns, 1.640 timesteps/s 34.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.19 | 604.19 | 604.19 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3048 | 1.3048 | 1.3048 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.8282 | 3.8282 | 3.8282 | 0.0 | 0.63 Other | | 0.3695 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972535 ave 972535 max 972535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972535 Ave neighs/atom = 243.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952305001821, Press = 20.4239931129012 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 286.70547 -7986.0112 0 -7837.8099 538.76362 121937.09 7000 288.35014 -7985.6474 0 -7836.596 111.21996 122067.55 Loop time of 579.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 160.880 hours/ns, 1.727 timesteps/s 36.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.86 | 574.86 | 574.86 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68776 | 0.68776 | 0.68776 | 0.0 | 0.12 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 2.9222 | 2.9222 | 2.9222 | 0.0 | 0.50 Other | | 0.6989 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973161 ave 973161 max 973161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973161 Ave neighs/atom = 243.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426953419762, Press = 1.5137283478817 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 288.35014 -7985.6474 0 -7836.596 111.21996 122067.55 8000 296.00581 -7986.7224 0 -7833.7136 453.86335 121971.4 Loop time of 638.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.473 hours/ns, 1.565 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 633.31 | 633.31 | 633.31 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89864 | 0.89864 | 0.89864 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 3.968 | 3.968 | 3.968 | 0.0 | 0.62 Other | | 0.7245 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972630 ave 972630 max 972630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972630 Ave neighs/atom = 243.157 Neighbor list builds = 0 Dangerous builds = 0 flag: TempTemp = 313.235796423727, Press = -3.35994220120793 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 317.93302 -7976.2821 0 -7811.939 1048.7342 121927.68 9000 310.71991 -7974.0629 0 -7813.4482 -435.3371 122375.88 Loop time of 656.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.321 hours/ns, 1.524 timesteps/s 32.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 650.96 | 650.96 | 650.96 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4542 | 1.4542 | 1.4542 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.431 | 3.431 | 3.431 | 0.0 | 0.52 Other | | 0.5126 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973032 ave 973032 max 973032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973032 Ave neighs/atom = 243.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875334871129, Press = -4.62847938762439 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 310.71991 -7974.0629 0 -7813.4482 -435.3371 122375.88 10000 311.90686 -7971.8603 0 -7810.6321 -211.46253 122332.04 Loop time of 606.325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.424 hours/ns, 1.649 timesteps/s 34.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 600.72 | 600.72 | 600.72 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6383 | 1.6383 | 1.6383 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 3.4116 | 3.4116 | 3.4116 | 0.0 | 0.56 Other | | 0.5518 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971084 ave 971084 max 971084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971084 Ave neighs/atom = 242.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.875402110062, Press = -0.15276293358632 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 311.90686 -7971.8603 0 -7810.6321 -211.46253 122332.04 11000 313.51307 -7975.0638 0 -7813.0053 203.08058 122184.32 Loop time of 585.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.607 hours/ns, 1.708 timesteps/s 36.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.11 | 581.11 | 581.11 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2823 | 1.2823 | 1.2823 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.5344 | 2.5344 | 2.5344 | 0.0 | 0.43 Other | | 0.4572 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972338 ave 972338 max 972338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972338 Ave neighs/atom = 243.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418136802221, Press = -0.146110404037613 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 276.61432 -7995.4452 0 -7852.4602 -854.08395 122244.48 12000 267.51572 -7994.5228 0 -7856.2409 -721.51702 122204.34 Loop time of 584.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.241 hours/ns, 1.712 timesteps/s 36.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 579.06 | 579.06 | 579.06 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2692 | 1.2692 | 1.2692 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.0363 | 3.0363 | 3.0363 | 0.0 | 0.52 Other | | 0.7065 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972040 ave 972040 max 972040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972040 Ave neighs/atom = 243.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418363478316, Press = -0.529088991136146 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 267.51572 -7994.5228 0 -7856.2409 -721.51702 122204.34 13000 272.68418 -7996.0188 0 -7855.0653 -84.643527 122010.44 Loop time of 581.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.498 hours/ns, 1.720 timesteps/s 36.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.34 | 577.34 | 577.34 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0864 | 1.0864 | 1.0864 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.1439 | 2.1439 | 2.1439 | 0.0 | 0.37 Other | | 0.8172 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972419 ave 972419 max 972419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972419 Ave neighs/atom = 243.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390814134577, Press = -0.431885668449291 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 272.68418 -7996.0188 0 -7855.0653 -84.643527 122010.44 14000 268.93543 -7995.8202 0 -7856.8045 -177.32918 122030.93 Loop time of 565.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.977 hours/ns, 1.770 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 561.39 | 561.39 | 561.39 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1442 | 1.1442 | 1.1442 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.1277 | 2.1277 | 2.1277 | 0.0 | 0.38 Other | | 0.4548 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972977 ave 972977 max 972977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972977 Ave neighs/atom = 243.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45247347966, Press = -0.667898886305597 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 268.93543 -7995.8202 0 -7856.8045 -177.32918 122030.93 15000 272.85919 -7994.1619 0 -7853.1179 217.67221 121938.1 Loop time of 507.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 141.011 hours/ns, 1.970 timesteps/s 42.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.29 | 503.29 | 503.29 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2512 | 1.2512 | 1.2512 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 2.5753 | 2.5753 | 2.5753 | 0.0 | 0.51 Other | | 0.5244 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973133 ave 973133 max 973133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973133 Ave neighs/atom = 243.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.338903130381, Press = 0.473191727104782 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 272.85919 -7994.1619 0 -7853.1179 217.67221 121938.1 16000 272.36382 -7996.7312 0 -7855.9433 132.02202 121937.81 Loop time of 512.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 142.346 hours/ns, 1.951 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.66 | 508.66 | 508.66 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.81611 | 0.81611 | 0.81611 | 0.0 | 0.16 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 2.3907 | 2.3907 | 2.3907 | 0.0 | 0.47 Other | | 0.5755 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973038 ave 973038 max 973038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973038 Ave neighs/atom = 243.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415357245355, Press = 0.815492389505251 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 272.36382 -7996.7312 0 -7855.9433 132.02202 121937.81 17000 273.71907 -7994.1225 0 -7852.634 6.4424739 121997.03 Loop time of 486.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 135.195 hours/ns, 2.055 timesteps/s 43.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.64 | 481.64 | 481.64 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0183 | 1.0183 | 1.0183 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 3.2153 | 3.2153 | 3.2153 | 0.0 | 0.66 Other | | 0.826 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973115 ave 973115 max 973115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973115 Ave neighs/atom = 243.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398074031105, Press = 1.24434997501402 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 273.71907 -7994.1225 0 -7852.634 6.4424739 121997.03 18000 273.67496 -7996.2339 0 -7854.7682 213.68019 121917.95 Loop time of 450.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.173 hours/ns, 2.219 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.76 | 447.76 | 447.76 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87659 | 0.87659 | 0.87659 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.7055 | 1.7055 | 1.7055 | 0.0 | 0.38 Other | | 0.276 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972775 ave 972775 max 972775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972775 Ave neighs/atom = 243.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434941448855, Press = 1.05856596271507 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 273.67496 -7996.2339 0 -7854.7682 213.68019 121917.95 19000 274.72655 -7993.2352 0 -7851.2259 42.799671 122003.24 Loop time of 448.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.704 hours/ns, 2.228 timesteps/s 47.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445 | 445 | 445 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57372 | 0.57372 | 0.57372 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.7494 | 2.7494 | 2.7494 | 0.0 | 0.61 Other | | 0.6108 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973219 ave 973219 max 973219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973219 Ave neighs/atom = 243.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385238395253, Press = 0.43326070636832 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 274.72655 -7993.2352 0 -7851.2259 42.799671 122003.24 20000 271.8961 -7998.3856 0 -7857.8394 -193.53186 122015.21 Loop time of 417.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.919 hours/ns, 2.396 timesteps/s 50.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.29 | 414.29 | 414.29 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.62706 | 0.62706 | 0.62706 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.7738 | 1.7738 | 1.7738 | 0.0 | 0.43 Other | | 0.6139 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972801 ave 972801 max 972801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972801 Ave neighs/atom = 243.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.394383597549, Press = 1.34533150827723 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 271.8961 -7998.3856 0 -7857.8394 -193.53186 122015.21 21000 269.07128 -7995.5339 0 -7856.4479 -562.82512 122147.02 Loop time of 448.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.448 hours/ns, 2.232 timesteps/s 47.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.58 | 443.58 | 443.58 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.325 | 1.325 | 1.325 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 2.5474 | 2.5474 | 2.5474 | 0.0 | 0.57 Other | | 0.5602 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973178 ave 973178 max 973178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973178 Ave neighs/atom = 243.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484954386042, Press = 1.03355760474566 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 269.07128 -7995.5339 0 -7856.4479 -562.82512 122147.02 22000 274.13331 -7995.2024 0 -7853.4998 -231.85973 122058.92 Loop time of 537.417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.161 ns/day, 149.283 hours/ns, 1.861 timesteps/s 39.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.27 | 533.27 | 533.27 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1157 | 1.1157 | 1.1157 | 0.0 | 0.21 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.4217 | 2.4217 | 2.4217 | 0.0 | 0.45 Other | | 0.613 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972685 ave 972685 max 972685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972685 Ave neighs/atom = 243.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443356774889, Press = 0.319694508049174 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 274.13331 -7995.2024 0 -7853.4998 -231.85973 122058.92 23000 272.66649 -7994.8685 0 -7853.9241 -301.65844 122079.65 Loop time of 534.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.379 hours/ns, 1.872 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.82 | 529.82 | 529.82 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1351 | 1.1351 | 1.1351 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.2885 | 2.2885 | 2.2885 | 0.0 | 0.43 Other | | 0.9226 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972860 ave 972860 max 972860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972860 Ave neighs/atom = 243.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382966208169, Press = 0.336251311371537 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 272.66649 -7994.8685 0 -7853.9241 -301.65844 122079.65 24000 276.75562 -7995.6378 0 -7852.5797 -1350.1447 122385.12 Loop time of 498.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.581 hours/ns, 2.004 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.06 | 495.06 | 495.06 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.132 | 1.132 | 1.132 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.5095 | 2.5095 | 2.5095 | 0.0 | 0.50 Other | | 0.1895 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972891 ave 972891 max 972891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972891 Ave neighs/atom = 243.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419099984345, Press = -0.187874947405227 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 276.75562 -7995.6378 0 -7852.5797 -1350.1447 122385.12 25000 276.41204 -7997.0252 0 -7854.1447 -457.17956 122110.73 Loop time of 475.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 132.221 hours/ns, 2.101 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.18 | 472.18 | 472.18 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.86219 | 0.86219 | 0.86219 | 0.0 | 0.18 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 2.4524 | 2.4524 | 2.4524 | 0.0 | 0.52 Other | | 0.5002 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971523 ave 971523 max 971523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971523 Ave neighs/atom = 242.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43321022921, Press = -0.0476235457088437 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 276.41204 -7997.0252 0 -7854.1447 -457.17956 122110.73 26000 269.71675 -7994.2107 0 -7854.791 -55.480965 122012 Loop time of 471.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 130.835 hours/ns, 2.123 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.1 | 467.1 | 467.1 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.71508 | 0.71508 | 0.71508 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.6762 | 2.6762 | 2.6762 | 0.0 | 0.57 Other | | 0.5199 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972344 ave 972344 max 972344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972344 Ave neighs/atom = 243.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.436354940888, Press = 0.0438491400015645 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 269.71675 -7994.2107 0 -7854.791 -55.480965 122012 27000 270.32425 -7996.2723 0 -7856.5386 -252.99402 122046.96 Loop time of 485.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.178 ns/day, 134.901 hours/ns, 2.059 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.07 | 482.07 | 482.07 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.87844 | 0.87844 | 0.87844 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 2.1365 | 2.1365 | 2.1365 | 0.0 | 0.44 Other | | 0.5644 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972839 ave 972839 max 972839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972839 Ave neighs/atom = 243.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450492287838, Press = 0.104762888986028 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 270.32425 -7996.2723 0 -7856.5386 -252.99402 122046.96 28000 271.31445 -7993.1584 0 -7852.9129 -618.25378 122190.74 Loop time of 467.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.727 hours/ns, 2.141 timesteps/s 45.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.04 | 463.04 | 463.04 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0947 | 1.0947 | 1.0947 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 2.5338 | 2.5338 | 2.5338 | 0.0 | 0.54 Other | | 0.3483 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972843 ave 972843 max 972843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972843 Ave neighs/atom = 243.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.451227543569, Press = -0.114784993984682 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 271.31445 -7993.1584 0 -7852.9129 -618.25378 122190.74 29000 271.42464 -8000.9609 0 -7860.6584 -865.07736 122185.3 Loop time of 476.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.181 ns/day, 132.332 hours/ns, 2.099 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.58 | 472.58 | 472.58 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56581 | 0.56581 | 0.56581 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 2.7252 | 2.7252 | 2.7252 | 0.0 | 0.57 Other | | 0.5275 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972287 ave 972287 max 972287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972287 Ave neighs/atom = 243.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.373743221032, Press = -0.400399683911627 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 271.42464 -8000.9609 0 -7860.6584 -865.07736 122185.3 30000 274.57034 -7992.3343 0 -7850.4058 -389.70539 122137.96 Loop time of 479.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.263 hours/ns, 2.084 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 476.24 | 476.24 | 476.24 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74363 | 0.74363 | 0.74363 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 2.3547 | 2.3547 | 2.3547 | 0.0 | 0.49 Other | | 0.4094 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972042 ave 972042 max 972042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972042 Ave neighs/atom = 243.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363261230293, Press = -0.212435914239345 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 274.57034 -7992.3343 0 -7850.4058 -389.70539 122137.96 31000 269.60748 -7993.7357 0 -7854.3725 -144.24179 122043.1 Loop time of 472.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.295 hours/ns, 2.116 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 468.67 | 468.67 | 468.67 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.90335 | 0.90335 | 0.90335 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.7331 | 2.7331 | 2.7331 | 0.0 | 0.58 Other | | 0.3579 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972391 ave 972391 max 972391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972391 Ave neighs/atom = 243.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43269768734, Press = -0.18516820847911 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 269.60748 -7993.7357 0 -7854.3725 -144.24179 122043.1 32000 275.9491 -7996.6779 0 -7854.0367 -110.0485 122011.71 Loop time of 475.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 132.075 hours/ns, 2.103 timesteps/s 44.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.22 | 471.22 | 471.22 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.96875 | 0.96875 | 0.96875 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.7273 | 2.7273 | 2.7273 | 0.0 | 0.57 Other | | 0.5569 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972378 ave 972378 max 972378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972378 Ave neighs/atom = 243.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417525479626, Press = -0.310151979523571 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 275.9491 -7996.6779 0 -7854.0367 -110.0485 122011.71 33000 265.99425 -7992.8844 0 -7855.389 -38.069718 122016.41 Loop time of 467.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.759 hours/ns, 2.141 timesteps/s 45.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.44 | 463.44 | 463.44 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72271 | 0.72271 | 0.72271 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.5093 | 2.5093 | 2.5093 | 0.0 | 0.54 Other | | 0.4622 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972789 ave 972789 max 972789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972789 Ave neighs/atom = 243.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384848883213, Press = -0.621140283230336 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 265.99425 -7992.8844 0 -7855.389 -38.069718 122016.41 34000 269.63153 -8001.0713 0 -7861.6958 89.427866 121902.25 Loop time of 454.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.324 hours/ns, 2.199 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.64 | 451.64 | 451.64 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6019 | 0.6019 | 0.6019 | 0.0 | 0.13 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 1.8653 | 1.8653 | 1.8653 | 0.0 | 0.41 Other | | 0.6543 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 972963 ave 972963 max 972963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972963 Ave neighs/atom = 243.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347457676796, Press = -0.418983128154906 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 269.63153 -8001.0713 0 -7861.6958 89.427866 121902.25 35000 274.11808 -7994.5525 0 -7852.8577 204.79165 121938.62 Loop time of 457.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.002 hours/ns, 2.187 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.97 | 453.97 | 453.97 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.74537 | 0.74537 | 0.74537 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.9809 | 1.9809 | 1.9809 | 0.0 | 0.43 Other | | 0.512 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973271 ave 973271 max 973271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973271 Ave neighs/atom = 243.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305029849317, Press = -0.257257246966588 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 274.11808 -7994.5525 0 -7852.8577 204.79165 121938.62 36000 274.01535 -7997.6836 0 -7856.0419 43.321633 121953.77 Loop time of 455.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.467 hours/ns, 2.196 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 451.9 | 451.9 | 451.9 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99798 | 0.99798 | 0.99798 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.942 | 1.942 | 1.942 | 0.0 | 0.43 Other | | 0.4463 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973127 ave 973127 max 973127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973127 Ave neighs/atom = 243.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.287399630121, Press = -0.403989232300258 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 274.01535 -7997.6836 0 -7856.0419 43.321633 121953.77 37000 271.38532 -7996.035 0 -7855.7529 180.40836 121928.76 Loop time of 453.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.043 hours/ns, 2.204 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 450.17 | 450.17 | 450.17 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51678 | 0.51678 | 0.51678 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.4734 | 2.4734 | 2.4734 | 0.0 | 0.55 Other | | 0.594 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973245 ave 973245 max 973245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973245 Ave neighs/atom = 243.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.292000521459, Press = -0.416569297870618 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 271.38532 -7996.035 0 -7855.7529 180.40836 121928.76 38000 280.09802 -7994.2886 0 -7849.5027 250.12891 121935.64 Loop time of 429.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.343 hours/ns, 2.328 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.24 | 427.24 | 427.24 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57762 | 0.57762 | 0.57762 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.6334 | 1.6334 | 1.6334 | 0.0 | 0.38 Other | | 0.189 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973585 ave 973585 max 973585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973585 Ave neighs/atom = 243.396 Neighbor list builds = 0 Dangerous builds = 0 121985.882857635 ALL DONE Total wall time: 5:29:14