LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 0 0) to (36.1315 36.1315 36.1315) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 7 7 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) = 7.081 | 7.081 | 7.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -13979.06 0 -13837.866 3197.2821 47169.068 1000 276.80365 -13830.669 0 -13687.586 -1005.1818 47623.575 Loop time of 1074.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.080 ns/day, 298.348 hours/ns, 0.931 timesteps/s 24.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1064.6 | 1064.6 | 1064.6 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0614 | 2.0614 | 2.0614 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 6.2756 | 6.2756 | 6.2756 | 0.0 | 0.58 Other | | 1.1 | | | 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: 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) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 276.80365 -13830.669 0 -13687.586 -1005.1818 47623.575 2000 274.52107 -13838.043 0 -13696.14 -321.30273 47579.094 Loop time of 1111.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.078 ns/day, 308.742 hours/ns, 0.900 timesteps/s 24.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1103.7 | 1103.7 | 1103.7 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5832 | 1.5832 | 1.5832 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 5.201 | 5.201 | 5.201 | 0.0 | 0.47 Other | | 1.016 | | | 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: 996850 ave 996850 max 996850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996850 Ave neighs/atom = 249.213 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) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 274.52107 -13838.043 0 -13696.14 -321.30273 47579.094 3000 278.29532 -13838.373 0 -13694.519 794.17973 47542.062 Loop time of 1069.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 297.097 hours/ns, 0.935 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task ting breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1076.7 | 1076.7 | 1076.7 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2905 | 1.2905 | 1.2905 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 4.6352 | 4.6352 | 4.6352 | 0.0 | 0.43 Other | | 1.092 | | | 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: 997497 ave 997497 max 997497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997497 Ave neighs/atom = 249.374 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) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 337.70187 -13805.521 0 -13630.959 -410.76543 47683.801 4000 335.1967 -13803.383 0 -13630.116 -779.33931 47699.786 Loop time of 1071.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 297.527 hours/ns, 0.934 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1063.7 | 1063.7 | 1063.7 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.99654 | 0.99654 | 0.99654 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 5.4491 | 5.4491 | 5.4491 | 0.0 | 0.51 Other | | 0.9744 | | | 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: 997532 ave 997532 max 997532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997532 Ave neighs/atom = 249.383 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) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 335.1967 -13803.383 0 -13630.116 -779.33931 47699.786 5000 327.69442 -13804.039 0 -13634.65 -462.86683 47683.984 Loop time of 1071.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 297.573 hours/ns, 0.933 timesteps/s 24.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1063.3 | 1063.3 | 1063.3 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6745 | 1.6745 | 1.6745 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 5.1405 | 5.1405 | 5.1405 | 0.0 | 0.48 Other | | 1.133 | | | 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: 997042 ave 997042 max 997042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997042 Ave neighs/atom = 249.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.140339791523, Press = -761.503808491262 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 327.69442 -13804.039 0 -13634.65 -462.86683 47683.984 6000 337.4208 -13801.664 0 -13627.248 454.12834 47660.261 Loop time of 1068.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.081 ns/day, 296.747 hours/ns, 0.936 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1060.8 | 1060.8 | 1060.8 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92598 | 0.92598 | 0.92598 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 5.3589 | 5.3589 | 5.3589 | 0.0 | 0.50 Other | | 1.234 | | | 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: 997627 ave 997627 max 997627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997627 Ave neighs/atom = 249.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.552139693554, Press = -97.0981968453924 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 337.4208 -13801.664 0 -13627.248 454.12834 47660.261 7000 330.93551 -13806.055 0 -13634.991 1664.1629 47605.42 Loop time of 1044.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.083 ns/day, 290.041 hours/ns, 0.958 timesteps/s 24.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1038.1 | 1038.1 | 1038.1 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1697 | 1.1697 | 1.1697 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 4.1256 | 4.1256 | 4.1256 | 0.0 | 0.40 Other | | 0.7039 | | | 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: 998425 ave 998425 max 998425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998425 Ave neighs/atom = 249.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899028437179, Press = -34.8571041134474 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 330.93551 -13806.055 0 -13634.991 1664.1629 47605.42 8000 338.89255 -13805.005 0 -13629.828 806.79165 47641.279 Loop time of 1027.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.084 ns/day, 285.537 hours/ns, 0.973 timesteps/s 24.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1021.3 | 1021.3 | 1021.3 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5704 | 1.5704 | 1.5704 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.8313 | 3.8313 | 3.8313 | 0.0 | 0.37 Other | | 1.214 | | | 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: 999132 ave 999132 max 999132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999132 Ave neighs/atom = 249.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012331802864, Press = -8.26163814673345 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 338.89255 -13805.005 0 -13629.828 806.79165 47641.279 9000 330.37419 -13807.843 0 -13637.069 343.90574 47647.587 Loop time of 971.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.089 ns/day, 269.866 hours/ns, 1.029 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 964.95 | 964.95 | 964.95 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5175 | 1.5175 | 1.5175 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.7432 | 4.7432 | 4.7432 | 0.0 | 0.49 Other | | 0.3059 | | | 0.03 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: 997848 ave 997848 max 997848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997848 Ave neighs/atom = 249.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024195937375, Press = -3.71590325670403 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 330.37419 -13807.843 0 -13637.069 343.90574 47647.587 10000 334.66957 -13804.848 0 -13631.854 -412.695 47683.168 Loop time of 988.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.087 ns/day, 274.528 hours/ns, 1.012 timesteps/s 25.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 981.01 | 981.01 | 981.01 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2184 | 1.2184 | 1.2184 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.8996 | 4.8996 | 4.8996 | 0.0 | 0.50 Other | | 1.173 | | | 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: 998271 ave 998271 max 998271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998271 Ave neighs/atom = 249.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.176591941987, Press = -2.76365492129303 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 334.66957 -13804.848 0 -13631.854 -412.695 47683.168 11000 332.9939 -13803.809 0 -13631.681 -1307.0377 47716.289 Loop time of 998.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.087 ns/day, 277.282 hours/ns, 1.002 timesteps/s 25.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 991.3 | 991.3 | 991.3 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3378 | 2.3378 | 2.3378 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.7579 | 3.7579 | 3.7579 | 0.0 | 0.38 Other | | 0.8222 | | | 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: 997702 ave 997702 max 997702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997702 Ave neighs/atom = 249.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397105633431, Press = -4.72821125112139 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 332.9939 -13803.809 0 -13631.681 -1307.0377 47716.289 12000 329.17964 -13802.361 0 -13632.204 -1546.4567 47726.562 Loop time of 993.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.087 ns/day, 275.937 hours/ns, 1.007 timesteps/s 25.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 986.82 | 986.82 | 986.82 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3534 | 1.3534 | 1.3534 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.2262 | 4.2262 | 4.2262 | 0.0 | 0.43 Other | | 0.9715 | | | 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: 997630 ave 997630 max 997630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997630 Ave neighs/atom = 249.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625120124301, Press = -8.85545651634181 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 329.17964 -13802.361 0 -13632.204 -1546.4567 47726.562 13000 332.90092 -13800.98 0 -13628.9 -728.64427 47702.449 Loop time of 913.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.095 ns/day, 253.658 hours/ns, 1.095 timesteps/s 27.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 907.26 | 907.26 | 907.26 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0355 | 1.0355 | 1.0355 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 3.7041 | 3.7041 | 3.7041 | 0.0 | 0.41 Other | | 1.175 | | | 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: 996804 ave 996804 max 996804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996804 Ave neighs/atom = 249.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.649325944509, Press = -12.0296385142844 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 332.90092 -13800.98 0 -13628.9 -728.64427 47702.449 14000 326.57473 -13804.14 0 -13635.33 893.30852 47634.525 Loop time of 907.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.095 ns/day, 252.192 hours/ns, 1.101 timesteps/s 27.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 901.25 | 901.25 | 901.25 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4355 | 1.4355 | 1.4355 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 4.2632 | 4.2632 | 4.2632 | 0.0 | 0.47 Other | | 0.9423 | | | 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: 997447 ave 997447 max 997447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997447 Ave neighs/atom = 249.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.803195528047, Press = -9.73090063720739 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 326.57473 -13804.14 0 -13635.33 893.30852 47634.525 15000 334.60578 -13804.277 0 -13631.315 965.50866 47635.085 Loop time of 910.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.095 ns/day, 252.926 hours/ns, 1.098 timesteps/s 27.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 904.21 | 904.21 | 904.21 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3447 | 1.3447 | 1.3447 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.5014 | 3.5014 | 3.5014 | 0.0 | 0.38 Other | | 1.48 | | | 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: 998830 ave 998830 max 998830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998830 Ave neighs/atom = 249.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.711948499765, Press = -4.48833445194505 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 334.60578 -13804.277 0 -13631.315 965.50866 47635.085 16000 333.56788 -13804.079 0 -13631.654 790.2113 47640.526 Loop time of 863.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.100 ns/day, 239.766 hours/ns, 1.159 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 855.16 | 855.16 | 855.16 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0542 | 2.0542 | 2.0542 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 3.3177 | 3.3177 | 3.3177 | 0.0 | 0.38 Other | | 2.628 | | | 0.30 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: 999315 ave 999315 max 999315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999315 Ave neighs/atom = 249.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.452700806057, Press = -1.48313269296754 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 333.56788 -13804.079 0 -13631.654 790.2113 47640.526 17000 328.01274 -13805.92 0 -13636.366 230.9 Loop time of 847.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.102 ns/day, 235.463 hours/ns, 1.180 timesteps/s 29.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 842.39 | 842.39 | 842.39 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.84014 | 0.84014 | 0.84014 | 0.0 | 0.10 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 3.7384 | 3.7384 | 3.7384 | 0.0 | 0.44 Other | | 0.6964 | | | 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: 996815 ave 996815 max 996815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996815 Ave neighs/atom = 249.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.692620167123, Press = 1.47550153081948 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 289.99449 -13824.612 0 -13674.711 173.95462 47599.939 18000 285.36193 -13826.221 0 -13678.714 -170.33611 47605.916 Loop time of 823.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.105 ns/day, 228.626 hours/ns, 1.215 timesteps/s 30.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 816.37 | 816.37 | 816.37 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1291 | 1.1291 | 1.1291 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 5.0239 | 5.0239 | 5.0239 | 0.0 | 0.61 Other | | 0.5293 | | | 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: 997498 ave 997498 max 997498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997498 Ave neighs/atom = 249.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.660015202474, Press = 3.58154845405939 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 285.36193 -13826.221 0 -13678.714 -170.33611 47605.916 19000 293.07306 -13823.673 0 -13672.18 198.31576 47602.016 Loop time of 773.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 214.993 hours/ns, 1.292 timesteps/s 32.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 768.63 | 768.63 | 768.63 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0644 | 1.0644 | 1.0644 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 3.7695 | 3.7695 | 3.7695 | 0.0 | 0.49 Other | | 0.5081 | | | 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: 997042 ave 997042 max 997042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997042 Ave neighs/atom = 249.261 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.607613900455, Press = 0.930604602498278 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 293.07306 -13823.673 0 -13672.18 198.31576 47602.016 20000 293.6198 -13824.887 0 -13673.112 21.275284 47605.724 Loop time of 754.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 209.505 hours/ns, 1.326 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 | 748.98 | 748.98 | 748.98 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3382 | 1.3382 | 1.3382 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.9616 | 2.9616 | 2.9616 | 0.0 | 0.39 Other | | 0.944 | | | 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: 997855 ave 997855 max 997855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997855 Ave neighs/atom = 249.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.619349220372, Press = 5.36999662730265 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 293.6198 -13824.887 0 -13673.112 21.275284 47605.724 21000 296.88063 -13826.339 0 -13672.878 -769.53566 47631.178 Loop time of 697.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 193.627 hours/ns, 1.435 timesteps/s 36.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 692.21 | 692.21 | 692.21 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2833 | 1.2833 | 1.2833 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.9179 | 2.9179 | 2.9179 | 0.0 | 0.42 Other | | 0.6428 | | | 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: 998084 ave 998084 max 998084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998084 Ave neighs/atom = 249.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764633274789, Press = -2.83201625109612 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 296.88063 -13826.339 0 -13672.878 -769.53566 47631.178 22000 298.38257 -13828.945 0 -13674.708 688.29084 47573.88 Loop time of 649.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.525 hours/ns, 1.539 timesteps/s 38.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 645.83 | 645.83 | 645.83 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92271 | 0.92271 | 0.92271 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.7459 | 2.7459 | 2.7459 | 0.0 | 0.42 Other | | 0.3884 | | | 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: 997031 ave 997031 max 997031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997031 Ave neighs/atom = 249.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791312659447, Press = 4.74738498258067 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 298.38257 -13828.945 0 -13674.708 688.29084 47573.88 23000 296.05254 -13822.198 0 -13669.165 -805.75591 47640.926 Loop time of 662.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 183.910 hours/ns, 1.510 timesteps/s 37.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 657.88 | 657.88 | 657.88 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1978 | 1.1978 | 1.1978 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.5543 | 2.5543 | 2.5543 | 0.0 | 0.39 Other | | 0.4468 | | | 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: 997837 ave 997837 max 997837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997837 Ave neighs/atom = 249.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924978694242, Press = 0.259645571967378 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 296.05254 -13822.198 0 -13669.165 -805.75591 47640.926 24000 295.21881 -13826.982 0 -13674.38 1010.9143 47565.828 Loop time of 661.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.831 hours/ns, 1.511 timesteps/s 37.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 656.93 | 656.93 | 656.93 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.89052 | 0.89052 | 0.89052 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 3.4615 | 3.4615 | 3.4615 | 0.0 | 0.52 Other | | 0.504 | | | 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: 997040 ave 997040 max 997040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997040 Ave neighs/atom = 249.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95249977512, Press = 3.04447989700775 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 295.21881 -13826.982 0 -13674.38 1010.9143 47565.828 25000 288.99687 -13827.158 0 -13677.772 -1372.0783 47648.403 Loop time of 683.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 189.917 hours/ns, 1.463 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 | 679.19 | 679.19 | 679.19 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.68116 | 0.68116 | 0.68116 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 3.2563 | 3.2563 | 3.2563 | 0.0 | 0.48 Other | | 0.5733 | | | 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: 998628 ave 998628 max 998628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998628 Ave neighs/atom = 249.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.978771129713, Press = 1.08993483552735 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 288.99687 -13827.158 0 -13677.772 -1372.0783 47648.403 26000 298.61526 -13828.451 0 -13674.093 2348.721 47517.37 Loop time of 630.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.155 hours/ns, 1.586 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 | 626.13 | 626.13 | 626.13 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0753 | 1.0753 | 1.0753 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 2.5756 | 2.5756 | 2.5756 | 0.0 | 0.41 Other | | 0.7796 | | | 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: 996994 ave 996994 max 996994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996994 Ave neighs/atom = 249.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.970970818974, Press = 1.56467635321995 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 298.61526 -13828.451 0 -13674.093 2348.721 47517.37 27000 290.07476 -13823.464 0 -13673.521 -2853.3278 47710.465 Loop time of 626.454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.015 hours/ns, 1.596 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 622.24 | 622.24 | 622.24 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.01 | 1.01 | 1.01 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.833 | 2.833 | 2.833 | 0.0 | 0.45 Other | | 0.3707 | | | 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: 999242 ave 999242 max 999242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999242 Ave neighs/atom = 249.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981435387503, Press = 3.28916784944755 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 290.07476 -13823.464 0 -13673.521 -2853.3278 47710.465 28000 286.37124 -13827.692 0 -13679.663 1140.5091 47557.279 Loop time of 628.029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.452 hours/ns, 1.592 timesteps/s 39.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.69 | 623.69 | 623.69 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3501 | 1.3501 | 1.3501 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 2.5386 | 2.5386 | 2.5386 | 0.0 | 0.40 Other | | 0.4451 | | | 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: 995429 ave 995429 max 995429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995429 Ave neighs/atom = 248.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921695134418, Press = 0.87325237119861 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 286.37124 -13827.692 0 -13679.663 1140.5091 47557.279 29000 293.5543 -13824.119 0 -13672.378 -477.07056 47625.485 Loop time of 629.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.962 hours/ns, 1.588 timesteps/s 39.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 625.99 | 625.99 | 625.99 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.92588 | 0.92588 | 0.92588 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 2.3781 | 2.3781 | 2.3781 | 0.0 | 0.38 Other | | 0.5695 | | | 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: 998174 ave 998174 max 998174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998174 Ave neighs/atom = 249.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928626540927, Press = 2.49579291439915 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 293.5543 -13824.119 0 -13672.378 -477.07056 47625.485 30000 295.6257 -13827.253 0 -13674.44 40.869663 47599.632 Loop time of 617.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.652 hours/ns, 1.618 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.68 | 612.68 | 612.68 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.85238 | 0.85238 | 0.85238 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 3.7496 | 3.7496 | 3.7496 | 0.0 | 0.61 Other | | 0.6644 | | | 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: 997458 ave 997458 max 997458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997458 Ave neighs/atom = 249.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.977756960817, Press = 0.590440266116207 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 295.6257 -13827.253 0 -13674.44 40.869663 47599.632 31000 293.03657 -13819.702 0 -13668.228 49.529051 47616.603 Loop time of 606.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 168.366 hours/ns, 1.650 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.73 | 602.73 | 602.73 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76732 | 0.76732 | 0.76732 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.2049 | 2.2049 | 2.2049 | 0.0 | 0.36 Other | | 0.4096 | | | 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: 997924 ave 997924 max 997924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997924 Ave neighs/atom = 249.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.061442990784, Press = 2.78440069154541 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 293.03657 -13819.702 0 -13668.228 49.529051 47616.603 32000 291.79364 -13825.179 0 -13674.347 -493.62874 47621.667 Loop time of 534.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.454 hours/ns, 1.871 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 | 530.98 | 530.98 | 530.98 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.58807 | 0.58807 | 0.58807 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 2.3499 | 2.3499 | 2.3499 | 0.0 | 0.44 Other | | 0.5177 | | | 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: 997886 ave 997886 max 997886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997886 Ave neighs/atom = 249.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.093875530136, Press = -1.13568289808897 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 291.79364 -13825.179 0 -13674.347 -493.62874 47621.667 33000 297.16364 -13822.345 0 -13668.738 935.35522 47579.263 Loop time of 530.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.471 hours/ns, 1.884 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.96 | 527.96 | 527.96 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.93418 | 0.93418 | 0.93418 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.5858 | 1.5858 | 1.5858 | 0.0 | 0.30 Other | | 0.4177 | | | 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: 997057 ave 997057 max 997057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997057 Ave neighs/atom = 249.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.174633882936, Press = 3.253607867395 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 297.16364 -13822.345 0 -13668.738 935.35522 47579.263 34000 293.99215 -13824.807 0 -13672.839 -869.89158 47636.873 Loop time of 499.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.870 hours/ns, 2.000 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 496.99 | 496.99 | 496.99 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.53147 | 0.53147 | 0.53147 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 2.2038 | 2.2038 | 2.2038 | 0.0 | 0.44 Other | | 0.2039 | | | 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: 998773 ave 998773 max 998773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998773 Ave neighs/atom = 249.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.190189699072, Press = 0.369426802731941 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 293.99215 -13824.807 0 -13672.839 -869.89158 47636.873 35000 296.91589 -13829.346 0 -13675.866 804.59577 47568.142 Loop time of 472.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.385 hours/ns, 2.114 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.82 | 469.82 | 469.82 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.7147 | 0.7147 | 0.7147 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 2.1867 | 2.1867 | 2.1867 | 0.0 | 0.46 Other | | 0.2607 | | | 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: 997271 ave 997271 max 997271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997271 Ave neighs/atom = 249.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.178511157674, Press = 1.98594008984967 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 296.91589 -13829.346 0 -13675.866 804.59577 47568.142 36000 292.9233 -13826.083 0 -13674.668 -1152.164 47643.552 Loop time of 472.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.303 hours/ns, 2.116 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.6 | 469.6 | 469.6 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72659 | 0.72659 | 0.72659 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.9786 | 1.9786 | 1.9786 | 0.0 | 0.42 Other | | 0.3869 | | | 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: 998394 ave 998394 max 998394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998394 Ave neighs/atom = 249.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225718648955, Press = 0.709687671348566 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 292.9233 -13826.083 0 -13674.668 -1152.164 47643.552 37000 294.76624 -13822.822 0 -13670.454 1391.6199 47560.435 Loop time of 473.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.451 hours/ns, 2.113 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 469.94 | 469.94 | 469.94 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56423 | 0.56423 | 0.56423 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 2.132 | 2.132 | 2.132 | 0.0 | 0.45 Other | | 0.5909 | | | 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: 996997 ave 996997 max 996997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996997 Ave neighs/atom = 249.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.262023381929, Press = 1.48393241371658 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 294.76624 -13822.822 0 -13670.454 1391.6199 47560.435 38000 296.77577 -13827.147 0 -13673.74 -1697.6599 47662.709 Loop time of 442.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 122.877 hours/ns, 2.261 timesteps/s 55.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.79 | 439.79 | 439.79 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.77509 | 0.77509 | 0.77509 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.5018 | 1.5018 | 1.5018 | 0.0 | 0.34 Other | | 0.2929 | | | 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: 999075 ave 999075 max 999075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999075 Ave neighs/atom = 249.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329269792591, Press = 0.873293638631281 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 296.77577 -13827.147 0 -13673.74 -1697.6599 47662.709 39000 291.81777 -13822.905 0 -13672.061 1724.8539 47549.614 Loop time of 435.673 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.020 hours/ns, 2.295 timesteps/s 56.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.98 | 432.98 | 432.98 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42414 | 0.42414 | 0.42414 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.9336 | 1.9336 | 1.9336 | 0.0 | 0.44 Other | | 0.3305 | | | 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: 996480 ave 996480 max 996480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996480 Ave neighs/atom = 249.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.331571358884, Press = 0.963846983419052 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 291.81777 -13822.905 0 -13672.061 1724.8539 47549.614 40000 298.21784 -13828.007 0 -13673.855 -1554.837 47656.378 Loop time of 422.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.351 hours/ns, 2.367 timesteps/s 58.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.58 | 419.58 | 419.58 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39685 | 0.39685 | 0.39685 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.8988 | 1.8988 | 1.8988 | 0.0 | 0.45 Other | | 0.5886 | | | 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: 999234 ave 999234 max 999234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999234 Ave neighs/atom = 249.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397338498342, Press = 1.50475150763832 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 298.21784 -13828.007 0 -13673.855 -1554.837 47656.378 41000 292.4517 -13822.744 0 -13671.573 968.27987 47576.297 Loop time of 360.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 100.201 hours/ns, 2.772 timesteps/s 68.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 358.8 | 358.8 | 358.8 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37553 | 0.37553 | 0.37553 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.3527 | 1.3527 | 1.3527 | 0.0 | 0.38 Other | | 0.2 | | | 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: 995779 ave 995779 max 995779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995779 Ave neighs/atom = 248.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401084244893, Press = 0.337802452689605 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 292.4517 -13822.744 0 -13671.573 968.27987 47576.297 42000 295.79086 -13824.041 0 -13671.143 -592.22702 47629.771 Loop time of 359.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.240 ns/day, 99.810 hours/ns, 2.783 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 357.36 | 357.36 | 357.36 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36301 | 0.36301 | 0.36301 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.3324 | 1.3324 | 1.3324 | 0.0 | 0.37 Other | | 0.2641 | | | 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: 998405 ave 998405 max 998405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998405 Ave neighs/atom = 249.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461674520515, Press = 1.71537053642949 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 295.79086 -13824.041 0 -13671.143 -592.22702 47629.771 43000 298.42484 -13827.351 0 -13673.092 348.69469 47590.554 Loop time of 332.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.492 hours/ns, 3.003 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 330.64 | 330.64 | 330.64 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36549 | 0.36549 | 0.36549 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.5482 | 1.5482 | 1.5482 | 0.0 | 0.46 Other | | 0.4203 | | | 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: 997510 ave 997510 max 997510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997510 Ave neighs/atom = 249.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448851840334, Press = -0.500780924999837 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 298.42484 -13827.351 0 -13673.092 348.69469 47590.554 44000 296.65422 -13828.037 0 -13674.693 -216.66819 47607.52 Loop time of 338.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.071 hours/ns, 2.953 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.17 | 336.17 | 336.17 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65797 | 0.65797 | 0.65797 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.53 | 1.53 | 1.53 | 0.0 | 0.45 Other | | 0.3028 | | | 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: 997875 ave 997875 max 997875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997875 Ave neighs/atom = 249.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.475515333988, Press = 2.98876021715071 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 296.65422 -13828.037 0 -13674.693 -216.66819 47607.52 45000 295.59727 -13823.889 0 -13671.091 -199.71015 47616.141 Loop time of 338.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.046 hours/ns, 2.954 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.32 | 336.32 | 336.32 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49766 | 0.49766 | 0.49766 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.5944 | 1.5944 | 1.5944 | 0.0 | 0.47 Other | | 0.155 | | | 0.05 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: 997794 ave 997794 max 997794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997794 Ave neighs/atom = 249.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47391694996, Press = 0.128395982292642 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 295.59727 -13823.889 0 -13671.091 -199.71015 47616.141 46000 295.99695 -13827.799 0 -13674.795 370.24588 47588.307 Loop time of 342.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.159 hours/ns, 2.919 timesteps/s 72.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 340.06 | 340.06 | 340.06 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.65193 | 0.65193 | 0.65193 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.642 | 1.642 | 1.642 | 0.0 | 0.48 Other | | 0.2201 | | | 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: 997051 ave 997051 max 997051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997051 Ave neighs/atom = 249.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.520109882432, Press = 1.45698656450668 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 295.99695 -13827.799 0 -13674.795 370.24588 47588.307 47000 292.22275 -13822.586 0 -13671.533 -507.40051 47627.454 Loop time of 341.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.838 hours/ns, 2.929 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 339.23 | 339.23 | 339.23 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40364 | 0.40364 | 0.40364 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.3651 | 1.3651 | 1.3651 | 0.0 | 0.40 Other | | 0.4192 | | | 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: 997714 ave 997714 max 997714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997714 Ave neighs/atom = 249.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.51161842699, Press = 0.54038020707861 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 292.22275 -13822.586 0 -13671.533 -507.40051 47627.454 48000 296.93501 -13824.382 0 -13670.893 980.48789 47574.484 Loop time of 339.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.254 ns/day, 94.412 hours/ns, 2.942 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.5 | 337.5 | 337.5 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57005 | 0.57005 | 0.57005 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.4751 | 1.4751 | 1.4751 | 0.0 | 0.43 Other | | 0.3337 | | | 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: 997189 ave 997189 max 997189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997189 Ave neighs/atom = 249.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.514275261222, Press = 1.41833585946051 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 296.93501 -13824.382 0 -13670.893 980.48789 47574.484 49000 283.42152 -13822.776 0 -13676.272 -1743.6222 47667.658 Loop time of 312.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.276 ns/day, 86.888 hours/ns, 3.197 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.94 | 310.94 | 310.94 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29723 | 0.29723 | 0.29723 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.3466 | 1.3466 | 1.3466 | 0.0 | 0.43 Other | | 0.2113 | | | 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: 998066 ave 998066 max 998066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998066 Ave neighs/atom = 249.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.540345826166, Press = 0.250498935496986 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 283.42152 -13822.776 0 -13676.272 -1743.6222 47667.658 50000 294.55187 -13823.045 0 -13670.787 2131.668 47535.055 Loop time of 317.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.272 ns/day, 88.112 hours/ns, 3.153 timesteps/s 77.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.15 | 315.15 | 315.15 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59441 | 0.59441 | 0.59441 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.1821 | 1.1821 | 1.1821 | 0.0 | 0.37 Other | | 0.283 | | | 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: 996788 ave 996788 max 996788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996788 Ave neighs/atom = 249.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.528589274074, Press = 1.20074320662333 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 294.55187 -13823.045 0 -13670.787 2131.668 47535.055 51000 289.59384 -13829.507 0 -13679.812 -1525.5233 47647.932 Loop time of 283.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 78.852 hours/ns, 3.523 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.02 | 282.02 | 282.02 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39593 | 0.39593 | 0.39593 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.2497 | 1.2497 | 1.2497 | 0.0 | 0.44 Other | | 0.2064 | | | 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: 999814 ave 999814 max 999814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999814 Ave neighs/atom = 249.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495128827404, Press = 0.80714351707055 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 289.59384 -13829.507 0 -13679.812 -1525.5233 47647.932 52000 293.52343 -13825.939 0 -13674.213 879.95653 47571.93 Loop time of 284.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.304 ns/day, 78.905 hours/ns, 3.520 timesteps/s 86.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.99 | 281.99 | 281.99 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43817 | 0.43817 | 0.43817 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.3418 | 1.3418 | 1.3418 | 0.0 | 0.47 Other | | 0.2878 | | | 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: 996242 ave 996242 max 996242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996242 Ave neighs/atom = 249.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465847157347, Press = 0.598825261599933 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 293.52343 -13825.939 0 -13674.213 879.95653 47571.93 53000 296.69545 -13825.553 0 -13672.188 -684.70785 47628.724 Loop time of 282.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.452 hours/ns, 3.541 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.66 | 280.66 | 280.66 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46016 | 0.46016 | 0.46016 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.0268 | 1.0268 | 1.0268 | 0.0 | 0.36 Other | | 0.276 | | | 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: 998921 ave 998921 max 998921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998921 Ave neighs/atom = 249.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458020553139, Press = 1.14240279876277 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 296.69545 -13825.553 0 -13672.188 -684.70785 47628.724 54000 292.74195 -13827.274 0 -13675.952 570.16821 47580.417 Loop time of 278.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.304 hours/ns, 3.593 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.49 | 276.49 | 276.49 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43137 | 0.43137 | 0.43137 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.1173 | 1.1173 | 1.1173 | 0.0 | 0.40 Other | | 0.2589 | | | 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: 998073 ave 998073 max 998073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998073 Ave neighs/atom = 249.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.494201968445, Press = 0.20578240373396 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 292.74195 -13827.274 0 -13675.952 570.16821 47580.417 55000 296.97555 -13825.447 0 -13671.937 -559.18887 47626.72 Loop time of 282.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.306 ns/day, 78.488 hours/ns, 3.539 timesteps/s 87.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.75 | 280.75 | 280.75 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48597 | 0.48597 | 0.48597 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 1.0648 | 1.0648 | 1.0648 | 0.0 | 0.38 Other | | 0.2589 | | | 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: 997732 ave 997732 max 997732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997732 Ave neighs/atom = 249.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47754645198, Press = 2.10662184259512 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 296.97555 -13825.447 0 -13671.937 -559.18887 47626.72 56000 290.18852 -13824.338 0 -13674.336 -110.18848 47611.208 Loop time of 276.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.312 ns/day, 76.879 hours/ns, 3.613 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.75 | 274.75 | 274.75 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.379 | 0.379 | 0.379 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.3203 | 1.3203 | 1.3203 | 0.0 | 0.48 Other | | 0.3158 | | | 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: 997376 ave 997376 max 997376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997376 Ave neighs/atom = 249.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435183220298, Press = -0.500378247508417 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 290.18852 -13824.338 0 -13674.336 -110.18848 47611.208 57000 291.66493 -13828.262 0 -13677.497 398.34116 47583.503 Loop time of 277.959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.211 hours/ns, 3.598 timesteps/s 88.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.14 | 276.14 | 276.14 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39861 | 0.39861 | 0.39861 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.1235 | 1.1235 | 1.1235 | 0.0 | 0.40 Other | | 0.2955 | | | 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: 997618 ave 997618 max 997618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997618 Ave neighs/atom = 249.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433885830159, Press = 1.32730250602144 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 291.66493 -13828.262 0 -13677.497 398.34116 47583.503 58000 295.8843 -13825.345 0 -13672.399 -576.22254 47625.796 Loop time of 274.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.302 hours/ns, 3.640 timesteps/s 90.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.73 | 272.73 | 272.73 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39841 | 0.39841 | 0.39841 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.3045 | 1.3045 | 1.3045 | 0.0 | 0.47 Other | | 0.2537 | | | 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: 998084 ave 998084 max 998084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998084 Ave neighs/atom = 249.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39973786691, Press = 0.266308899047215 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 295.8843 -13825.345 0 -13672.399 -576.22254 47625.796 59000 282.86014 -13827.387 0 -13681.173 993.47947 47561.256 Loop time of 277.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.311 ns/day, 77.062 hours/ns, 3.605 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.42 | 275.42 | 275.42 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34884 | 0.34884 | 0.34884 | 0.0 | 0.13 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 1.4164 | 1.4164 | 1.4164 | 0.0 | 0.51 Other | | 0.2348 | | | 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: 997814 ave 997814 max 997814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997814 Ave neighs/atom = 249.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375794691984, Press = 1.15124758137432 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 282.86014 -13827.387 0 -13681.173 993.47947 47561.256 60000 290.39983 -13821.853 0 -13671.742 -999.90746 47647.951 Loop time of 278.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.418 hours/ns, 3.588 timesteps/s 88.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.23 | 277.23 | 277.23 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2597 | 0.2597 | 0.2597 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.0181 | 1.0181 | 1.0181 | 0.0 | 0.37 Other | | 0.194 | | | 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: 998407 ave 998407 max 998407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998407 Ave neighs/atom = 249.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.350884293369, Press = 0.24642428452402 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 290.39983 -13821.853 0 -13671.742 -999.90746 47647.951 61000 299.72998 -13826.745 0 -13671.811 1822.6767 47540.248 Loop time of 275.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.664 hours/ns, 3.623 timesteps/s 89.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.25 | 274.25 | 274.25 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33795 | 0.33795 | 0.33795 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.3308 | 1.3308 | 1.3308 | 0.0 | 0.48 Other | | 0.07154 | | | 0.03 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: 996758 ave 996758 max 996758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996758 Ave neighs/atom = 249.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342633121117, Press = 1.23654252171452 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 299.72998 -13826.745 0 -13671.811 1822.6767 47540.248 62000 294.80538 -13826.564 0 -13674.176 -3617.0513 47731.582 Loop time of 279.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.309 ns/day, 77.681 hours/ns, 3.576 timesteps/s 88.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.37 | 277.37 | 277.37 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50793 | 0.50793 | 0.50793 | 0.0 | 0.18 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.5138 | 1.5138 | 1.5138 | 0.0 | 0.54 Other | | 0.2593 | | | 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: 998886 ave 998886 max 998886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998886 Ave neighs/atom = 249.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371894337002, Press = 0.29114670766741 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 294.80538 -13826.564 0 -13674.176 -3617.0513 47731.582 63000 295.81216 -13822.511 0 -13669.602 1692.2627 47551.727 Loop time of 275.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.313 ns/day, 76.654 hours/ns, 3.624 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.94 | 273.94 | 273.94 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40602 | 0.40602 | 0.40602 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.2351 | 1.2351 | 1.2351 | 0.0 | 0.45 Other | | 0.3684 | | | 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: 995045 ave 995045 max 995045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995045 Ave neighs/atom = 248.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388496797451, Press = 0.76446382472595 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 295.81216 -13822.511 0 -13669.602 1692.2627 47551.727 64000 290.5056 -13824.698 0 -13674.532 -721.8288 47630.434 Loop time of 278.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.488 hours/ns, 3.585 timesteps/s 89.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.06 | 277.06 | 277.06 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4993 | 0.4993 | 0.4993 | 0.0 | 0.18 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 1.1392 | 1.1392 | 1.1392 | 0.0 | 0.41 Other | | 0.2634 | | | 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: 999030 ave 999030 max 999030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999030 Ave neighs/atom = 249.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408574927875, Press = 0.863654622583403 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 290.5056 -13824.698 0 -13674.532 -721.8288 47630.434 65000 290.79369 -13821.746 0 -13671.431 880.24809 47581.72 Loop time of 281.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.307 ns/day, 78.281 hours/ns, 3.548 timesteps/s 87.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.18 | 280.18 | 280.18 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31674 | 0.31674 | 0.31674 | 0.0 | 0.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.0029 | 1.0029 | 1.0029 | 0.0 | 0.36 Other | | 0.3069 | | | 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: 996877 ave 996877 max 996877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996877 Ave neighs/atom = 249.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419507509236, Press = 0.531454834853558 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 290.79369 -13821.746 0 -13671.431 880.24809 47581.72 66000 295.19827 -13824.705 0 -13672.113 -883.41466 47638.625 Loop time of 280.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 78.036 hours/ns, 3.560 timesteps/s 88.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.06 | 279.06 | 279.06 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42737 | 0.42737 | 0.42737 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.3302 | 1.3302 | 1.3302 | 0.0 | 0.47 Other | | 0.1126 | | | 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: 998046 ave 998046 max 998046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998046 Ave neighs/atom = 249.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405258400402, Press = 0.849390965946725 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 295.19827 -13824.705 0 -13672.113 -883.41466 47638.625 67000 294.09645 -13827.498 0 -13675.476 1519.9929 47546.665 Loop time of 285.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.303 ns/day, 79.322 hours/ns, 3.502 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 | 283.56 | 283.56 | 283.56 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.61947 | 0.61947 | 0.61947 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.1709 | 1.1709 | 1.1709 | 0.0 | 0.41 Other | | 0.2106 | | | 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: 996555 ave 996555 max 996555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996555 Ave neighs/atom = 249.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379911934515, Press = 0.0880283211631479 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 294.09645 -13827.498 0 -13675.476 1519.9929 47546.665 68000 297.11025 -13823.705 0 -13670.126 -1157.747 47651.83 Loop time of 278.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.310 ns/day, 77.483 hours/ns, 3.585 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.12 | 277.12 | 277.12 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35164 | 0.35164 | 0.35164 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.3307 | 1.3307 | 1.3307 | 0.0 | 0.48 Other | | 0.1352 | | | 0.05 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: 998646 ave 998646 max 998646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998646 Ave neighs/atom = 249.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373783279471, Press = 1.43459372550722 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 297.11025 -13823.705 0 -13670.126 -1157.747 47651.83 69000 285.93229 -13824.607 0 -13676.805 597.51646 47582.568 Loop time of 254.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.340 ns/day, 70.597 hours/ns, 3.935 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.61 | 252.61 | 252.61 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34104 | 0.34104 | 0.34104 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.94398 | 0.94398 | 0.94398 | 0.0 | 0.37 Other | | 0.2492 | | | 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: 996336 ave 996336 max 996336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996336 Ave neighs/atom = 249.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369187349018, Press = 0.0772370411897833 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 285.93229 -13824.607 0 -13676.805 597.51646 47582.568 70000 298.04576 -13823.3 0 -13669.237 -85.063182 47614.41 Loop time of 243.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.354 ns/day, 67.771 hours/ns, 4.099 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 | 242.36 | 242.36 | 242.36 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47495 | 0.47495 | 0.47495 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.94879 | 0.94879 | 0.94879 | 0.0 | 0.39 Other | | 0.1913 | | | 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: 997968 ave 997968 max 997968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997968 Ave neighs/atom = 249.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388894341778, Press = 1.06889616654543 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 298.04576 -13823.3 0 -13669.237 -85.063182 47614.41 71000 289.40847 -13823.318 0 -13673.719 -318.11373 47619.846 Loop time of 244.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.354 ns/day, 67.829 hours/ns, 4.095 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 | 242.6 | 242.6 | 242.6 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27552 | 0.27552 | 0.27552 | 0.0 | 0.11 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 1.1049 | 1.1049 | 1.1049 | 0.0 | 0.45 Other | | 0.2039 | | | 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: 997147 ave 997147 max 997147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997147 Ave neighs/atom = 249.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395350959782, Press = 0.154930508741227 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 289.40847 -13823.318 0 -13673.719 -318.11373 47619.846 72000 294.56372 -13825.87 0 -13673.606 1567.6214 47548.89 Loop time of 245.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.352 ns/day, 68.142 hours/ns, 4.076 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 | 243.74 | 243.74 | 243.74 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29243 | 0.29243 | 0.29243 | 0.0 | 0.12 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 1.0489 | 1.0489 | 1.0489 | 0.0 | 0.43 Other | | 0.2288 | | | 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: 997303 ave 997303 max 997303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997303 Ave neighs/atom = 249.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420122496654, Press = 1.70370245949877 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 294.56372 -13825.87 0 -13673.606 1567.6214 47548.89 73000 291.04281 -13821.796 0 -13671.353 -1658.8362 47670.856 Loop time of 244.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.353 ns/day, 67.946 hours/ns, 4.088 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 | 243.18 | 243.18 | 243.18 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34542 | 0.34542 | 0.34542 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.86523 | 0.86523 | 0.86523 | 0.0 | 0.35 Other | | 0.2164 | | | 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: 998636 ave 998636 max 998636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998636 Ave neighs/atom = 249.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425440370316, Press = -0.0348928859758826 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 291.04281 -13821.796 0 -13671.353 -1658.8362 47670.856 74000 291.20584 -13825.514 0 -13674.986 1168.5122 47562.691 Loop time of 244.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.354 ns/day, 67.886 hours/ns, 4.092 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 | 242.86 | 242.86 | 242.86 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31243 | 0.31243 | 0.31243 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.97007 | 0.97007 | 0.97007 | 0.0 | 0.40 Other | | 0.2488 | | | 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: 996361 ave 996361 max 996361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996361 Ave neighs/atom = 249.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421876880091, Press = 0.901398075013318 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 291.20584 -13825.514 0 -13674.986 1168.5122 47562.691 75000 294.55779 -13826.455 0 -13674.195 -891.1037 47634.743 Loop time of 245.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.351 ns/day, 68.295 hours/ns, 4.067 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 | 244.31 | 244.31 | 244.31 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34908 | 0.34908 | 0.34908 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.94356 | 0.94356 | 0.94356 | 0.0 | 0.38 Other | | 0.2611 | | | 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: 997908 ave 997908 max 997908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997908 Ave neighs/atom = 249.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445537037262, Press = 0.588944106272073 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 294.55779 -13826.455 0 -13674.195 -891.1037 47634.743 76000 291.04976 -13821.795 0 -13671.348 1189.5757 47569.82 Loop time of 244.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.354 ns/day, 67.840 hours/ns, 4.095 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 | 242.66 | 242.66 | 242.66 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32862 | 0.32862 | 0.32862 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.0183 | 1.0183 | 1.0183 | 0.0 | 0.42 Other | | 0.2201 | | | 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: 997196 ave 997196 max 997196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997196 Ave neighs/atom = 249.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45486554816, Press = 0.64663701585983 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 291.04976 -13821.795 0 -13671.348 1189.5757 47569.82 77000 288.63815 -13825.189 0 -13675.988 -2115.8388 47678.337 Loop time of 247.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.349 ns/day, 68.752 hours/ns, 4.040 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 | 245.87 | 245.87 | 245.87 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39435 | 0.39435 | 0.39435 | 0.0 | 0.16 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.0545 | 1.0545 | 1.0545 | 0.0 | 0.43 Other | | 0.1841 | | | 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: 998814 ave 998814 max 998814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998814 Ave neighs/atom = 249.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452332495261, Press = 0.865819851325381 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 288.63815 -13825.189 0 -13675.988 -2115.8388 47678.337 78000 294.16561 -13824.061 0 -13672.003 2251.8757 47527.914 Loop time of 246.096 on 1 procs for 1000 steps with 4000 atoms Performance: 0.351 ns/day, 68.360 hours/ns, 4.063 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 | 244.63 | 244.63 | 244.63 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32061 | 0.32061 | 0.32061 | 0.0 | 0.13 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.97598 | 0.97598 | 0.97598 | 0.0 | 0.40 Other | | 0.1672 | | | 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: 996146 ave 996146 max 996146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996146 Ave neighs/atom = 249.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47386227017, Press = 0.0719127747432257 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 294.16561 -13824.061 0 -13672.003 2251.8757 47527.914 79000 296.8566 -13826.099 0 -13672.65 -1127.3698 47645.052 Loop time of 245.386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.352 ns/day, 68.163 hours/ns, 4.075 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 | 243.97 | 243.97 | 243.97 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27121 | 0.27121 | 0.27121 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.87262 | 0.87262 | 0.87262 | 0.0 | 0.36 Other | | 0.2687 | | | 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: 999799 ave 999799 max 999799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999799 Ave neighs/atom = 249.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.475964135013, Press = 1.11659836855139 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 296.8566 -13826.099 0 -13672.65 -1127.3698 47645.052 80000 286.42477 -13826.046 0 -13677.99 481.3346 47583.888 Loop time of 245.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.352 ns/day, 68.237 hours/ns, 4.071 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 | 244.01 | 244.01 | 244.01 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37364 | 0.37364 | 0.37364 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 1.1436 | 1.1436 | 1.1436 | 0.0 | 0.47 Other | | 0.1266 | | | 0.05 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: 997075 ave 997075 max 997075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997075 Ave neighs/atom = 249.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.484493643467, Press = 0.22234944853249 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 286.42477 -13826.046 0 -13677.99 481.3346 47583.888 81000 294.07651 -13825.017 0 -13673.006 -142.87528 47610.185 Loop time of 245.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.352 ns/day, 68.093 hours/ns, 4.079 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 | 243.68 | 243.68 | 243.68 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30822 | 0.30822 | 0.30822 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.93847 | 0.93847 | 0.93847 | 0.0 | 0.38 Other | | 0.212 | | | 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: 997656 ave 997656 max 997656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997656 Ave neighs/atom = 249.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47776598626, Press = 1.13273038045793 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 294.07651 -13825.017 0 -13673.006 -142.87528 47610.185 82000 294.60612 -13823.02 0 -13670.735 -131.92937 47615.463 Loop time of 246.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.553 hours/ns, 4.052 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 | 245.47 | 245.47 | 245.47 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33361 | 0.33361 | 0.33361 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.80116 | 0.80116 | 0.80116 | 0.0 | 0.32 Other | | 0.1838 | | | 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: 997776 ave 997776 max 997776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997776 Ave neighs/atom = 249.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.505801886522, Press = -0.108720043385883 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 294.60612 -13823.02 0 -13670.735 -131.92937 47615.463 83000 292.80286 -13825.289 0 -13673.936 1149.4005 47564.045 Loop time of 246.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.519 hours/ns, 4.054 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 | 245.35 | 245.35 | 245.35 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33377 | 0.33377 | 0.33377 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.83854 | 0.83854 | 0.83854 | 0.0 | 0.34 Other | | 0.1477 | | | 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: 997541 ave 997541 max 997541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997541 Ave neighs/atom = 249.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.504069881712, Press = 1.89153632647676 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 292.80286 -13825.289 0 -13673.936 1149.4005 47564.045 84000 298.02863 -13825.687 0 -13671.632 -949.19395 47639.745 Loop time of 223.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.118 hours/ns, 4.472 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 | 222.22 | 222.22 | 222.22 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27572 | 0.27572 | 0.27572 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.93796 | 0.93796 | 0.93796 | 0.0 | 0.42 Other | | 0.195 | | | 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: 998061 ave 998061 max 998061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998061 Ave neighs/atom = 249.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.516353425635, Press = 0.150430652854161 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 298.02863 -13825.687 0 -13671.632 -949.19395 47639.745 85000 293.40405 -13828.12 0 -13676.456 829.92361 47569.465 Loop time of 218.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.787 hours/ns, 4.570 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 | 217.39 | 217.39 | 217.39 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31778 | 0.31778 | 0.31778 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.99066 | 0.99066 | 0.99066 | 0.0 | 0.45 Other | | 0.135 | | | 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: 996572 ave 996572 max 996572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996572 Ave neighs/atom = 249.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.50967632133, Press = 0.885503161763736 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 293.40405 -13828.12 0 -13676.456 829.92361 47569.465 86000 292.38764 -13825.204 0 -13674.065 -886.77985 47637.145 Loop time of 216.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.034 hours/ns, 4.627 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 | 214.71 | 214.71 | 214.71 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34905 | 0.34905 | 0.34905 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.83165 | 0.83165 | 0.83165 | 0.0 | 0.38 Other | | 0.2273 | | | 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: 997802 ave 997802 max 997802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997802 Ave neighs/atom = 249.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.493972509352, Press = 0.415945186983362 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 292.38764 -13825.204 0 -13674.065 -886.77985 47637.145 87000 292.96807 -13824.455 0 -13673.016 1542.5567 47553.069 Loop time of 216.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.124 hours/ns, 4.620 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 | 214.8 | 214.8 | 214.8 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44295 | 0.44295 | 0.44295 | 0.0 | 0.20 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.0281 | 1.0281 | 1.0281 | 0.0 | 0.48 Other | | 0.1705 | | | 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: 996588 ave 996588 max 996588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996588 Ave neighs/atom = 249.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466173817803, Press = 0.803744004728137 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 292.96807 -13824.455 0 -13673.016 1542.5567 47553.069 88000 291.67659 -13826.333 0 -13675.562 -3135.7748 47714.307 Loop time of 216.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.061 hours/ns, 4.625 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 | 215.01 | 215.01 | 215.01 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25516 | 0.25516 | 0.25516 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.77841 | 0.77841 | 0.77841 | 0.0 | 0.36 Other | | 0.1701 | | | 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: 998408 ave 998408 max 998408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998408 Ave neighs/atom = 249.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464409755298, Press = 0.524236866720797 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 291.67659 -13826.333 0 -13675.562 -3135.7748 47714.307 89000 296.9692 -13825.184 0 -13671.677 1756.7634 47545.247 Loop time of 216.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.113 hours/ns, 4.621 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 | 215.12 | 215.12 | 215.12 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24292 | 0.24292 | 0.24292 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.83172 | 0.83172 | 0.83172 | 0.0 | 0.38 Other | | 0.2149 | | | 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: 994402 ave 994402 max 994402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 994402 Ave neighs/atom = 248.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.474102227048, Press = 0.492489052362505 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 296.9692 -13825.184 0 -13671.677 1756.7634 47545.247 90000 290.32344 -13822.661 0 -13672.59 -902.70979 47642.111 Loop time of 219.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.056 hours/ns, 4.550 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 | 218.4 | 218.4 | 218.4 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31756 | 0.31756 | 0.31756 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.87289 | 0.87289 | 0.87289 | 0.0 | 0.40 Other | | 0.2162 | | | 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: 998962 ave 998962 max 998962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998962 Ave neighs/atom = 249.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45409588935, Press = 0.676995263377463 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 290.32344 -13822.661 0 -13672.59 -902.70979 47642.111 91000 295.13876 -13827.886 0 -13675.326 1197.2929 47557.356 Loop time of 220.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.207 hours/ns, 4.538 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 | 219.16 | 219.16 | 219.16 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17505 | 0.17505 | 0.17505 | 0.0 | 0.08 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.89722 | 0.89722 | 0.89722 | 0.0 | 0.41 Other | | 0.1146 | | | 0.05 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: 996647 ave 996647 max 996647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996647 Ave neighs/atom = 249.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438212280086, Press = 0.470108917764939 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 295.13876 -13827.886 0 -13675.326 1197.2929 47557.356 92000 297.51325 -13825.415 0 -13671.627 -1191.3096 47648.723 Loop time of 217.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.345 hours/ns, 4.603 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 | 216.1 | 216.1 | 216.1 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2108 | 0.2108 | 0.2108 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.77557 | 0.77557 | 0.77557 | 0.0 | 0.36 Other | | 0.1541 | | | 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: 998424 ave 998424 max 998424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998424 Ave neighs/atom = 249.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431567073603, Press = 0.895228328407057 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 297.51325 -13825.415 0 -13671.627 -1191.3096 47648.723 93000 298.54109 -13826.887 0 -13672.568 1231.394 47560.414 Loop time of 215.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.855 hours/ns, 4.641 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 | 214.01 | 214.01 | 214.01 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30436 | 0.30436 | 0.30436 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.96525 | 0.96525 | 0.96525 | 0.0 | 0.45 Other | | 0.1948 | | | 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: 996573 ave 996573 max 996573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996573 Ave neighs/atom = 249.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434272985692, Press = 0.107928623585941 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 298.54109 -13826.887 0 -13672.568 1231.394 47560.414 94000 295.58766 -13826.777 0 -13673.985 -968.72162 47637.88 Loop time of 216.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.044 hours/ns, 4.626 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 | 214.76 | 214.76 | 214.76 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40635 | 0.40635 | 0.40635 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.84429 | 0.84429 | 0.84429 | 0.0 | 0.39 Other | | 0.1503 | | | 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: 998422 ave 998422 max 998422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998422 Ave neighs/atom = 249.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.453682583954, Press = 1.36283811078178 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 295.58766 -13826.777 0 -13673.985 -968.72162 47637.88 95000 297.79648 -13824.61 0 -13670.676 201.62012 47601.733 Loop time of 216.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.263 hours/ns, 4.609 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 | 215.77 | 215.77 | 215.77 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35718 | 0.35718 | 0.35718 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.72203 | 0.72203 | 0.72203 | 0.0 | 0.33 Other | | 0.09716 | | | 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: 996049 ave 996049 max 996049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996049 Ave neighs/atom = 249.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.457987995353, Press = 0.278442288763762 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 297.79648 -13824.61 0 -13670.676 201.62012 47601.733 96000 288.00086 -13824.508 0 -13675.637 213.00225 47597.842 Loop time of 216.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.256 hours/ns, 4.610 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 | 215.32 | 215.32 | 215.32 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32871 | 0.32871 | 0.32871 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.1589 | 1.1589 | 1.1589 | 0.0 | 0.53 Other | | 0.1137 | | | 0.05 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: 997573 ave 997573 max 997573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997573 Ave neighs/atom = 249.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459554785637, Press = 0.792907956986673 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 288.00086 -13824.508 0 -13675.637 213.00225 47597.842 97000 293.72363 -13823.853 0 -13672.024 -225.09909 47616.815 Loop time of 197.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.787 hours/ns, 5.070 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 | 195.98 | 195.98 | 195.98 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27316 | 0.27316 | 0.27316 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.85662 | 0.85662 | 0.85662 | 0.0 | 0.43 Other | | 0.1219 | | | 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: 997510 ave 997510 max 997510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997510 Ave neighs/atom = 249.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.474521741718, Press = 0.392981539612758 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 293.72363 -13823.853 0 -13672.024 -225.09909 47616.815 98000 296.60804 -13828.165 0 -13674.845 757.61938 47573.761 Loop time of 193.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.703 hours/ns, 5.172 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 | 192.14 | 192.14 | 192.14 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24801 | 0.24801 | 0.24801 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.81315 | 0.81315 | 0.81315 | 0.0 | 0.42 Other | | 0.1296 | | | 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: 997060 ave 997060 max 997060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997060 Ave neighs/atom = 249.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481298378762, Press = 0.826472795099473 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 296.60804 -13828.165 0 -13674.845 757.61938 47573.761 99000 290.31678 -13826.613 0 -13676.545 -1956.9751 47671.294 Loop time of 192.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.509 hours/ns, 5.191 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 | 191.45 | 191.45 | 191.45 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27639 | 0.27639 | 0.27639 | 0.0 | 0.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.77541 | 0.77541 | 0.77541 | 0.0 | 0.40 Other | | 0.1334 | | | 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: 997688 ave 997688 max 997688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997688 Ave neighs/atom = 249.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.482905782166, Press = 0.168471292942854 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 290.31678 -13826.613 0 -13676.545 -1956.9751 47671.294 100000 294.97194 -13824.317 0 -13671.843 1865.3894 47542.162 Loop time of 193.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.670 hours/ns, 5.176 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 | 191.83 | 191.83 | 191.83 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25989 | 0.25989 | 0.25989 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.9069 | 0.9069 | 0.9069 | 0.0 | 0.47 Other | | 0.2109 | | | 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: 996351 ave 996351 max 996351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996351 Ave neighs/atom = 249.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.469847699202, Press = 0.742654989135803 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 294.97194 -13824.317 0 -13671.843 1865.3894 47542.162 101000 292.44899 -13825.261 0 -13674.091 -1305.4052 47651.268 Loop time of 192.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.400 hours/ns, 5.202 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 | 191.03 | 191.03 | 191.03 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30784 | 0.30784 | 0.30784 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.7785 | 0.7785 | 0.7785 | 0.0 | 0.40 Other | | 0.1206 | | | 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: 999179 ave 999179 max 999179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999179 Ave neighs/atom = 249.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.465925466562, Press = 0.523886214887405 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 292.44899 -13825.261 0 -13674.091 -1305.4052 47651.268 102000 299.5849 -13822.205 0 -13667.347 804.97243 47586.624 Loop time of 195.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.194 hours/ns, 5.126 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 | 193.72 | 193.72 | 193.72 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19912 | 0.19912 | 0.19912 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.0305 | 1.0305 | 1.0305 | 0.0 | 0.53 Other | | 0.1463 | | | 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: 996527 ave 996527 max 996527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996527 Ave neighs/atom = 249.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47390176952, Press = 0.541043110681335 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 299.5849 -13822.205 0 -13667.347 804.97243 47586.624 103000 289.49582 -13825.787 0 -13676.143 -382.33834 47617.291 Loop time of 168.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.512 ns/day, 46.874 hours/ns, 5.926 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 | 167.52 | 167.52 | 167.52 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26914 | 0.26914 | 0.26914 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.86388 | 0.86388 | 0.86388 | 0.0 | 0.51 Other | | 0.09252 | | | 0.05 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: 998326 ave 998326 max 998326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998326 Ave neighs/atom = 249.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.476651205202, Press = 0.614371564863906 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 289.49582 -13825.787 0 -13676.143 -382.33834 47617.291 104000 291.96924 -13825.57 0 -13674.647 274.88064 47594.601 Loop time of 159.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.542 ns/day, 44.271 hours/ns, 6.274 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 | 158.24 | 158.24 | 158.24 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25236 | 0.25236 | 0.25236 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.74647 | 0.74647 | 0.74647 | 0.0 | 0.47 Other | | 0.1371 | | | 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: 996693 ave 996693 max 996693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996693 Ave neighs/atom = 249.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.474637027078, Press = 0.440139516679311 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 291.96924 -13825.57 0 -13674.647 274.88064 47594.601 105000 295.83306 -13823.637 0 -13670.717 -103.88437 47613.552 Loop time of 158.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.003 hours/ns, 6.313 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 | 157.25 | 157.25 | 157.25 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28111 | 0.28111 | 0.28111 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.72897 | 0.72897 | 0.72897 | 0.0 | 0.46 Other | | 0.1532 | | | 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: 998198 ave 998198 max 998198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998198 Ave neighs/atom = 249.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471303210835, Press = 0.564373003220478 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 295.83306 -13823.637 0 -13670.717 -103.88437 47613.552 106000 295.20269 -13824.241 0 -13671.647 176.87333 47601.607 Loop time of 157.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.873 hours/ns, 6.331 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 | 156.91 | 156.91 | 156.91 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26787 | 0.26787 | 0.26787 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.69901 | 0.69901 | 0.69901 | 0.0 | 0.44 Other | | 0.07108 | | | 0.05 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: 998182 ave 998182 max 998182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998182 Ave neighs/atom = 249.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47399707463, Press = 0.444370975333382 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 295.20269 -13824.241 0 -13671.647 176.87333 47601.607 107000 293.86061 -13826.528 0 -13674.628 -495.65419 47620.979 Loop time of 158.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.074 hours/ns, 6.302 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 | 157.63 | 157.63 | 157.63 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25209 | 0.25209 | 0.25209 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.66713 | 0.66713 | 0.66713 | 0.0 | 0.42 Other | | 0.1203 | | | 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: 998387 ave 998387 max 998387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998387 Ave neighs/atom = 249.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.488996837259, Press = 0.637247196418212 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 293.86061 -13826.528 0 -13674.628 -495.65419 47620.979 108000 299.31323 -13823.605 0 -13668.887 650.41523 47587.843 Loop time of 158.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.546 ns/day, 43.965 hours/ns, 6.318 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 | 157.35 | 157.35 | 157.35 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.08 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.73644 | 0.73644 | 0.73644 | 0.0 | 0.47 Other | | 0.06303 | | | 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: 997120 ave 997120 max 997120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997120 Ave neighs/atom = 249.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495695149285, Press = 0.108147103167785 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 299.31323 -13823.605 0 -13668.887 650.41523 47587.843 109000 298.04594 -13829.158 0 -13675.095 -728.92689 47624.12 Loop time of 159.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.186 hours/ns, 6.287 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 | 158.19 | 158.19 | 158.19 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20271 | 0.20271 | 0.20271 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.54924 | 0.54924 | 0.54924 | 0.0 | 0.35 Other | | 0.1282 | | | 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: 998232 ave 998232 max 998232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998232 Ave neighs/atom = 249.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.496374863853, Press = 0.88445356177105 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 298.04594 -13829.158 0 -13675.095 -728.92689 47624.12 110000 290.43974 -13821.103 0 -13670.971 383.97679 47599.157 Loop time of 159.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.206 hours/ns, 6.284 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 | 158.11 | 158.11 | 158.11 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16726 | 0.16726 | 0.16726 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.79868 | 0.79868 | 0.79868 | 0.0 | 0.50 Other | | 0.06375 | | | 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: 997118 ave 997118 max 997118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997118 Ave neighs/atom = 249.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.489976309879, Press = -0.0798753168057067 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 290.43974 -13821.103 0 -13670.971 383.97679 47599.157 111000 292.35296 -13826.439 0 -13675.318 382.09511 47587.964 Loop time of 157.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.874 hours/ns, 6.331 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 | 156.99 | 156.99 | 156.99 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19086 | 0.19086 | 0.19086 | 0.0 | 0.12 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.64667 | 0.64667 | 0.64667 | 0.0 | 0.41 Other | | 0.1162 | | | 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: 998777 ave 998777 max 998777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998777 Ave neighs/atom = 249.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481133813612, Press = 0.965445939324182 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 292.35296 -13826.439 0 -13675.318 382.09511 47587.964 112000 287.32174 -13824.107 0 -13675.587 -356.65183 47618.691 Loop time of 158.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.164 hours/ns, 6.290 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 | 157.96 | 157.96 | 157.96 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22374 | 0.22374 | 0.22374 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.66354 | 0.66354 | 0.66354 | 0.0 | 0.42 Other | | 0.1451 | | | 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: 998101 ave 998101 max 998101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998101 Ave neighs/atom = 249.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470548000384, Press = 0.260111940549091 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 287.32174 -13824.107 0 -13675.587 -356.65183 47618.691 113000 293.41808 -13823.733 0 -13672.062 547.27753 47589.722 Loop time of 157.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.548 ns/day, 43.825 hours/ns, 6.338 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 | 156.71 | 156.71 | 156.71 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.75287 | 0.75287 | 0.75287 | 0.0 | 0.48 Other | | 0.1448 | | | 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: 997200 ave 997200 max 997200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997200 Ave neighs/atom = 249.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450805961822, Press = 0.607897150736255 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 293.41808 -13823.733 0 -13672.062 547.27753 47589.722 114000 289.43906 -13825.857 0 -13676.243 -696.34216 47626.837 Loop time of 158.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.002 hours/ns, 6.313 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 | 157.39 | 157.39 | 157.39 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21629 | 0.21629 | 0.21629 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.69292 | 0.69292 | 0.69292 | 0.0 | 0.44 Other | | 0.1126 | | | 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: 997745 ave 997745 max 997745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997745 Ave neighs/atom = 249.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447773926295, Press = 0.333175744069265 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 289.43906 -13825.857 0 -13676.243 -696.34216 47626.837 115000 293.1604 -13825.255 0 -13673.717 1358.6429 47556.744 Loop time of 157.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.867 hours/ns, 6.332 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 | 156.92 | 156.92 | 156.92 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2438 | 0.2438 | 0.2438 | 0.0 | 0.15 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.64684 | 0.64684 | 0.64684 | 0.0 | 0.41 Other | | 0.1118 | | | 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: 996883 ave 996883 max 996883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996883 Ave neighs/atom = 249.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445832005717, Press = 0.607690416830882 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 293.1604 -13825.255 0 -13673.717 1358.6429 47556.744 116000 286.16206 -13825.907 0 -13677.987 -2734.4928 47698.076 Loop time of 158.399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.000 hours/ns, 6.313 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 | 157.59 | 157.59 | 157.59 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54837 | 0.54837 | 0.54837 | 0.0 | 0.35 Other | | 0.09981 | | | 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: 998511 ave 998511 max 998511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998511 Ave neighs/atom = 249.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438820803447, Press = 0.367197548282319 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 286.16206 -13825.907 0 -13677.987 -2734.4928 47698.076 117000 297.31807 -13825.084 0 -13671.397 1842.4368 47541.166 Loop time of 158.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.109 hours/ns, 6.298 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 | 157.89 | 157.89 | 157.89 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21546 | 0.21546 | 0.21546 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.60602 | 0.60602 | 0.60602 | 0.0 | 0.38 Other | | 0.07536 | | | 0.05 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: 995157 ave 995157 max 995157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995157 Ave neighs/atom = 248.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424056892069, Press = 0.384003884755153 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 297.31807 -13825.084 0 -13671.397 1842.4368 47541.166 118000 295.24061 -13826.895 0 -13674.282 -1033.4111 47638.274 Loop time of 158.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.005 hours/ns, 6.312 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 | 157.28 | 157.28 | 157.28 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28947 | 0.28947 | 0.28947 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.74998 | 0.74998 | 0.74998 | 0.0 | 0.47 Other | | 0.1007 | | | 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: 999322 ave 999322 max 999322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999322 Ave neighs/atom = 249.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415384596955, Press = 0.606178420720709 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 295.24061 -13826.895 0 -13674.282 -1033.4111 47638.274 119000 284.10554 -13826.06 0 -13679.203 829.03802 47569.71 Loop time of 159.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.394 hours/ns, 6.257 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 | 158.79 | 158.79 | 158.79 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13488 | 0.13488 | 0.13488 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.74741 | 0.74741 | 0.74741 | 0.0 | 0.47 Other | | 0.1417 | | | 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: 996833 ave 996833 max 996833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996833 Ave neighs/atom = 249.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410713070384, Press = 0.289714078055095 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 284.10554 -13826.06 0 -13679.203 829.03802 47569.71 120000 293.6522 -13822.765 0 -13670.973 -633.4956 47633.813 Loop time of 159.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.211 hours/ns, 6.283 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 | 158.29 | 158.29 | 158.29 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21196 | 0.21196 | 0.21196 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.59032 | 0.59032 | 0.59032 | 0.0 | 0.37 Other | | 0.06757 | | | 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: 998287 ave 998287 max 998287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998287 Ave neighs/atom = 249.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390261705194, Press = 0.699137696752525 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 293.6522 -13822.765 0 -13670.973 -633.4956 47633.813 121000 296.5834 -13827.458 0 -13674.151 869.26351 47571.319 Loop time of 158.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.546 ns/day, 43.967 hours/ns, 6.318 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 | 157.4 | 157.4 | 157.4 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19969 | 0.19969 | 0.19969 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.5752 | 0.5752 | 0.5752 | 0.0 | 0.36 Other | | 0.1043 | | | 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: 996611 ave 996611 max 996611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996611 Ave neighs/atom = 249.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.389613493233, Press = -0.192707547966529 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 296.5834 -13827.458 0 -13674.151 869.26351 47571.319 122000 300.3936 -13824.619 0 -13669.342 -267.60441 47619.349 Loop time of 158.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.133 hours/ns, 6.294 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 | 157.88 | 157.88 | 157.88 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20745 | 0.20745 | 0.20745 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.68101 | 0.68101 | 0.68101 | 0.0 | 0.43 Other | | 0.1126 | | | 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: 997673 ave 997673 max 997673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997673 Ave neighs/atom = 249.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405435054397, Press = 1.16999362436151 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 300.3936 -13824.619 0 -13669.342 -267.60441 47619.349 123000 288.23878 -13824.974 0 -13675.98 -235.16049 47611.524 Loop time of 159.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.186 hours/ns, 6.287 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 | 158.07 | 158.07 | 158.07 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18316 | 0.18316 | 0.18316 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.69666 | 0.69666 | 0.69666 | 0.0 | 0.44 Other | | 0.1205 | | | 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: 997397 ave 997397 max 997397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997397 Ave neighs/atom = 249.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406435351442, Press = 0.0668458034197554 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 288.23878 -13824.974 0 -13675.98 -235.16049 47611.524 124000 295.23446 -13823.805 0 -13671.195 368.11385 47595.461 Loop time of 158.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.546 ns/day, 43.984 hours/ns, 6.315 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 | 157.29 | 157.29 | 157.29 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33801 | 0.33801 | 0.33801 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.58554 | 0.58554 | 0.58554 | 0.0 | 0.37 Other | | 0.1247 | | | 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: 997479 ave 997479 max 997479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997479 Ave neighs/atom = 249.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410994144022, Press = 0.76758973818515 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 295.23446 -13823.805 0 -13671.195 368.11385 47595.461 125000 290.56985 -13824.531 0 -13674.333 -324.50353 47617.273 Loop time of 157.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.548 ns/day, 43.780 hours/ns, 6.345 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 | 156.81 | 156.81 | 156.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17838 | 0.17838 | 0.17838 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.53527 | 0.53527 | 0.53527 | 0.0 | 0.34 Other | | 0.08311 | | | 0.05 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: 997789 ave 997789 max 997789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997789 Ave neighs/atom = 249.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415534833958, Press = 0.225753684669172 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 290.56985 -13824.531 0 -13674.333 -324.50353 47617.273 126000 296.44542 -13825.753 0 -13672.517 548.26317 47586.99 Loop time of 158.029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.897 hours/ns, 6.328 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 | 157.18 | 157.18 | 157.18 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19486 | 0.19486 | 0.19486 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.54761 | 0.54761 | 0.54761 | 0.0 | 0.35 Other | | 0.1078 | | | 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: 997355 ave 997355 max 997355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997355 Ave neighs/atom = 249.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429299012925, Press = 0.666096083535136 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 296.44542 -13825.753 0 -13672.517 548.26317 47586.99 127000 295.09917 -13826.715 0 -13674.175 -1222.9127 47646.364 Loop time of 158.468 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.019 hours/ns, 6.310 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 | 157.5 | 157.5 | 157.5 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20342 | 0.20342 | 0.20342 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.63493 | 0.63493 | 0.63493 | 0.0 | 0.40 Other | | 0.1281 | | | 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: 997568 ave 997568 max 997568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997568 Ave neighs/atom = 249.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43497996803, Press = 0.169052793479151 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 295.09917 -13826.715 0 -13674.175 -1222.9127 47646.364 128000 291.13254 -13828.375 0 -13677.886 2332.5812 47514.779 Loop time of 158.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.907 hours/ns, 6.327 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 | 157.15 | 157.15 | 157.15 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18605 | 0.18605 | 0.18605 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.62879 | 0.62879 | 0.62879 | 0.0 | 0.40 Other | | 0.09914 | | | 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: 996496 ave 996496 max 996496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996496 Ave neighs/atom = 249.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434536644385, Press = 0.879543766266723 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 291.13254 -13828.375 0 -13677.886 2332.5812 47514.779 129000 294.55677 -13824.568 0 -13672.308 -1586.3814 47662.302 Loop time of 159.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.228 hours/ns, 6.281 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 | 158.12 | 158.12 | 158.12 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33453 | 0.33453 | 0.33453 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.68142 | 0.68142 | 0.68142 | 0.0 | 0.43 Other | | 0.08849 | | | 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: 998995 ave 998995 max 998995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998995 Ave neighs/atom = 249.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416993530455, Press = 0.300077070701453 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 294.55677 -13824.568 0 -13672.308 -1586.3814 47662.302 130000 292.28752 -13825.346 0 -13674.26 998.29878 47569.345 Loop time of 158.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.546 ns/day, 43.934 hours/ns, 6.323 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 | 157.2 | 157.2 | 157.2 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21602 | 0.21602 | 0.21602 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.65918 | 0.65918 | 0.65918 | 0.0 | 0.42 Other | | 0.08781 | | | 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: 995931 ave 995931 max 995931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995931 Ave neighs/atom = 248.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403198088921, Press = 0.579202308786191 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 292.28752 -13825.346 0 -13674.26 998.29878 47569.345 131000 297.66934 -13825.036 0 -13671.167 -1079.5763 47645.083 Loop time of 158.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.097 hours/ns, 6.299 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 | 157.74 | 157.74 | 157.74 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26078 | 0.26078 | 0.26078 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.66018 | 0.66018 | 0.66018 | 0.0 | 0.42 Other | | 0.08802 | | | 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: 998051 ave 998051 max 998051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998051 Ave neighs/atom = 249.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412257247652, Press = 0.43688340024308 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 297.66934 -13825.036 0 -13671.167 -1079.5763 47645.083 132000 290.82552 -13825.535 0 -13675.204 1189.2054 47561.221 Loop time of 158.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.546 ns/day, 43.930 hours/ns, 6.323 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 | 157.02 | 157.02 | 157.02 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25258 | 0.25258 | 0.25258 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.75668 | 0.75668 | 0.75668 | 0.0 | 0.48 Other | | 0.1163 | | | 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: 996741 ave 996741 max 996741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996741 Ave neighs/atom = 249.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412335341198, Press = 0.395136374792685 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 290.82552 -13825.535 0 -13675.204 1189.2054 47561.221 133000 296.23625 -13824.388 0 -13671.26 -1590.3747 47664.038 Loop time of 158.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.079 hours/ns, 6.302 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 | 157.8 | 157.8 | 157.8 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23179 | 0.23179 | 0.23179 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.57401 | 0.57401 | 0.57401 | 0.0 | 0.36 Other | | 0.07973 | | | 0.05 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: 998625 ave 998625 max 998625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998625 Ave neighs/atom = 249.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412213908163, Press = 0.654114433923706 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 296.23625 -13824.388 0 -13671.26 -1590.3747 47664.038 134000 290.08024 -13824.189 0 -13674.243 2263.0173 47525.932 Loop time of 158.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.062 hours/ns, 6.304 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 | 157.71 | 157.71 | 157.71 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19919 | 0.19919 | 0.19919 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.64403 | 0.64403 | 0.64403 | 0.0 | 0.41 Other | | 0.07184 | | | 0.05 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: 996414 ave 996414 max 996414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996414 Ave neighs/atom = 249.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413097721854, Press = -0.0611491250488469 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 290.08024 -13824.189 0 -13674.243 2263.0173 47525.932 135000 286.7464 -13825.015 0 -13676.793 -448.38055 47618.986 Loop time of 158.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.057 hours/ns, 6.305 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 | 157.55 | 157.55 | 157.55 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22004 | 0.22004 | 0.22004 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.67302 | 0.67302 | 0.67302 | 0.0 | 0.42 Other | | 0.1618 | | | 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: 999139 ave 999139 max 999139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999139 Ave neighs/atom = 249.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410664143544, Press = 0.693074324236393 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 286.7464 -13825.015 0 -13676.793 -448.38055 47618.986 136000 292.56824 -13825.62 0 -13674.388 343.7874 47591.561 Loop time of 160.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.537 ns/day, 44.680 hours/ns, 6.217 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 | 159.81 | 159.81 | 159.81 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28248 | 0.28248 | 0.28248 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.63773 | 0.63773 | 0.63773 | 0.0 | 0.40 Other | | 0.1217 | | | 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: 996776 ave 996776 max 996776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996776 Ave neighs/atom = 249.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41806312354, Press = 0.312058059680871 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 292.56824 -13825.62 0 -13674.388 343.7874 47591.561 137000 295.38443 -13824.411 0 -13671.724 -281.99549 47618.872 Loop time of 159.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.542 ns/day, 44.268 hours/ns, 6.275 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 | 158.36 | 158.36 | 158.36 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26052 | 0.26052 | 0.26052 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.60735 | 0.60735 | 0.60735 | 0.0 | 0.38 Other | | 0.1371 | | | 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: 997519 ave 997519 max 997519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997519 Ave neighs/atom = 249.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.427048655464, Press = 0.61017670244619 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 295.38443 -13824.411 0 -13671.724 -281.99549 47618.872 138000 294.82914 -13826.936 0 -13674.535 -42.642785 47604.527 Loop time of 158.983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.162 hours/ns, 6.290 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 | 158.04 | 158.04 | 158.04 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19148 | 0.19148 | 0.19148 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.63537 | 0.63537 | 0.63537 | 0.0 | 0.40 Other | | 0.1206 | | | 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: 997548 ave 997548 max 997548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997548 Ave neighs/atom = 249.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436911181629, Press = 0.15362232416727 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 294.82914 -13826.936 0 -13674.535 -42.642785 47604.527 139000 292.34741 -13825.788 0 -13674.67 661.29083 47580.825 Loop time of 158.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.009 hours/ns, 6.312 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 | 157.47 | 157.47 | 157.47 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28108 | 0.28108 | 0.28108 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.59566 | 0.59566 | 0.59566 | 0.0 | 0.38 Other | | 0.08414 | | | 0.05 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: 997737 ave 997737 max 997737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997737 Ave neighs/atom = 249.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423892947349, Press = 0.979372249754361 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 292.34741 -13825.788 0 -13674.67 661.29083 47580.825 140000 297.3901 -13824.752 0 -13671.028 -940.79619 47641.895 Loop time of 157.681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.548 ns/day, 43.800 hours/ns, 6.342 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 | 156.78 | 156.78 | 156.78 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19386 | 0.19386 | 0.19386 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.62109 | 0.62109 | 0.62109 | 0.0 | 0.39 Other | | 0.08682 | | | 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: 998016 ave 998016 max 998016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998016 Ave neighs/atom = 249.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408346040789, Press = 0.0924922671468927 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 297.3901 -13824.752 0 -13671.028 -940.79619 47641.895 141000 291.2192 -13824.472 0 -13673.937 1103.2474 47568.047 Loop time of 158.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.117 hours/ns, 6.296 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 | 157.77 | 157.77 | 157.77 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26074 | 0.26074 | 0.26074 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.71824 | 0.71824 | 0.71824 | 0.0 | 0.45 Other | | 0.06769 | | | 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: 996401 ave 996401 max 996401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996401 Ave neighs/atom = 249.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405782748365, Press = 0.663109662608327 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 291.2192 -13824.472 0 -13673.937 1103.2474 47568.047 142000 293.5941 -13825.087 0 -13673.324 -1102.2004 47645.604 Loop time of 158.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 43.998 hours/ns, 6.313 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 | 157.33 | 157.33 | 157.33 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2438 | 0.2438 | 0.2438 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.70457 | 0.70457 | 0.70457 | 0.0 | 0.44 Other | | 0.1123 | | | 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: 998079 ave 998079 max 998079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998079 Ave neighs/atom = 249.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391303826803, Press = 0.308893641826072 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 293.5941 -13825.087 0 -13673.324 -1102.2004 47645.604 143000 286.5863 -13824.86 0 -13676.72 1513.3598 47550.047 Loop time of 158.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.894 hours/ns, 6.328 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 | 157.02 | 157.02 | 157.02 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24884 | 0.24884 | 0.24884 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.63148 | 0.63148 | 0.63148 | 0.0 | 0.40 Other | | 0.1204 | | | 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: 996692 ave 996692 max 996692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996692 Ave neighs/atom = 249.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385839622581, Press = 0.52851112342671 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 286.5863 -13824.86 0 -13676.72 1513.3598 47550.047 144000 292.0942 -13824.528 0 -13673.542 -1342.629 47654.94 Loop time of 158.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.078 hours/ns, 6.302 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 | 157.52 | 157.52 | 157.52 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26481 | 0.26481 | 0.26481 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.77109 | 0.77109 | 0.77109 | 0.0 | 0.49 Other | | 0.1206 | | | 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: 998811 ave 998811 max 998811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998811 Ave neighs/atom = 249.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374877183298, Press = 0.441235466201223 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 292.0942 -13824.528 0 -13673.542 -1342.629 47654.94 145000 286.77344 -13826.551 0 -13678.315 1514.3085 47546.869 Loop time of 159.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.542 ns/day, 44.320 hours/ns, 6.268 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 | 158.53 | 158.53 | 158.53 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26972 | 0.26972 | 0.26972 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.68574 | 0.68574 | 0.68574 | 0.0 | 0.43 Other | | 0.06415 | | | 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: 996396 ave 996396 max 996396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996396 Ave neighs/atom = 249.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36333618472, Press = 0.362402655659651 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 286.77344 -13826.551 0 -13678.315 1514.3085 47546.869 146000 294.50709 -13826.28 0 -13674.046 -1291.0183 47649.748 Loop time of 159.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.542 ns/day, 44.281 hours/ns, 6.273 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 | 158.38 | 158.38 | 158.38 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25285 | 0.25285 | 0.25285 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.60415 | 0.60415 | 0.60415 | 0.0 | 0.38 Other | | 0.1779 | | | 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: 998401 ave 998401 max 998401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998401 Ave neighs/atom = 249.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3662435425, Press = 0.53561586876124 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 294.50709 -13826.28 0 -13674.046 -1291.0183 47649.748 147000 295.89229 -13825.098 0 -13672.148 992.89853 47572.982 Loop time of 158.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.164 hours/ns, 6.290 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 | 158.09 | 158.09 | 158.09 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20726 | 0.20726 | 0.20726 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.62375 | 0.62375 | 0.62375 | 0.0 | 0.39 Other | | 0.06728 | | | 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: 996305 ave 996305 max 996305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996305 Ave neighs/atom = 249.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373046743864, Press = 0.220932790945134 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 295.89229 -13825.098 0 -13672.148 992.89853 47572.982 148000 288.81285 -13823.953 0 -13674.663 -932.24414 47639.835 Loop time of 157.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.549 ns/day, 43.749 hours/ns, 6.349 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 | 156.48 | 156.48 | 156.48 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19431 | 0.19431 | 0.19431 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.71532 | 0.71532 | 0.71532 | 0.0 | 0.45 Other | | 0.1113 | | | 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: 998302 ave 998302 max 998302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998302 Ave neighs/atom = 249.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37640888795, Press = 0.687223819078629 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 288.81285 -13823.953 0 -13674.663 -932.24414 47639.835 149000 301.02806 -13821.278 0 -13665.674 619.03533 47594.758 Loop time of 157.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.840 hours/ns, 6.336 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 | 156.83 | 156.83 | 156.83 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26035 | 0.26035 | 0.26035 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.62619 | 0.62619 | 0.62619 | 0.0 | 0.40 Other | | 0.1039 | | | 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: 996656 ave 996656 max 996656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996656 Ave neighs/atom = 249.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382141394627, Press = 0.018187564156027 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 301.02806 -13821.278 0 -13665.674 619.03533 47594.758 150000 295.39446 -13827.893 0 -13675.2 -468.69645 47615.897 Loop time of 158.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.039 hours/ns, 6.308 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 | 157.45 | 157.45 | 157.45 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32178 | 0.32178 | 0.32178 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.63899 | 0.63899 | 0.63899 | 0.0 | 0.40 Other | | 0.1327 | | | 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: 998279 ave 998279 max 998279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998279 Ave neighs/atom = 249.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.393020398713, Press = 0.874501087468176 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 295.39446 -13827.893 0 -13675.2 -468.69645 47615.897 151000 294.86414 -13821.717 0 -13669.299 -190.76276 47620.92 Loop time of 159.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.171 hours/ns, 6.289 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 | 158.08 | 158.08 | 158.08 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23154 | 0.23154 | 0.23154 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55744 | 0.55744 | 0.55744 | 0.0 | 0.35 Other | | 0.1487 | | | 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: 997156 ave 997156 max 997156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997156 Ave neighs/atom = 249.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400386765465, Press = 0.200229956316145 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 294.86414 -13821.717 0 -13669.299 -190.76276 47620.92 152000 297.45617 -13828.167 0 -13674.408 142.44073 47596.114 Loop time of 159.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.390 hours/ns, 6.258 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 | 158.83 | 158.83 | 158.83 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.72739 | 0.72739 | 0.72739 | 0.0 | 0.46 Other | | 0.09274 | | | 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: 998007 ave 998007 max 998007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998007 Ave neighs/atom = 249.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.404288347035, Press = 0.557839497209842 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 297.45617 -13828.167 0 -13674.408 142.44073 47596.114 153000 293.31615 -13825.813 0 -13674.195 -526.55105 47623.245 Loop time of 158.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.076 hours/ns, 6.302 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 | 157.64 | 157.64 | 157.64 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30132 | 0.30132 | 0.30132 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.61174 | 0.61174 | 0.61174 | 0.0 | 0.39 Other | | 0.1163 | | | 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: 997681 ave 997681 max 997681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997681 Ave neighs/atom = 249.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402978338188, Press = 0.280264718164663 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 293.31615 -13825.813 0 -13674.195 -526.55105 47623.245 154000 291.63887 -13824.521 0 -13673.77 994.58472 47571.495 Loop time of 158.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.544 ns/day, 44.135 hours/ns, 6.294 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 | 157.98 | 157.98 | 157.98 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19601 | 0.19601 | 0.19601 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.5671 | 0.5671 | 0.5671 | 0.0 | 0.36 Other | | 0.1417 | | | 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: 997196 ave 997196 max 997196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997196 Ave neighs/atom = 249.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391684193291, Press = 0.517898182575003 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 291.63887 -13824.521 0 -13673.77 994.58472 47571.495 155000 295.47179 -13827.211 0 -13674.478 -2278.088 47681.995 Loop time of 159.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.182 hours/ns, 6.287 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 | 157.89 | 157.89 | 157.89 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23261 | 0.23261 | 0.23261 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.84417 | 0.84417 | 0.84417 | 0.0 | 0.53 Other | | 0.08848 | | | 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: 997883 ave 997883 max 997883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997883 Ave neighs/atom = 249.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392799660992, Press = 0.280379413014242 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 295.47179 -13827.211 0 -13674.478 -2278.088 47681.995 156000 287.6285 -13824.735 0 -13676.057 2342.2103 47520.513 Loop time of 158.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.546 ns/day, 43.964 hours/ns, 6.318 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 | 157.12 | 157.12 | 157.12 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28584 | 0.28584 | 0.28584 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.71297 | 0.71297 | 0.71297 | 0.0 | 0.45 Other | | 0.1493 | | | 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: 996173 ave 996173 max 996173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996173 Ave neighs/atom = 249.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37701613769, Press = 0.353748743788456 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 287.6285 -13824.735 0 -13676.057 2342.2103 47520.513 157000 288.4575 -13824.879 0 -13675.772 -1022.3649 47639.763 Loop time of 159.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.543 ns/day, 44.207 hours/ns, 6.284 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 | 158.01 | 158.01 | 158.01 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31789 | 0.31789 | 0.31789 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.73763 | 0.73763 | 0.73763 | 0.0 | 0.46 Other | | 0.07602 | | | 0.05 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: 1.00005e+06 ave 1.00005e+06 max 1.00005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1000046 Ave neighs/atom = 250.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376775729383, Press = 0.478769461036373 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 288.4575 -13824.879 0 -13675.772 -1022.3649 47639.763 158000 296.42346 -13820.522 0 -13667.298 738.9416 47591.714 Loop time of 157.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.854 hours/ns, 6.334 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 | 156.81 | 156.81 | 156.81 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30081 | 0.30081 | 0.30081 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.62977 | 0.62977 | 0.62977 | 0.0 | 0.40 Other | | 0.1365 | | | 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: 997790 ave 997790 max 997790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997790 Ave neighs/atom = 249.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377596899988, Press = 0.330172226569367 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 296.42346 -13820.522 0 -13667.298 738.9416 47591.714 159000 293.43542 -13825.252 0 -13673.572 -641.57097 47627.838 Loop time of 159.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.541 ns/day, 44.354 hours/ns, 6.263 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 | 158.7 | 158.7 | 158.7 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21265 | 0.21265 | 0.21265 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.66617 | 0.66617 | 0.66617 | 0.0 | 0.42 Other | | 0.09259 | | | 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: 998552 ave 998552 max 998552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998552 Ave neighs/atom = 249.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382419644698, Press = 0.506184919515981 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 293.43542 -13825.252 0 -13673.572 -641.57097 47627.838 160000 291.64789 -13822.305 0 -13671.549 1043.6209 47574.593 Loop time of 157.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.548 ns/day, 43.829 hours/ns, 6.338 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 | 156.8 | 156.8 | 156.8 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20302 | 0.20302 | 0.20302 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.71104 | 0.71104 | 0.71104 | 0.0 | 0.45 Other | | 0.07095 | | | 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: 996938 ave 996938 max 996938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996938 Ave neighs/atom = 249.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37373063788, Press = 0.0658004717673066 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 291.64789 -13822.305 0 -13671.549 1043.6209 47574.593 161000 285.62855 -13824.672 0 -13677.027 -468.95418 47620.372 Loop time of 158.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.547 ns/day, 43.913 hours/ns, 6.326 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 | 157.07 | 157.07 | 157.07 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26382 | 0.26382 | 0.26382 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.67094 | 0.67094 | 0.67094 | 0.0 | 0.42 Other | | 0.07918 | | | 0.05 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: 999180 ave 999180 max 999180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999180 Ave neighs/atom = 249.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377861047694, Press = 0.962431137751685 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 285.62855 -13824.672 0 -13677.027 -468.95418 47620.372 162000 298.62313 -13826.616 0 -13672.254 -220.31168 47612.397 Loop time of 125.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.688 ns/day, 34.863 hours/ns, 7.968 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 | 124.79 | 124.79 | 124.79 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11794 | 0.11794 | 0.11794 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.48482 | 0.48482 | 0.48482 | 0.0 | 0.39 Other | | 0.1161 | | | 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: 997275 ave 997275 max 997275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997275 Ave neighs/atom = 249.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380778853809, Press = 0.145062859484468 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 298.62313 -13826.616 0 -13672.254 -220.31168 47612.397 163000 293.98574 -13824.492 0 -13672.527 313.04525 47597.012 Loop time of 123.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.242 hours/ns, 8.112 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 | 122.39 | 122.39 | 122.39 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18686 | 0.18686 | 0.18686 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.61921 | 0.61921 | 0.61921 | 0.0 | 0.50 Other | | 0.07526 | | | 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: 997390 ave 997390 max 997390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997390 Ave neighs/atom = 249.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383335497471, Press = 0.605566318607001 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 293.98574 -13824.492 0 -13672.527 313.04525 47597.012 164000 293.85622 -13822.994 0 -13671.097 -528.85802 47630.307 Loop time of 124.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.602 hours/ns, 8.028 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 | 123.8 | 123.8 | 123.8 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13922 | 0.13922 | 0.13922 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.55244 | 0.55244 | 0.55244 | 0.0 | 0.44 Other | | 0.08038 | | | 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: 997656 ave 997656 max 997656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997656 Ave neighs/atom = 249.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395121057232, Press = 0.201561316632895 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 293.85622 -13822.994 0 -13671.097 -528.85802 47630.307 165000 295.24302 -13824.081 0 -13671.466 923.26099 47574.944 Loop time of 123.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.361 hours/ns, 8.084 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 | 122.86 | 122.86 | 122.86 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15798 | 0.15798 | 0.15798 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57153 | 0.57153 | 0.57153 | 0.0 | 0.46 Other | | 0.116 | | | 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: 997370 ave 997370 max 997370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997370 Ave neighs/atom = 249.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392973565104, Press = 0.610842641476985 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 295.24302 -13824.081 0 -13671.466 923.26099 47574.944 166000 290.86142 -13824.981 0 -13674.631 -2218.5772 47683.287 Loop time of 122.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.138 hours/ns, 8.137 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 | 122.12 | 122.12 | 122.12 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.5534 | 0.5534 | 0.5534 | 0.0 | 0.45 Other | | 0.09624 | | | 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: 998317 ave 998317 max 998317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998317 Ave neighs/atom = 249.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391889803503, Press = 0.0924132956102126 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 290.86142 -13824.981 0 -13674.631 -2218.5772 47683.287 167000 292.0534 -13822.2 0 -13671.235 2217.9032 47533.513 Loop time of 123.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.307 hours/ns, 8.097 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 | 122.77 | 122.77 | 122.77 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17504 | 0.17504 | 0.17504 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46394 | 0.46394 | 0.46394 | 0.0 | 0.38 Other | | 0.09569 | | | 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: 996414 ave 996414 max 996414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996414 Ave neighs/atom = 249.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392772388317, Press = 0.600706628641102 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 292.0534 -13822.2 0 -13671.235 2217.9032 47533.513 168000 292.37942 -13825.047 0 -13673.913 -1101.1168 47643.459 Loop time of 123.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.369 hours/ns, 8.082 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 | 122.95 | 122.95 | 122.95 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18398 | 0.18398 | 0.18398 | 0.0 | 0.15 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.49784 | 0.49784 | 0.49784 | 0.0 | 0.40 Other | | 0.09213 | | | 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: 999485 ave 999485 max 999485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999485 Ave neighs/atom = 249.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3931893811, Press = 0.373934027891988 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 292.37942 -13825.047 0 -13673.913 -1101.1168 47643.459 169000 289.73211 -13823.573 0 -13673.807 1129.004 47567.576 Loop time of 123.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.177 hours/ns, 8.128 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 | 122.35 | 122.35 | 122.35 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18769 | 0.18769 | 0.18769 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41578 | 0.41578 | 0.41578 | 0.0 | 0.34 Other | | 0.08351 | | | 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: 996986 ave 996986 max 996986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996986 Ave neighs/atom = 249.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403737373223, Press = 0.380339124962845 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 289.73211 -13823.573 0 -13673.807 1129.004 47567.576 170000 292.44992 -13822.616 0 -13671.445 -1202.4647 47654.317 Loop time of 123.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.189 hours/ns, 8.125 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 | 122.39 | 122.39 | 122.39 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12556 | 0.12556 | 0.12556 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.51559 | 0.51559 | 0.51559 | 0.0 | 0.42 Other | | 0.05056 | | | 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: 998490 ave 998490 max 998490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998490 Ave neighs/atom = 249.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400194139026, Press = 0.502013815009686 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 292.44992 -13822.616 0 -13671.445 -1202.4647 47654.317 171000 299.42848 -13829.075 0 -13674.297 1487.8572 47546.388 Loop time of 123.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.404 hours/ns, 8.074 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 | 123.21 | 123.21 | 123.21 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18382 | 0.18382 | 0.18382 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38807 | 0.38807 | 0.38807 | 0.0 | 0.31 Other | | 0.07602 | | | 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: 996388 ave 996388 max 996388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996388 Ave neighs/atom = 249.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399308046236, Press = 0.143420460347416 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 299.42848 -13829.075 0 -13674.297 1487.8572 47546.388 172000 290.77481 -13822.932 0 -13672.627 -1525.6902 47664.643 Loop time of 101.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.063 hours/ns, 9.898 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 | 100.25 | 100.25 | 100.25 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17847 | 0.17847 | 0.17847 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.48896 | 0.48896 | 0.48896 | 0.0 | 0.48 Other | | 0.1114 | | | 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: 998329 ave 998329 max 998329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998329 Ave neighs/atom = 249.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.396896606993, Press = 0.857305168287775 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 290.77481 -13822.932 0 -13672.627 -1525.6902 47664.643 173000 293.56639 -13826.708 0 -13674.96 275.98376 47592.826 Loop time of 95.3644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.906 ns/day, 26.490 hours/ns, 10.486 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 | 94.749 | 94.749 | 94.749 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.16 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.38199 | 0.38199 | 0.38199 | 0.0 | 0.40 Other | | 0.08294 | | | 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: 995949 ave 995949 max 995949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995949 Ave neighs/atom = 248.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39957587854, Press = 0.208646442413189 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 293.56639 -13826.708 0 -13674.96 275.98376 47592.826 174000 299.92862 -13822.801 0 -13667.765 72.212673 47611.381 Loop time of 96.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.740 hours/ns, 10.388 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 | 95.684 | 95.684 | 95.684 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41308 | 0.41308 | 0.41308 | 0.0 | 0.43 Other | | 0.0591 | | | 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: 997251 ave 997251 max 997251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997251 Ave neighs/atom = 249.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407401287265, Press = 0.543551081516583 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 299.92862 -13822.801 0 -13667.765 72.212673 47611.381 175000 292.13748 -13825.853 0 -13674.844 -479.16104 47621.576 Loop time of 96.4913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.803 hours/ns, 10.364 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 | 95.889 | 95.889 | 95.889 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42206 | 0.42206 | 0.42206 | 0.0 | 0.44 Other | | 0.06293 | | | 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: 997076 ave 997076 max 997076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997076 Ave neighs/atom = 249.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410926192407, Press = 0.236213284872213 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 292.13748 -13825.853 0 -13674.844 -479.16104 47621.576 176000 292.90452 -13820.919 0 -13669.514 1431.5949 47565.588 Loop time of 96.5884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.830 hours/ns, 10.353 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 | 95.981 | 95.981 | 95.981 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37702 | 0.37702 | 0.37702 | 0.0 | 0.39 Other | | 0.07568 | | | 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: 997218 ave 997218 max 997218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997218 Ave neighs/atom = 249.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419323352799, Press = 0.62015392631172 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 292.90452 -13820.919 0 -13669.514 1431.5949 47565.588 177000 291.68121 -13825.5 0 -13674.727 -2769.1493 47703.659 Loop time of 96.9203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.922 hours/ns, 10.318 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 | 96.307 | 96.307 | 96.307 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15485 | 0.15485 | 0.15485 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.39034 | 0.39034 | 0.39034 | 0.0 | 0.40 Other | | 0.06787 | | | 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: 998745 ave 998745 max 998745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998745 Ave neighs/atom = 249.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417422246179, Press = 0.155141116068019 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 291.68121 -13825.5 0 -13674.727 -2769.1493 47703.659 178000 298.37343 -13823.281 0 -13669.048 1652.0343 47552.805 Loop time of 96.1884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.719 hours/ns, 10.396 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 | 95.561 | 95.561 | 95.561 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13405 | 0.13405 | 0.13405 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38081 | 0.38081 | 0.38081 | 0.0 | 0.40 Other | | 0.1122 | | | 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: 995294 ave 995294 max 995294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995294 Ave neighs/atom = 248.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421436593695, Press = 0.453420572974857 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 298.37343 -13823.281 0 -13669.048 1652.0343 47552.805 179000 293.32687 -13826.548 0 -13674.924 -1146.8038 47642.679 Loop time of 96.4862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.802 hours/ns, 10.364 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 | 95.859 | 95.859 | 95.859 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43399 | 0.43399 | 0.43399 | 0.0 | 0.45 Other | | 0.07136 | | | 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: 999049 ave 999049 max 999049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999049 Ave neighs/atom = 249.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430821430618, Press = 0.42380980336073 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 293.32687 -13826.548 0 -13674.924 -1146.8038 47642.679 180000 293.89705 -13824.762 0 -13672.844 1116.2292 47567.823 Loop time of 95.0595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.405 hours/ns, 10.520 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 | 94.518 | 94.518 | 94.518 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11598 | 0.11598 | 0.11598 | 0.0 | 0.12 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.35178 | 0.35178 | 0.35178 | 0.0 | 0.37 Other | | 0.07383 | | | 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: 996728 ave 996728 max 996728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996728 Ave neighs/atom = 249.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426785422072, Press = 0.301249716773895 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 293.89705 -13824.762 0 -13672.844 1116.2292 47567.823 181000 287.67139 -13826.938 0 -13678.237 -1043.7621 47637.129 Loop time of 97.1465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.985 hours/ns, 10.294 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 | 96.524 | 96.524 | 96.524 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.15 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39525 | 0.39525 | 0.39525 | 0.0 | 0.41 Other | | 0.08027 | | | 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: 998313 ave 998313 max 998313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998313 Ave neighs/atom = 249.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413163254191, Press = 0.566595128069713 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 287.67139 -13826.938 0 -13678.237 -1043.7621 47637.129 182000 289.33327 -13825.533 0 -13675.973 1552.9253 47548.297 Loop time of 95.5813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.904 ns/day, 26.550 hours/ns, 10.462 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 | 94.934 | 94.934 | 94.934 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44375 | 0.44375 | 0.44375 | 0.0 | 0.46 Other | | 0.05024 | | | 0.05 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: 996934 ave 996934 max 996934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996934 Ave neighs/atom = 249.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414117556255, Press = 0.143614255612356 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 289.33327 -13825.533 0 -13675.973 1552.9253 47548.297 183000 291.5685 -13824.179 0 -13673.464 -1053.5347 47645.124 Loop time of 95.3167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.906 ns/day, 26.477 hours/ns, 10.491 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 | 94.645 | 94.645 | 94.645 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16976 | 0.16976 | 0.16976 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4349 | 0.4349 | 0.4349 | 0.0 | 0.46 Other | | 0.06656 | | | 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: 998180 ave 998180 max 998180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998180 Ave neighs/atom = 249.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418731163241, Press = 0.738858173733782 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 291.5685 -13824.179 0 -13673.464 -1053.5347 47645.124 184000 290.82852 -13826.751 0 -13676.418 170.58341 47595.249 Loop time of 96.9015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.917 hours/ns, 10.320 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 | 96.305 | 96.305 | 96.305 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39421 | 0.39421 | 0.39421 | 0.0 | 0.41 Other | | 0.05131 | | | 0.05 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: 996570 ave 996570 max 996570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996570 Ave neighs/atom = 249.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417432500208, Press = 0.287734071382454 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 290.82852 -13826.751 0 -13676.418 170.58341 47595.249 185000 300.25146 -13825.023 0 -13669.82 10.535504 47607.291 Loop time of 96.3071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.752 hours/ns, 10.383 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 | 95.702 | 95.702 | 95.702 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13746 | 0.13746 | 0.13746 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40092 | 0.40092 | 0.40092 | 0.0 | 0.42 Other | | 0.06709 | | | 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: 998077 ave 998077 max 998077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998077 Ave neighs/atom = 249.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426579979097, Press = 0.495643328708739 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 300.25146 -13825.023 0 -13669.82 10.535504 47607.291 186000 296.90404 -13829.611 0 -13676.138 -550.47132 47617.281 Loop time of 97.5479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.097 hours/ns, 10.251 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 | 97 | 97 | 97 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36874 | 0.36874 | 0.36874 | 0.0 | 0.38 Other | | 0.06028 | | | 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: 998704 ave 998704 max 998704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998704 Ave neighs/atom = 249.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42516362598, Press = 0.282255490953429 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 296.90404 -13829.611 0 -13676.138 -550.47132 47617.281 187000 294.79122 -13826.21 0 -13673.829 1104.957 47565.5 Loop time of 96.3697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.769 hours/ns, 10.377 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 | 95.817 | 95.817 | 95.817 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36008 | 0.36008 | 0.36008 | 0.0 | 0.37 Other | | 0.06694 | | | 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: 996845 ave 996845 max 996845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996845 Ave neighs/atom = 249.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421629934741, Press = 0.567976377613627 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 294.79122 -13826.21 0 -13673.829 1104.957 47565.5 188000 296.67767 -13824.123 0 -13670.767 -1894.1989 47677.112 Loop time of 95.8649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.629 hours/ns, 10.431 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 | 95.364 | 95.364 | 95.364 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12062 | 0.12062 | 0.12062 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32598 | 0.32598 | 0.32598 | 0.0 | 0.34 Other | | 0.05444 | | | 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: 997956 ave 997956 max 997956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997956 Ave neighs/atom = 249.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414802470612, Press = 0.185628355855377 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 296.67767 -13824.123 0 -13670.767 -1894.1989 47677.112 189000 291.30725 -13822.314 0 -13671.734 1872.465 47545.902 Loop time of 95.0618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.406 hours/ns, 10.519 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 | 94.486 | 94.486 | 94.486 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38068 | 0.38068 | 0.38068 | 0.0 | 0.40 Other | | 0.07434 | | | 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: 995577 ave 995577 max 995577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 995577 Ave neighs/atom = 248.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414314023471, Press = 0.502712478085832 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 291.30725 -13822.314 0 -13671.734 1872.465 47545.902 190000 290.91121 -13825.673 0 -13675.298 -1296.9951 47649.154 Loop time of 95.8653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.629 hours/ns, 10.431 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 | 95.31 | 95.31 | 95.31 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35072 | 0.35072 | 0.35072 | 0.0 | 0.37 Other | | 0.0789 | | | 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: 999164 ave 999164 max 999164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 999164 Ave neighs/atom = 249.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41705596495, Press = 0.355747463837399 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 290.91121 -13825.673 0 -13675.298 -1296.9951 47649.154 191000 297.13956 -13823.065 0 -13669.47 936.94585 47578.195 Loop time of 95.3579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.906 ns/day, 26.488 hours/ns, 10.487 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 | 94.811 | 94.811 | 94.811 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34421 | 0.34421 | 0.34421 | 0.0 | 0.36 Other | | 0.07431 | | | 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: 997499 ave 997499 max 997499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997499 Ave neighs/atom = 249.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418588448766, Press = 0.399260206701899 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 297.13956 -13823.065 0 -13669.47 936.94585 47578.195 192000 293.48037 -13826.841 0 -13675.137 -502.08277 47619.757 Loop time of 95.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.636 hours/ns, 10.429 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 | 95.261 | 95.261 | 95.261 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.399 | 0.399 | 0.399 | 0.0 | 0.42 Other | | 0.07857 | | | 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: 997994 ave 997994 max 997994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997994 Ave neighs/atom = 249.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42483054354, Press = 0.398118180499546 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 293.48037 -13826.841 0 -13675.137 -502.08277 47619.757 193000 303.86587 -13826 0 -13668.928 79.946338 47605.267 Loop time of 97.0357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.954 hours/ns, 10.305 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 | 96.283 | 96.283 | 96.283 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.54538 | 0.54538 | 0.54538 | 0.0 | 0.56 Other | | 0.08008 | | | 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: 997037 ave 997037 max 997037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997037 Ave neighs/atom = 249.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429084928169, Press = 0.361402667727119 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 303.86587 -13826 0 -13668.928 79.946338 47605.267 194000 289.98836 -13827.459 0 -13677.561 -302.80728 47610.488 Loop time of 96.4255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.896 ns/day, 26.785 hours/ns, 10.371 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 | 95.767 | 95.767 | 95.767 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18267 | 0.18267 | 0.18267 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39707 | 0.39707 | 0.39707 | 0.0 | 0.41 Other | | 0.07923 | | | 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: 997566 ave 997566 max 997566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997566 Ave neighs/atom = 249.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431071544894, Press = 0.413805968353065 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 289.98836 -13827.459 0 -13677.561 -302.80728 47610.488 195000 294.91586 -13826.445 0 -13674 63.927918 47600.284 Loop time of 95.3227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.906 ns/day, 26.479 hours/ns, 10.491 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 | 94.643 | 94.643 | 94.643 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17788 | 0.17788 | 0.17788 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43917 | 0.43917 | 0.43917 | 0.0 | 0.46 Other | | 0.06216 | | | 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: 997608 ave 997608 max 997608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997608 Ave neighs/atom = 249.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433291508692, Press = 0.248416908982095 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 294.91586 -13826.445 0 -13674 63.927918 47600.284 196000 293.48341 -13825.525 0 -13673.82 -116.05879 47608.679 Loop time of 95.8636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.901 ns/day, 26.629 hours/ns, 10.431 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 | 95.32 | 95.32 | 95.32 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12871 | 0.12871 | 0.12871 | 0.0 | 0.13 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.32872 | 0.32872 | 0.32872 | 0.0 | 0.34 Other | | 0.08644 | | | 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: 998376 ave 998376 max 998376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998376 Ave neighs/atom = 249.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436820417431, Press = 0.57294108503595 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 293.48341 -13825.525 0 -13673.82 -116.05879 47608.679 197000 291.09099 -13825.203 0 -13674.735 -176.67949 47611.085 Loop time of 91.0762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.299 hours/ns, 10.980 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 | 90.559 | 90.559 | 90.559 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34988 | 0.34988 | 0.34988 | 0.0 | 0.38 Other | | 0.05439 | | | 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: 997434 ave 997434 max 997434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997434 Ave neighs/atom = 249.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436313452808, Press = 0.0391648634468525 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 291.09099 -13825.203 0 -13674.735 -176.67949 47611.085 198000 296.51612 -13822.879 0 -13669.607 639.53387 47589.618 Loop time of 62.4505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.347 hours/ns, 16.013 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 | 62.061 | 62.061 | 62.061 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075228 | 0.075228 | 0.075228 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26033 | 0.26033 | 0.26033 | 0.0 | 0.42 Other | | 0.05372 | | | 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: 997225 ave 997225 max 997225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997225 Ave neighs/atom = 249.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436226960264, Press = 0.589576391320819 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 296.51612 -13822.879 0 -13669.607 639.53387 47589.618 199000 291.50939 -13825.174 0 -13674.49 -602.04234 47626.681 Loop time of 62.233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.287 hours/ns, 16.069 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 | 61.827 | 61.827 | 61.827 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12448 | 0.12448 | 0.12448 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24435 | 0.24435 | 0.24435 | 0.0 | 0.39 Other | | 0.03757 | | | 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: 998171 ave 998171 max 998171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998171 Ave neighs/atom = 249.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443840101915, Press = 0.218567831809044 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 291.50939 -13825.174 0 -13674.49 -602.04234 47626.681 200000 298.94375 -13822.031 0 -13667.503 728.61097 47588.87 Loop time of 64.2752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.854 hours/ns, 15.558 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 | 63.835 | 63.835 | 63.835 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084694 | 0.084694 | 0.084694 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3166 | 0.3166 | 0.3166 | 0.0 | 0.49 Other | | 0.03875 | | | 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: 997260 ave 997260 max 997260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997260 Ave neighs/atom = 249.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448148242914, Press = 0.450157033019086 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 298.94375 -13822.031 0 -13667.503 728.61097 47588.87 201000 295.23865 -13826.328 0 -13673.716 -697.16973 47628.583 Loop time of 62.4064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.335 hours/ns, 16.024 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 | 61.983 | 61.983 | 61.983 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099591 | 0.099591 | 0.099591 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28576 | 0.28576 | 0.28576 | 0.0 | 0.46 Other | | 0.03771 | | | 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: 998558 ave 998558 max 998558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998558 Ave neighs/atom = 249.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44738438904, Press = 0.330256684348962 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 295.23865 -13826.328 0 -13673.716 -697.16973 47628.583 202000 289.67359 -13823.304 0 -13673.568 699.76065 47583.726 Loop time of 62.2769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.299 hours/ns, 16.057 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 | 61.838 | 61.838 | 61.838 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099908 | 0.099908 | 0.099908 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27712 | 0.27712 | 0.27712 | 0.0 | 0.44 Other | | 0.06204 | | | 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: 996846 ave 996846 max 996846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996846 Ave neighs/atom = 249.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447350656706, Press = 0.332686097941129 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 289.67359 -13823.304 0 -13673.568 699.76065 47583.726 203000 290.94263 -13827.684 0 -13677.293 -624.74167 47621.014 Loop time of 62.7023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.417 hours/ns, 15.948 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 | 62.295 | 62.295 | 62.295 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083714 | 0.083714 | 0.083714 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26923 | 0.26923 | 0.26923 | 0.0 | 0.43 Other | | 0.05422 | | | 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: 998497 ave 998497 max 998497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998497 Ave neighs/atom = 249.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445952958049, Press = 0.379116265041036 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 290.94263 -13827.684 0 -13677.293 -624.74167 47621.014 204000 298.82372 -13826.414 0 -13671.948 1211.9758 47561.988 Loop time of 62.2398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.289 hours/ns, 16.067 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 | 61.836 | 61.836 | 61.836 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082358 | 0.082358 | 0.082358 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26806 | 0.26806 | 0.26806 | 0.0 | 0.43 Other | | 0.053 | | | 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: 997160 ave 997160 max 997160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997160 Ave neighs/atom = 249.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438937181523, Press = 0.195307250358804 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 298.82372 -13826.414 0 -13671.948 1211.9758 47561.988 205000 292.38529 -13827.997 0 -13676.859 -1230.5267 47642.264 Loop time of 61.9694 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.214 hours/ns, 16.137 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 | 61.609 | 61.609 | 61.609 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065395 | 0.065395 | 0.065395 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26644 | 0.26644 | 0.26644 | 0.0 | 0.43 Other | | 0.02802 | | | 0.05 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: 998718 ave 998718 max 998718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998718 Ave neighs/atom = 249.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430418725803, Press = 0.584541756728932 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 292.38529 -13827.997 0 -13676.859 -1230.5267 47642.264 206000 293.89811 -13824.935 0 -13673.016 539.43374 47587.348 Loop time of 63.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.536 hours/ns, 15.840 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 | 62.679 | 62.679 | 62.679 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084085 | 0.084085 | 0.084085 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31338 | 0.31338 | 0.31338 | 0.0 | 0.50 Other | | 0.05464 | | | 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: 996534 ave 996534 max 996534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996534 Ave neighs/atom = 249.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433062239103, Press = 0.115449831262509 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 293.89811 -13824.935 0 -13673.016 539.43374 47587.348 207000 293.46166 -13824.905 0 -13673.211 -107.31694 47610.313 Loop time of 62.418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.338 hours/ns, 16.021 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 | 62.086 | 62.086 | 62.086 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066818 | 0.066818 | 0.066818 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23602 | 0.23602 | 0.23602 | 0.0 | 0.38 Other | | 0.02932 | | | 0.05 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: 997559 ave 997559 max 997559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997559 Ave neighs/atom = 249.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430450788119, Press = 0.449795784628421 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 293.46166 -13824.905 0 -13673.211 -107.31694 47610.313 208000 295.45909 -13826.813 0 -13674.087 -40.419791 47605.366 Loop time of 61.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.395 ns/day, 17.205 hours/ns, 16.145 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 | 61.569 | 61.569 | 61.569 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074617 | 0.074617 | 0.074617 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25858 | 0.25858 | 0.25858 | 0.0 | 0.42 Other | | 0.03703 | | | 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: 996966 ave 996966 max 996966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996966 Ave neighs/atom = 249.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.427129146912, Press = 0.291324703155971 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 295.45909 -13826.813 0 -13674.087 -40.419791 47605.366 209000 291.64171 -13824.273 0 -13673.521 123.30196 47602.297 Loop time of 62.5008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.361 hours/ns, 16.000 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 | 62.078 | 62.078 | 62.078 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099658 | 0.099658 | 0.099658 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28549 | 0.28549 | 0.28549 | 0.0 | 0.46 Other | | 0.03745 | | | 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: 997642 ave 997642 max 997642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997642 Ave neighs/atom = 249.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426369310171, Press = 0.384743429702607 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 291.64171 -13824.273 0 -13673.521 123.30196 47602.297 210000 287.10929 -13828.703 0 -13680.293 -252.28722 47603.592 Loop time of 63.2583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.572 hours/ns, 15.808 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 | 62.844 | 62.844 | 62.844 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084095 | 0.084095 | 0.084095 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29167 | 0.29167 | 0.29167 | 0.0 | 0.46 Other | | 0.03828 | | | 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: 998218 ave 998218 max 998218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998218 Ave neighs/atom = 249.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418604710734, Press = 0.224087835710089 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 287.10929 -13828.703 0 -13680.293 -252.28722 47603.592 211000 298.55328 -13827.275 0 -13672.95 319.43525 47591.631 Loop time of 62.4441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.346 hours/ns, 16.014 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 | 61.994 | 61.994 | 61.994 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13187 | 0.13187 | 0.13187 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26066 | 0.26066 | 0.26066 | 0.0 | 0.42 Other | | 0.05752 | | | 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: 997704 ave 997704 max 997704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997704 Ave neighs/atom = 249.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.412261169548, Press = 0.433561512625673 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 298.55328 -13827.275 0 -13672.95 319.43525 47591.631 212000 287.7353 -13829.049 0 -13680.316 -1376.0146 47644.161 Loop time of 62.481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.356 hours/ns, 16.005 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 | 62.069 | 62.069 | 62.069 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082093 | 0.082093 | 0.082093 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2933 | 0.2933 | 0.2933 | 0.0 | 0.47 Other | | 0.03707 | | | 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: 997566 ave 997566 max 997566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997566 Ave neighs/atom = 249.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405364442372, Press = 0.105055045711967 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 287.7353 -13829.049 0 -13680.316 -1376.0146 47644.161 213000 291.07458 -13823.632 0 -13673.172 1650.3037 47550.628 Loop time of 62.394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.332 hours/ns, 16.027 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 | 61.995 | 61.995 | 61.995 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091281 | 0.091281 | 0.091281 | 0.0 | 0.15 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.25382 | 0.25382 | 0.25382 | 0.0 | 0.41 Other | | 0.05392 | | | 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: 996479 ave 996479 max 996479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996479 Ave neighs/atom = 249.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39436945576, Press = 0.465439987663096 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 291.07458 -13823.632 0 -13673.172 1650.3037 47550.628 214000 292.45978 -13826.218 0 -13675.043 -1697.7357 47663.873 Loop time of 62.0517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.237 hours/ns, 16.116 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 | 61.648 | 61.648 | 61.648 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25102 | 0.25102 | 0.25102 | 0.0 | 0.40 Other | | 0.04524 | | | 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: 998963 ave 998963 max 998963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998963 Ave neighs/atom = 249.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392323450152, Press = 0.211402823927768 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 292.45978 -13826.218 0 -13675.043 -1697.7357 47663.873 215000 296.9995 -13826.218 0 -13672.696 1391.6361 47555.552 Loop time of 61.8465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.180 hours/ns, 16.169 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 | 61.451 | 61.451 | 61.451 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08281 | 0.08281 | 0.08281 | 0.0 | 0.13 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.26702 | 0.26702 | 0.26702 | 0.0 | 0.43 Other | | 0.04525 | | | 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: 996266 ave 996266 max 996266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996266 Ave neighs/atom = 249.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382600590301, Press = 0.316599360855279 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 296.9995 -13826.218 0 -13672.696 1391.6361 47555.552 216000 287.60303 -13827.42 0 -13678.755 -1296.8103 47643.968 Loop time of 63.0254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.507 hours/ns, 15.867 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 | 62.64 | 62.64 | 62.64 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24689 | 0.24689 | 0.24689 | 0.0 | 0.39 Other | | 0.03818 | | | 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: 998356 ave 998356 max 998356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998356 Ave neighs/atom = 249.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375463133406, Press = 0.342625467150539 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 287.60303 -13827.42 0 -13678.755 -1296.8103 47643.968 217000 290.14965 -13823.778 0 -13673.796 1111.0842 47567.201 Loop time of 62.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.387 hours/ns, 15.976 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 | 62.242 | 62.242 | 62.242 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075427 | 0.075427 | 0.075427 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24515 | 0.24515 | 0.24515 | 0.0 | 0.39 Other | | 0.02949 | | | 0.05 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: 996689 ave 996689 max 996689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996689 Ave neighs/atom = 249.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370369023358, Press = 0.195228255152792 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 290.14965 -13823.778 0 -13673.796 1111.0842 47567.201 218000 297.44691 -13824.981 0 -13671.227 -1029.9895 47645.845 Loop time of 62.335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.315 hours/ns, 16.042 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 | 61.955 | 61.955 | 61.955 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091322 | 0.091322 | 0.091322 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25956 | 0.25956 | 0.25956 | 0.0 | 0.42 Other | | 0.02898 | | | 0.05 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: 998889 ave 998889 max 998889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998889 Ave neighs/atom = 249.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369150134242, Press = 0.434779582174882 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218000 297.44691 -13824.981 0 -13671.227 -1029.9895 47645.845 219000 289.07172 -13825.022 0 -13675.598 985.72286 47568.429 Loop time of 62.3909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.331 hours/ns, 16.028 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 | 61.995 | 61.995 | 61.995 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074729 | 0.074729 | 0.074729 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28431 | 0.28431 | 0.28431 | 0.0 | 0.46 Other | | 0.0372 | | | 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: 996802 ave 996802 max 996802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996802 Ave neighs/atom = 249.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366822041847, Press = 0.0572531746414881 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219000 289.07172 -13825.022 0 -13675.598 985.72286 47568.429 220000 294.27429 -13825.149 0 -13673.036 -810.97939 47634.533 Loop time of 43.9641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.746 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 | 43.702 | 43.702 | 43.702 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059116 | 0.059116 | 0.059116 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17337 | 0.17337 | 0.17337 | 0.0 | 0.39 Other | | 0.02985 | | | 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: 998433 ave 998433 max 998433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998433 Ave neighs/atom = 249.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367322463987, Press = 0.712424696224954 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220000 294.27429 -13825.149 0 -13673.036 -810.97939 47634.533 221000 292.17709 -13826.346 0 -13675.316 -45.929754 47603.198 Loop time of 40.5879 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.274 hours/ns, 24.638 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 | 40.336 | 40.336 | 40.336 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05703 | 0.05703 | 0.05703 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.41 Other | | 0.02824 | | | 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: 996775 ave 996775 max 996775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996775 Ave neighs/atom = 249.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.360305924768, Press = 0.118812743575796 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221000 292.17709 -13826.346 0 -13675.316 -45.929754 47603.198 222000 292.87777 -13826.465 0 -13675.073 221.38044 47594.912 Loop time of 41.2401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.456 hours/ns, 24.248 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 | 40.984 | 40.984 | 40.984 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057905 | 0.057905 | 0.057905 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16941 | 0.16941 | 0.16941 | 0.0 | 0.41 Other | | 0.02901 | | | 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: 997211 ave 997211 max 997211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997211 Ave neighs/atom = 249.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.358082600969, Press = 0.43161928041671 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222000 292.87777 -13826.465 0 -13675.073 221.38044 47594.912 223000 297.45435 -13828.426 0 -13674.669 -646.13812 47622.522 Loop time of 40.6305 on 1 procs for 1000 steps with 4000 atoms Performance: 2.126 ns/day, 11.286 hours/ns, 24.612 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 | 40.378 | 40.378 | 40.378 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057092 | 0.057092 | 0.057092 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16684 | 0.16684 | 0.16684 | 0.0 | 0.41 Other | | 0.02816 | | | 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: 997919 ave 997919 max 997919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 997919 Ave neighs/atom = 249.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.346090337563, Press = 0.200851803932607 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223000 297.45435 -13828.426 0 -13674.669 -646.13812 47622.522 224000 290.64561 -13824.273 0 -13674.035 1232.9758 47562.464 Loop time of 41.1986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.444 hours/ns, 24.273 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 | 40.941 | 40.941 | 40.941 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058158 | 0.058158 | 0.058158 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17045 | 0.17045 | 0.17045 | 0.0 | 0.41 Other | | 0.02916 | | | 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: 996804 ave 996804 max 996804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 996804 Ave neighs/atom = 249.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.341221443503, Press = 0.454089146233897 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.465 | 7.465 | 7.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224000 290.64561 -13824.273 0 -13674.035 1232.9758 47562.464 225000 295.22667 -13824.877 0 -13672.271 -3096.8326 47717.653 Loop time of 40.4362 on 1 procs for 1000 steps with 4000 atoms Performance: 2.137 ns/day, 11.232 hours/ns, 24.730 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 | 40.184 | 40.184 | 40.184 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057158 | 0.057158 | 0.057158 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1669 | 0.1669 | 0.1669 | 0.0 | 0.41 Other | | 0.02828 | | | 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: 998614 ave 998614 max 998614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 998614 Ave neighs/atom = 249.654 Neighbor list builds = 0 Dangerous builds = 0 47605.4905112171 ALL DONE Total wall time: 17:06:02