LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.15015 3.15015 3.15015 Created orthogonal box = (0 0 0) to (31.5015 31.5015 31.5015) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -13620.008 0 -13544.26 2588.2017 31260.44 1000 289.02438 -13542.921 0 -13468.24 -447.81404 31381.497 Loop time of 4.87539 on 1 procs for 1000 steps with 2000 atoms Performance: 17.722 ns/day, 1.354 hours/ns, 205.112 timesteps/s 77.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7528 | 4.7528 | 4.7528 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018787 | 0.018787 | 0.018787 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.094368 | 0.094368 | 0.094368 | 0.0 | 1.94 Other | | 0.009445 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171673 ave 171673 max 171673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171673 Ave neighs/atom = 85.8365 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 289.02438 -13542.921 0 -13468.24 -447.81404 31381.497 2000 290.63657 -13541.126 0 -13466.028 19.492978 31377.281 Loop time of 6.35708 on 1 procs for 1000 steps with 2000 atoms Performance: 13.591 ns/day, 1.766 hours/ns, 157.305 timesteps/s 68.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2488 | 6.2488 | 6.2488 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020489 | 0.020489 | 0.020489 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.077775 | 0.077775 | 0.077775 | 0.0 | 1.22 Other | | 0.009969 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176422 ave 176422 max 176422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176422 Ave neighs/atom = 88.211 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 290.63657 -13541.126 0 -13466.028 19.492978 31377.281 3000 302.67413 -13547.731 0 -13469.523 -229.66039 31374.225 Loop time of 7.68118 on 1 procs for 1000 steps with 2000 atoms Performance: 11.248 ns/day, 2.134 hours/ns, 130.188 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5142 | 7.5142 | 7.5142 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051522 | 0.051522 | 0.051522 | 0.0 | 0.67 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.09073 | 0.09073 | 0.09073 | 0.0 | 1.18 Other | | 0.02474 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176516 ave 176516 max 176516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176516 Ave neighs/atom = 88.258 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 302.67413 -13547.731 0 -13469.523 -229.66039 31374.225 4000 292.75453 -13541.601 0 -13465.956 453.22648 31371.914 Loop time of 6.63052 on 1 procs for 1000 steps with 2000 atoms Performance: 13.031 ns/day, 1.842 hours/ns, 150.818 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5028 | 6.5028 | 6.5028 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.096605 | 0.096605 | 0.096605 | 0.0 | 1.46 Other | | 0.01012 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176394 ave 176394 max 176394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176394 Ave neighs/atom = 88.197 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) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 292.75453 -13541.601 0 -13465.956 453.22648 31371.914 5000 287.04277 -13543.301 0 -13469.132 179.26247 31370.102 Loop time of 6.4956 on 1 procs for 1000 steps with 2000 atoms Performance: 13.301 ns/day, 1.804 hours/ns, 153.950 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3477 | 6.3477 | 6.3477 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053364 | 0.053364 | 0.053364 | 0.0 | 0.82 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.084031 | 0.084031 | 0.084031 | 0.0 | 1.29 Other | | 0.01048 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176526 ave 176526 max 176526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176526 Ave neighs/atom = 88.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.046866272204, Press = -153.129085925953 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 287.04277 -13543.301 0 -13469.132 179.26247 31370.102 6000 286.04477 -13551.012 0 -13477.101 175.35645 31361.855 Loop time of 6.06417 on 1 procs for 1000 steps with 2000 atoms Performance: 14.248 ns/day, 1.684 hours/ns, 164.903 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9507 | 5.9507 | 5.9507 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036497 | 0.036497 | 0.036497 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.06676 | 0.06676 | 0.06676 | 0.0 | 1.10 Other | | 0.01015 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176259 ave 176259 max 176259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176259 Ave neighs/atom = 88.1295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.492682992941, Press = -6.80576216035877 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 286.04477 -13551.012 0 -13477.101 175.35645 31361.855 7000 278.04082 -13549.881 0 -13478.038 2541.2831 31335.17 Loop time of 7.54406 on 1 procs for 1000 steps with 2000 atoms Performance: 11.453 ns/day, 2.096 hours/ns, 132.555 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3971 | 7.3971 | 7.3971 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.099224 | 0.099224 | 0.099224 | 0.0 | 1.32 Other | | 0.02624 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176230 ave 176230 max 176230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176230 Ave neighs/atom = 88.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819700146663, Press = 31.1600525780236 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 278.04082 -13549.881 0 -13478.038 2541.2831 31335.17 8000 284.18044 -13552.849 0 -13479.419 -397.86808 31368.342 Loop time of 5.65235 on 1 procs for 1000 steps with 2000 atoms Performance: 15.286 ns/day, 1.570 hours/ns, 176.918 timesteps/s 86.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.517 | 5.517 | 5.517 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051631 | 0.051631 | 0.051631 | 0.0 | 0.91 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.072754 | 0.072754 | 0.072754 | 0.0 | 1.29 Other | | 0.01094 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176485 ave 176485 max 176485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176485 Ave neighs/atom = 88.2425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.713122309741, Press = 8.33119553499274 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 321.32604 -13537.418 0 -13454.39 878.06341 31371.957 9000 314.56015 -13537.226 0 -13455.946 -1380.8959 31402.491 Loop time of 7.56021 on 1 procs for 1000 steps with 2000 atoms Performance: 11.428 ns/day, 2.100 hours/ns, 132.271 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3581 | 7.3581 | 7.3581 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.27 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.15587 | 0.15587 | 0.15587 | 0.0 | 2.06 Other | | 0.02556 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176940 ave 176940 max 176940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176940 Ave neighs/atom = 88.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.100730944539, Press = -14.9851322879999 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 314.56015 -13537.226 0 -13455.946 -1380.8959 31402.491 10000 306.68272 -13536.889 0 -13457.645 822.75818 31373.598 Loop time of 6.78654 on 1 procs for 1000 steps with 2000 atoms Performance: 12.731 ns/day, 1.885 hours/ns, 147.350 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6797 | 6.6797 | 6.6797 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.31 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.075227 | 0.075227 | 0.075227 | 0.0 | 1.11 Other | | 0.01023 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176462 ave 176462 max 176462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176462 Ave neighs/atom = 88.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413052471363, Press = -7.45707322336797 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 306.68272 -13536.889 0 -13457.645 822.75818 31373.598 11000 313.07569 -13537.693 0 -13456.797 371.30009 31379.416 Loop time of 6.54856 on 1 procs for 1000 steps with 2000 atoms Performance: 13.194 ns/day, 1.819 hours/ns, 152.705 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.417 | 6.417 | 6.417 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021488 | 0.021488 | 0.021488 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.099909 | 0.099909 | 0.099909 | 0.0 | 1.53 Other | | 0.01012 | | | 0.1local: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177004 ave 177004 max 177004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177004 Ave neighs/atom = 88.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.052335012906, Press = -1.39749064994952 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 300.673 -13546.464 0 -13468.773 -696.04288 31382.613 12000 294.84238 -13542.594 0 -13466.409 103.17575 31375.787 Loop time of 6.00349 on 1 procs for 1000 steps with 2000 atoms Performance: 14.392 ns/day, 1.668 hours/ns, 166.570 timesteps/s 69.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8659 | 5.8659 | 5.8659 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03519 | 0.03519 | 0.03519 | 0.0 | 0.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.092538 | 0.092538 | 0.092538 | 0.0 | 1.54 Other | | 0.009803 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176231 ave 176231 max 176231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176231 Ave neighs/atom = 88.1155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.169228778596, Press = -0.0490286372781567 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 294.84238 -13542.594 0 -13466.409 103.17575 31375.787 13000 289.81355 -13542.684 0 -13467.799 1531.0277 31356.062 Loop time of 6.20871 on 1 procs for 1000 steps with 2000 atoms Performance: 13.916 ns/day, 1.725 hours/ns, 161.064 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 | 6.0542 | 6.0542 | 6.0542 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053444 | 0.053444 | 0.053444 | 0.0 | 0.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.078496 | 0.078496 | 0.078496 | 0.0 | 1.26 Other | | 0.02255 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176778 ave 176778 max 176778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176778 Ave neighs/atom = 88.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.082555332719, Press = -1.02699117690598 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 289.81355 -13542.684 0 -13467.799 1531.0277 31356.062 14000 291.9514 -13543.144 0 -13467.706 -110.62356 31377.684 Loop time of 7.26944 on 1 procs for 1000 steps with 2000 atoms Performance: 11.885 ns/day, 2.019 hours/ns, 137.562 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1105 | 7.1105 | 6.6773 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034085 | 0.034085 | 0.034085 | 0.0 | 0.50 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 1.79 Other | | 0.009563 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175661 ave 175661 max 175661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175661 Ave neighs/atom = 87.8305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.983445929746, Press = -9.16165522378965 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 254.97149 -13552.726 0 -13486.843 381.9501 31356.163 15000 250.68018 -13552.994 0 -13488.221 2601.356 31328.944 Loop time of 7.73106 on 1 procs for 1000 steps with 2000 atoms Performance: 11.176 ns/day, 2.148 hours/ns, 129.348 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5263 | 7.5263 | 7.5263 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049966 | 0.049966 | 0.049966 | 0.0 | 0.65 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14429 | 0.14429 | 0.14429 | 0.0 | 1.87 Other | | 0.01046 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175961 ave 175961 max 175961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175961 Ave neighs/atom = 87.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.000066595963, Press = 1.23858730562586 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 250.68018 -13552.994 0 -13488.221 2601.356 31328.944 16000 246.61276 -13553.147 0 -13489.424 -255.2282 31363.082 Loop time of 6.91443 on 1 procs for 1000 steps with 2000 atoms Performance: 12.496 ns/day, 1.921 hours/ns, 144.625 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.646 | 6.646 | 6.646 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044987 | 0.044987 | 0.044987 | 0.0 | 0.65 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.18896 | 0.18896 | 0.18896 | 0.0 | 2.73 Other | | 0.03451 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176325 ave 176325 max 176325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176325 Ave neighs/atom = 88.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.102920497508, Press = -0.00430190936199111 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 246.61276 -13553.147 0 -13489.424 -255.2282 31363.082 17000 261.83143 -13551.841 0 -13484.186 -1086.4119 31374.858 Loop time of 5.74cs for 1000 steps with 2000 atoms Performance: 13.876 ns/day, 1.730 hours/ns, 160.601 timesteps/s 74.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0785 | 6.0785 | 6.0785 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 0.35 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10224 | 0.10224 | 0.10224 | 0.0 | 1.64 Other | | 0.02419 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176865 ave 176865 max 176865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176865 Ave neighs/atom = 88.4325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963895367967, Press = -1.08044288003892 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 342.88365 -13530.648 0 -13442.05 3317.6648 31352.14 18000 337.60383 -13535.156 0 -13447.922 3483.478 31344.944 Loop time of 7.19162 on 1 procs for 1000 steps with 2000 atoms Performance: 12.014 ns/day, 1.998 hours/ns, 139.051 timesteps/s 62.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9909 | 6.9909 | 6.9909 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035575 | 0.035575 | 0.035575 | 0.0 | 0.49 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 2.16 Other | | 0.01014 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177353 ave 177353 max 177353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177353 Ave neighs/atom = 88.6765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.142443265671, Press = 1.6144904596306 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 337.60383 -13535.156 0 -13447.922 3483.478 31344.944 19000 345.47613 -13533.928 0 -13444.66 1735.1555 31369.876 Loop time of 6.81127 on 1 procs for 1000 steps with 2000 atoms Performance: 12.685 ns/day, 1.892 hours/ns, 146.816 timesteps/s 66.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6938 | 6.6938 | 6.6938 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020804 | 0.020804 | 0.020804 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.070753 | 0.070753 | 0.070753 | 0.0 | 1.04 Other | | 0.02589 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177141 ave 177141 max 177141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177141 Ave neighs/atom = 88.5705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.304230911501, Press = 3.30929207198376 Setting up Verlet run ... Unit style : metal Current step : 19000 Tim 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 270.03073 -13555.152 0 -13485.378 2057.5581 31333.796 20000 258.55586 -13556.385 0 -13489.576 -3091.205 31394.425 Loop time of 6.61082 on 1 procs for 1000 steps with 2000 atoms Performance: 13.069 ns/day, 1.836 hours/ns, 151.267 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4582 | 6.4582 | 6.4582 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 0.29 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12394 | 0.12394 | 0.12394 | 0.0 | 1.87 Other | | 0.009562 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176180 ave 176180 max 176180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176180 Ave neighs/atom = 88.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.236124013313, Press = -0.994180897187158 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 258.55586 -13556.385 0 -13489.576 -3091.205 31394.425 21000 241.86755 -13553.895 0 -13491.399 1470.6014 31340.623 Loop time of 5.99295 on 1 procs for 1000 steps with 2000 atoms Performance: 14.417 ns/day, 1.665 hours/ns, 166.863 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8219 | 5.8219 | 5.8219 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035147 | 0.035147 | 0.035147 | 0.0 | 0.59 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10926 | 0.10926 | 0.10926 | 0.0 | 1.82 Other | | 0.02663 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175514 ave 175514 max 175514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175514 Ave neighs/atom = 87.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.174170655129, Press = -1.16961766011672 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 241.86755 -13553.895 0 -13491.399 1470.6014 31340.623 22000 251.19679 -13552.545 0 -13487.638 68.501136 31360.059 Loop time of 7.71384 on 1 procs for 1000 steps with 2000 atoms Performance: 11.201 ns/day, 2.143 hours/ns, 129.637 timesteps/s 55.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5747 | 7.5747 | 7.5747 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10938 | 0.10938 | 0.10938 | 0.0 | 1.42 Other | | 0.00974 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 mstogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176697 ave 176697 max 176697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176697 Ave neighs/atom = 88.3485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.039628086976, Press = -0.588665005671897 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 333.08703 -13533.085 0 -13447.018 -839.89751 31399.061 23000 339.94559 -13531.506 0 -13443.667 -441.97361 31398.435 Loop time of 7.53401 on 1 procs for 1000 steps with 2000 atoms Performance: 11.468 ns/day, 2.093 hours/ns, 132.731 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3777 | 7.3777 | 7.3777 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 0.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1262 | 0.1262 | 0.1262 | 0.0 | 1.68 Other | | 0.01014 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176807 ave 176807 max 176807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176807 Ave neighs/atom = 88.4035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043173252063, Press = -0.839559811622697 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 339.94559 -13531.506 0 -13443.667 -441.97361 31398.435 24000 320.2555 -13530.917 0 -13448.166 1132.1556 31377.184 Loop time of 7.27804 on 1 procs for 1000 steps with 2000 atoms Performance: 11.871 ns/day, 2.022 hours/ns, 137.400 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0665 | 7.0665 | 7.0665 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067367 | 0.067367 | 0.067367 | 0.0 | 0.93 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10519 | 0.10519 | 0.10519 | 0.0 | 1.45 Other | | 0.03898 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176693 ave 176693 max 176693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176693 Ave neighs/atom = 88.3465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.183277581203, Press = -0.537462064258664 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 320.2555 -13530.917 0 -13448.166 1132.1556 31377.184 25000 336.92628 -13531.763 0 -13444.705 2596.9607 31360.752 Loop time of 7.80991 on 1 procs for 1000 steps with 2000 atoms Performance: 11.063 ns/day, 2.169 hours/ns, 128.042 timesteps/s 53.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6334 | 7.6334 | 7.6334 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031661 | 0.031661 | 0.031661 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12278 | 0.12278 | 0.12278 | 0.0 | 1.57 Other | | 0.02205 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177100 ave 177100 max 177100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177100 Ave neighs/atom = 88.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.202327582861, Press = 1.16934650534903 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 336.92628 -13531.763 0 -13444.705 2596.9607 31360.752 26000 334.08975 -13533.762 0 -13447.437 1446.6159 31373.236 Loop time of 6.36838 on 1 procs for 1000 steps with 2000 atoms Performance: 13.567 ns/day, 1.769 hours/ns, 157.026 timesteps/s 73.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2256 | 6.2256 | 6.2256 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047383 | 0.047383 | 0.047383 | 0.0 | 0.74 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.084807 | 0.084807 | 0.084807 | 0.0 | 1.33 Other | | 0.01059 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177298 ave 177298 max 177298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177298 Ave neighs/atom = 88.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.211800292571, Press = 3.85514743580093 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 334.08975 -13533.762 0 -13447.437 1446.6159 31373.236 27000 327.15657 -13529.964 0 -13445.43 -1110.728 31406.131 Loop time of 7.03116 on 1 procs for 1000 steps with 2000 atoms Performance: 12.288 ns/day, 1.953 hours/ns, 142.224 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8335 | 6.8335 | 6.8335 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050375 | 0.050375 | 0.050375 | 0.0 | 0.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12517 | 0.12517 | 0.12517 | 0.0 | 1.78 Other | | 0.02211 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 177033 ave 177033 max 177033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177033 Ave neighs/atom = 88.5165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.180970681129, Press = 1.79477201236078 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 327.15657 -13529.964 0 -13445.43 -1110.728 31406.131 28000 328.98415 -13534.862 0 -13449.855 -1069.7543 31401.525 Loop time of 6.19834 on 1 procs for 1000 steps with 2000 atoms Performance: 13.939 ns/day, 1.722 hours/ns, 161.333 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0506 | 6.0506 | 6.0506 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035049 | 0.035049 | 0.035049 | 0.0 | 0.57 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.086867 | 0.086867 | 0.086867 | 0.0 | 1.40 Other | | 0.02584 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176888 ave 176888 max 176888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176888 Ave neighs/atom = 88.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.14741742923, Press = -0.20508358980693 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 328.98415 -13534.862 0 -13449.855 -1069.7543 31401.525 29000 332.3162 -13532.056 0 -13446.189 -955.78601 31403.52 Loop time of 6.6822 on 1 procs for 1000 steps with 2000 atoms Performance: 12.930 ns/day, 1.856 hours/ns, 149.651 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5346 | 6.5346 | 6.5346 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031952 | 0.031952 | 0.031952 | 0.0 | 0.48 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.10582 | 0.10582 | 0.10582 | 0.0 | 1.58 Other | | 0.009859 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176432 ave 176432 max 176432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176432 Ave neighs/atom = 88.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.057608428505, Press = -1.0259778745251 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 332.3162 -13532.056 0 -13446.189 -955.78601 31403.52 30000 337.8454 -13532.761 0 -13445.465 -249.21431 31395.627 Loop time of 6.85275 on 1 procs for 1000 steps with 2000 atoms Performance: 12.608 ns/day, 1.904 hours/ns, 145.927 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6864 | 6.6864 | 6.6864 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022073 | 0.022073 | 0.022073 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13366 | 0.13366 | 0.13366 | 0.0 | 1.95 Other | | 0.01065 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176675 ave 176675 max 176675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176675 Ave neighs/atom = 88.3375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.978959354414, Press = -2.06239499752222 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp Step Temp E_pair E_mol TotEng Press Volume 30000 255.14454 -13556.084 0 -13490.157 1717.9303 31336.017 31000 256.62757 -13552.893 0 -13486.583 -1844.2856 31382.8 Loop time of 6.75299 on 1 procs for 1000 steps with 2000 atoms Performance: 12.794 ns/day, 1.876 hours/ns, 148.083 timesteps/s 60.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5769 | 6.5769 | 6.5769 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034269 | 0.034269 | 0.034269 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11653 | 0.11653 | 0.11653 | 0.0 | 1.73 Other | | 0.02523 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175995 ave 175995 max 175995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175995 Ave neighs/atom = 87.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.62348678559, Press = 0.52200733107349 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 256.62757 -13552.893 0 -13486.583 -1844.2856 31382.8 32000 239.47243 -13554.389 0 -13492.511 -587.09345 31363.302 Loop time of 6.08359 on 1 procs for 1000 steps with 2000 atoms Performance: 14.202 ns/day, 1.690 hours/ns, 164.377 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9873 | 5.9873 | 5.9873 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020542 | 0.020542 | 0.020542 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.065639 | 0.065639 | 0.065639 | 0.0 | 1.08 Other | | 0.01009 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176017 ave 176017 max 176017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176017 Ave neighs/atom = 88.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.541236680974, Press = -1.86641192141314 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 239.47243 -13554.389 0 -13492.511 -587.09345 31363.302 33000 253.25629 -13551.817 0 -13486.378 1937.1614 31340.38 Loop time of 5.62272 on 1 procs for 1000 steps with 2000 atoms Performance: 15.366 ns/day, 1.562 hours/ns, 177.850 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4971 | 5.4971 | 5.4971 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040304 | 0.040304 | 0.040304 | 0.0 | 0.72 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.074359 | 0.074359 | 0.074359 | 0.0 | 1.32 Other | | 0.01092 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176020 ave 176020 max 176020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176020 Ave neighs/atom = 88.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.508486371871, Press = 0.10934533434203 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 253.25629 -13551.817 0 -13486.378 1937.1614 31340.38 34000 251.90043 -13553.751 0 -13488.662 -569.49633 31367.155 Loop time of 7.08743 on 1 procs for 1000 steps with 2000 atoms Performance: 12.191 ns/day, 1.969 hours/ns, 141.095 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9252 | 6.9252 | 6.9252 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021257 | 0.021257 | 0.021257 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 1.85 Other | | 0.01014 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176253 ave 176253 max 176253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176253 Ave neighs/atom = 88.1265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.526658499767, Press = -0.206050997907573 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 251.90043 -13553.751 0 -13488.662 -569.49633 31367.155 35000 259.55091 -13554.494 0 -13487.428 -530.43926 31364.81 Loop time of 5.37591 on 1 procs for 1000 steps with 2000 atoms Performance: 16.072 ns/day, 1.493 hours/ns, 186.015 timesteps/s 77.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2866 | 5.2866 | 5.2866 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019241 | 0.019241 | 0.019241 | 0.0 | 0.36 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.06067 | 0.06067 | 0.06067 | 0.0 | 1.13 Other | | 0.009426 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175832 ave 175832 max 175832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175832 Ave neighs/atom = 87.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.51792460538, Press = -1.21259547550031 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 259.55091 -13554.494 0 -13487.428 -530.43926 31364.81 36000 246.30063 -13554.185 0 -13490.543 770.88675 31348.348 Loop time of 5.35761 on 1 procs for 1000 steps with 2000 atoms Performance: 16.127 ns/day, 1.488 hours/ns, 186.650 timesteps/s 81.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.236 | 5.236 | 5.236 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 0.38 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.078192 | 0.078192 | 0.078192 | 0.0 | 1.46 Other | | 0.02297 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175908 ave 175908 max 175908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175908 Ave neighs/atom = 87.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.4733521866, Press = -0.308625437243528 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 246.30063 -13554.185 0 -13490.543 770.88675 31348.348 37000 263.09141 -13556.122 0 -13488.142 -1662.658 31377.516 Loop time of 5.64246 on 1 procs for 1000 steps with 2000 atoms Performance: 15.312 ns/day, 1.567 hours/ns, 177.228 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5369 | 5.5369 | 5.5369 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.076529 | 0.076529 | 0.076529 | 0.0 | 1.36 Other | | 0.009617 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176047 ave 176047 max 176047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176047 Ave neighs/atom = 88.0235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468793495491, Press = 0.83895158434355 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 263.09141 -13556.122 0 -13488.142 -1662.658 31377.516 38000 260.788 -13554.613 0 -13487.228 -1279.6736 31375.256 Loop time of 6.14471 on 1 procs for 1000 steps with 2000 atoms Performance: 14.061 ns/day, 1.707 hours/ns, 162.742 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0143 | 6.0143 | 6.0143 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031482 | 0.031482 | 0.031482 | 0.0 | 0.51 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.073075 | 0.073075 | 0.073075 | 0.0 | 1.19 Other | | 0.02586 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175582 ave 175582 max 175582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175582 Ave neighs/atom = 87.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456435572757, Press = -2.22612758535983 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 260.788 -13554.613 0 -13487.228 -1279.6736 31375.256 39000 251.80512 -13554.395 0 -13489.331 1665.8156 31336.962 Loop time of 5.80149 on 1 procs for 1000 steps with 2000 atoms Performance: 14.893 ns/day, 1.612 hours/ns, 172.369 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7001 | 5.7001 | 5.7001 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 0.33 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.072635 | 0.072635 | 0.072635 | 0.0 | 1.25 Other | | 0.009365 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175669 ave 175669 max 175669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175669 Ave neighs/atom = 87.8345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.49413586512, Press = 0.424145172684144 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 251.80512 -13554.395 0 -13489.331 1665.8156 31336.962 40000 250.37889 -13550.79 0 -13486.094 -1259.9097 31376.341 Loop time of 6.94654 on 1 procs for 1000 steps with 2000 atoms Performance: 12.438 ns/day, 1.930 hours/ns, 143.957 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.825 | 6.825 | 6.825 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019902 | 0.019902 | 0.019902 | 0.0 | 0.29 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.079705 | 0.079705 | 0.079705 | 0.0 | 1.15 Other | | 0.02194 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176065 ave 176065 max 176065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176065 Ave neighs/atom = 88.0325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.526390231882, Press = -0.171494728431785 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 250.37889 -13550.79 0 -13486.094 -1259.9097 31376.341 41000 249.08247 -13553.646 0 -13489.286 689.68751 31350.361 Loop time of 7.04026 on 1 procs for 1000 steps with 2000 atoms Performance: 12.272 ns/day, 1.956 hours/ns, 142.040 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.904 | 6.904 | 6.904 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051839 | 0.051839 | 0.051839 | 0.0 | 0.74 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.074786 | 0.074786 | 0.074786 | 0.0 | 1.06 Other | | 0.009646 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176062 ave 176062 max 176062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176062 Ave neighs/atom = 88.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.532434850999, Press = -0.999085432655539 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 249.08247 -13553.646 0 -13489.286 689.68751 31350.361 42000 257.10391 -13553.276 0 -13486.843 2143.7533 31334.016 Loop time of 5.57931 on 1 procs for 1000 steps with 2000 atoms Performance: 15.486 ns/day, 1.550 hours/ns, 179.234 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 | 5.4681 | 5.4681 | 5.4681 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.080347 | 0.080347 | 0.080347 | 0.0 | 1.44 Other | | 0.009972 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175994 ave 175994 max 175994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175994 Ave neighs/atom = 87.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481459265805, Press = 0.506225567869646 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 257.10391 -13553.276 0 -13486.843 2143.7533 31334.016 43000 246.7872 -13553.512 0 -13489.744 -3463.1941 31400.64 Loop time of 4.77303 on 1 procs for 1000 steps with 2000 atoms Performance: 18.102 ns/day, 1.326 hours/ns, 209.511 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6861 | 4.6861 | 4.6861 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.058335 | 0.058335 | 0.058335 | 0.0 | 1.22 Other | | 0.00955 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175922 ave 175922 max 175922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175922 Ave neighs/atom = 87.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440598730322, Press = 0.337117469110273 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 246.7872 -13553.512 0 -13489.744 -3463.1941 31400.64 44000 250.15732 -13554.599 0 -13489.961 -131.48818 31358.639 Loop time of 5.30644 on 1 procs for 1000 steps with 2000 atoms Performance: 16.282 ns/day, 1.474 hours/ns, 188.450 timesteps/s 77.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1736 | 5.1736 | 5.1736 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035348 | 0.035348 | 0.035348 | 0.0 | 0.67 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.087592 | 0.087592 | 0.087592 | 0.0 | 1.65 Other | | 0.009922 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175601 ave 175601 max 175601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175601 Ave neighs/atom = 87.8005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441557557853, Press = -1.71166515525415 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 250.15732 -13554.599 0 -13489.961 -131.48818 31358.639 45000 256.92341 -13552.918 0 -13486.531 860.44155 31350.302 Loop time of 4.56544 on 1 procs for 1000 steps with 2000 atoms Performance: 18.925 ns/day, 1.268 hours/ns, 219.037 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 | 4.4781 | 4.4781 | 4.4781 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018706 | 0.018706 | 0.018706 | 0.0 | 0.41 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.05917 | 0.05917 | 0.05917 | 0.0 | 1.30 Other | | 0.009465 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175986 ave 175986 max 175986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175986 Ave neighs/atom = 87.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.423923114622, Press = -0.00152638200760357 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 256.92341 -13552.918 0 -13486.531 860.44155 31350.302 46000 248.21607 -13552.718 0 -13488.581 -866.33238 31370.141 Loop time of 4.82882 on 1 procs for 1000 steps with 2000 atoms Performance: 17.893 ns/day, 1.341 hours/ns, 207.090 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.725 | 4.725 | 4.725 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019141 | 0.019141 | 0.019141 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.07513 | 0.07513 | 0.07513 | 0.0 | 1.56 Other | | 0.009571 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176105 ave 176105 max 176105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176105 Ave neighs/atom = 88.0525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.431260725427, Press = 0.0685352916246131 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 248.21607 -13552.718 0 -13488.581 -866.33238 31370.141 47000 258.70203 -13553.107 0 -13486.261 -228.82237 31361.474 Loop time of 4.43759 on 1 procs for 1000 steps with 2000 atoms Performance: 19.470 ns/day, 1.233 hours/ns, 225.347 timesteps/s 93.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3488 | 4.3488 | 4.3488 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060123 | 0.060123 | 0.060123 | 0.0 | 1.35 Other | | 0.009461 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175859 ave 175859 max 175859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175859 Ave neighs/atom = 87.9295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.508519141574, Press = -1.07124932089336 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 258.70203 -13553.107 0 -13486.261 -228.82237 31361.474 48000 248.42322 -13552.339 0 -13488.149 5573.6431 31291.188 Loop time of 5.15153 on 1 procs for 1000 steps with 2000 atoms Performance: 16.772 ns/day, 1.431 hours/ns, 194.117 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.027 | 5.027 | 5.027 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.40 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093683 | 0.093683 | 0.093683 | 0.0 | 1.82 Other | | 0.01002 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175841 ave 175841 max 175841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175841 Ave neighs/atom = 87.9205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.505316456911, Press = 1.27628201769354 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 248.42322 -13552.339 0 -13488.149 5573.6431 31291.188 49000 243.4871 -13555.728 0 -13492.813 -2845.4568 31390.385 Loop time of 4.8997 on 1 procs for 1000 steps with 2000 atoms Performance: 17.634 ns/day, 1.361 hours/ns, 204.094 timesteps/s 93.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7999 | 4.7999 | 4.7999 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067938 | 0.067938 | 0.067938 | 0.0 | 1.39 Other | | 0.01045 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176610 ave 176610 max 176610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176610 Ave neighs/atom = 88.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481441137035, Press = 0.311540929694781 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 243.4871 -13555.728 0 -13492.813 -2845.4568 31390.385 50000 260.47001 -13553.613 0 -13486.31 564.69312 31353.529 Loop time of 4.98436 on 1 procs for 1000 steps with 2000 atoms Performance: 17.334 ns/day, 1.385 hours/ns, 200.627 timesteps/s 91.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8849 | 4.8849 | 4.8849 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021157 | 0.021157 | 0.021157 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.068087 | 0.068087 | 0.068087 | 0.0 | 1.37 Other | | 0.01024 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175601 ave 175601 max 175601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175601 Ave neighs/atom = 87.8005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.43711105108, Press = -0.810645092045525 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 260.47001 -13553.613 0 -13486.31 564.69312 31353.529 51000 256.77384 -13554.055 0 -13487.707 785.8759 31347.683 Loop time of 4.55853 on 1 procs for 1000 steps with 2000 atoms Performance: 18.953 ns/day, 1.266 hours/ns, 219.369 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.461 | 4.461 | 4.461 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.46 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.066485 | 0.066485 | 0.066485 | 0.0 | 1.46 Other | | 0.01019 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175984 ave 175984 max 175984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175984 Ave neighs/atom = 87.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.440937216154, Press = 0.383997267455499 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 256.77384 -13554.055 0 -13487.707 785.8759 31347.683 52000 266.96296 -13554.494 0 -13485.513 -2164.7888 31383.619 Loop time of 4.80466 on 1 procs for 1000 steps with 2000 atoms Performance: 17.983 ns/day, 1.335 hours/ns, 208.131 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6906 | 4.6906 | 4.6906 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034969 | 0.034969 | 0.034969 | 0.0 | 0.73 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.069737 | 0.069737 | 0.069737 | 0.0 | 1.45 Other | | 0.009387 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176062 ave 176062 max 176062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176062 Ave neighs/atom = 88.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.423867643059, Press = -0.293235407975141 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 266.96296 -13554.494 0 -13485.513 -2164.7888 31383.619 53000 250.88376 -13554.566 0 -13489.74 1850.7815 31334.503 Loop time of 4.57975 on 1 procs for 1000 steps with 2000 atoms Performance: 18.866 ns/day, 1.272 hours/ns, 218.353 timesteps/s 92.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4879 | 4.4879 | 4.4879 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020261 | 0.020261 | 0.020261 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.061765 | 0.061765 | 0.061765 | 0.0 | 1.35 Other | | 0.009797 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175808 ave 175808 max 175808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175808 Ave neighs/atom = 87.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.456366212109, Press = -1.02669122421486 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 250.88376 -13554.566 0 -13489.74 1850.7815 31334.503 54000 249.25354 -13552.345 0 -13487.94 1591.337 31339.411 Loop time of 4.72478 on 1 procs for 1000 steps with 2000 atoms Performance: 18.287 ns/day, 1.312 hours/ns, 211.650 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6271 | 4.6271 | 4.6271 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020955 | 0.020955 | 0.020955 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066436 | 0.066436 | 0.066436 | 0.0 | 1.41 Other | | 0.01023 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176143 ave 176143 max 176143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176143 Ave neighs/atom = 88.0715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.4547961366, Press = 1.48437009983623 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 249.25354 -13552.345 0 -13487.94 1591.337 31339.411 55000 252.486 -13555.753 0 -13490.512 -1802.4548 31378.54 Loop time of 4.98399 on 1 procs for 1000 steps with 2000 atoms Performance: 17.336 ns/day, 1.384 hours/ns, 200.643 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 | 4.8739 | 4.8739 | 4.8739 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 0.42 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.079039 | 0.079039 | 0.079039 | 0.0 | 1.59 Other | | 0.01002 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176049 ave 176049 max 176049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176049 Ave neighs/atom = 88.0245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380577313379, Press = -0.426055027611885 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 252.486 -13555.753 0 -13490.512 -1802.4548 31378.54 56000 251.22865 -13553.374 0 -13488.458 906.74853 31345.895 Loop time of 4.41012 on 1 procs for 1000 steps with 2000 atoms Performance: 19.591 ns/day, 1.225 hours/ns, 226.751 timesteps/s 92.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.321 | 4.321 | 4.321 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019337 | 0.019337 | 0.019337 | 0.0 | 0.44 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.060098 | 0.060098 | 0.060098 | 0.0 | 1.36 Other | | 0.009712 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175584 ave 175584 max 175584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175584 Ave neighs/atom = 87.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372465683315, Press = -0.138010770130086 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 251.22865 -13553.374 0 -13488.458 906.74853 31345.895 57000 246.2557 -13558.036 0 -13494.406 46.544621 31351.627 Loop time of 5.12549 on 1 procs for 1000 steps with 2000 atoms Performance: 16.857 ns/day, 1.424 hours/ns, 195.103 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9776 | 4.9776 | 4.9776 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 0.63 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.089928 | 0.089928 | 0.089928 | 0.0 | 1.75 Other | | 0.02567 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176091 ave 176091 max 176091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176091 Ave neighs/atom = 88.0455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.325526434238, Press = 0.583629862016651 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 246.2557 -13558.036 0 -13494.406 46.544621 31351.627 58000 256.9155 -13553.748 0 -13487.363 -2352.9606 31387.476 Loop time of 5.05038 on 1 procs for 1000 steps with 2000 atoms Performance: 17.108 ns/day, 1.403 hours/ns, 198.005 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9441 | 4.9441 | 4.9441 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 0.45 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.072904 | 0.072904 | 0.072904 | 0.0 | 1.44 Other | | 0.01061 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175610 ave 175610 max 175610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175610 Ave neighs/atom = 87.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.294520983248, Press = -0.592221713569667 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 256.9155 -13553.748 0 -13487.363 -2352.9606 31387.476 59000 248.53326 -13555.015 0 -13490.796 4367.5186 31304.851 Loop time of 4.82585 on 1 procs for 1000 steps with 2000 atoms Performance: 17.904 ns/day, 1.341 hours/ns, 207.217 timesteps/s 99.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7209 | 4.7209 | 4.7209 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 0.47 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.071739 | 0.071739 | 0.071739 | 0.0 | 1.49 Other | | 0.01068 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175702 ave 175702 max 175702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175702 Ave neighs/atom = 87.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264983926942, Press = -0.201788956680795 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 248.53326 -13555.015 0 -13490.796 4367.5186 31304.851 60000 250.8205 -13553.642 0 -13488.833 -1455.2507 31375.844 Loop time of 5.26686 on 1 procs for 1000 steps with 2000 atoms Performance: 16.404 ns/day, 1.463 hours/ns, 189.867 timesteps/s 81.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.158 | 5.158 | 5.158 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035722 | 0.035722 | 0.035722 | 0.0 | 0.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.06324 | 0.06324 | 0.06324 | 0.0 | 1.20 Other | | 0.009893 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176197 ave 176197 max 176197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176197 Ave neighs/atom = 88.0985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.282691319659, Press = 0.930316860196184 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 250.8205 -13553.642 0 -13488.833 -1455.2507 31375.844 61000 261.87735 -13554.307 0 -13486.641 -1460.4244 31376.314 Loop time of 4.54674 on 1 procs for 1000 steps with 2000 atoms Performance: 19.003 ns/day, 1.263 hours/ns, 219.938 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4492 | 4.4492 | 4.4492 | 0.0 | 97.85 Neigh | 0 | | 0 | 0.0 | 0.00 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 0.44 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.073403 | 0.073403 | 0.073403 | 0.0 | 1.41 Other | | 0.01065 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176427 ave 176427 max 176427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176427 Ave neighs/atom = 88.2135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890600444817, Press = -0.528765716972013 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 265.11553 -13548.275 0 -13479.772 2298.9261 31337.814 62000 275.74991 -13548.012 0 -13476.761 1384.3874 31351.728 Loop time of 4.72799 on 1 procs for 1000 steps with 2000 atoms Performance: 18.274 ns/day, 1.313 hours/ns, 211.506 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6382 | 4.6382 | 4.6382 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060933 | 0.060933 | 0.060933 | 0.0 | 1.29 Other | | 0.009645 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176430 ave 176430 max 176430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176430 Ave neighs/atom = 88.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852921486493, Press = -0.675876389028361 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 275.74991 -13548.012 0 -13476.761 1384.3874 31351.728 63000 270.54698 -13549.402 0 -13479.495 1482.436 31347.336 Loop time of 4.4707 on 1 procs for 1000 steps with 2000 atoms Performance: 19.326 ns/day, 1.242 hours/ns, 223.679 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3757 | 4.3757 | 4.3757 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020532 | 0.020532 | 0.020532 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06443 | 0.06443 | 0.06443 | 0.0 | 1.44 Other | | 0.01003 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176325 ave 176325 max 176325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176325 Ave neighs/atom = 88.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840102859936, Press = -0.823109870584676 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 270.54698 -13549.402 0 -13479.495 1482.436 31347.336 64000 272.99006 -13548.52 0 -13477.982 2743.2062 31333.472 Loop time of 4.62347 on 1 procs for 1000 steps with 2000 atoms Performance: 18.687 ns/day, 1.284 hours/ns, 216.288 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 | 4.5232 | 4.5232 | 4.5232 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.47 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.068378 | 0.068378 | 0.068378 | 0.0 | 1.48 Other | | 0.01032 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176294 ave 176294 max 176294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176294 Ave neighs/atom = 88.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856930101038, Press = -1.07355150111421 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 272.99006 -13548.52 0 -13477.982 2743.2062 31333.472 65000 272.80979 -13546.8 0 -13476.309 4304.5902 31318.001 Loop time of 4.55352 on 1 procs for 1000 steps with 2000 atoms Performance: 18.974 ns/day, 1.265 hours/ns, 219.610 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 | 4.4543 | 4.4543 | 4.4543 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.06777 | 0.06777 | 0.06777 | 0.0 | 1.49 Other | | 0.01024 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176368 ave 176368 max 176368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176368 Ave neighs/atom = 88.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865562851938, Press = -0.907766344085609 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 272.80979 -13546.8 0 -13476.309 4304.5902 31318.001 66000 273.30643 -13549.833 0 -13479.213 2005.8109 31340.892 Loop time of 4.55749 on 1 procs for 1000 steps with 2000 atoms Performance: 18.958 ns/day, 1.266 hours/ns, 219.419 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 | 4.4583 | 4.4583 | 4.4583 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021104 | 0.021104 | 0.021104 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.067703 | 0.067703 | 0.067703 | 0.0 | 1.49 Other | | 0.01038 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176551 ave 176551 max 176551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176551 Ave neighs/atom = 88.2755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860927387595, Press = -0.932038045631409 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 273.30643 -13549.833 0 -13479.213 2005.8109 31340.892 67000 280.8453 -13548.441 0 -13475.873 855.29906 31358.297 Loop time of 4.49952 on 1 procs for 1000 steps with 2000 atoms Performance: 19.202 ns/day, 1.250 hours/ns, 222.246 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 | 4.4017 | 4.4017 | 4.4017 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066797 | 0.066797 | 0.066797 | 0.0 | 1.48 Other | | 0.01011 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176312 ave 176312 max 176312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176312 Ave neighs/atom = 88.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867350942916, Press = -0.693121120563925 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 280.8453 -13548.441 0 -13475.873 855.29906 31358.297 68000 268.7531 -13548.869 0 -13479.426 1629.099 31346.558 Loop time of 4.4663 on 1 procs for 1000 steps with 2000 atoms Performance: 19.345 ns/day, 1.241 hours/ns, 223.899 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 | 4.3699 | 4.3699 | 4.3699 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.46 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.065486 | 0.065486 | 0.065486 | 0.0 | 1.47 Other | | 0.01023 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176306 ave 176306 max 176306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176306 Ave neighs/atom = 88.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885609606986, Press = -0.863776823235266 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 268.7531 -13548.869 0 -13479.426 1629.099 31346.558 69000 275.08818 -13545.991 0 -13474.911 1722.9972 31349.133 Loop time of 4.61255 on 1 procs for 1000 steps with 2000 atoms Performance: 18.731 ns/day, 1.281 hours/ns, 216.800 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 | 4.5121 | 4.5121 | 4.5121 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021436 | 0.021436 | 0.021436 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.068663 | 0.068663 | 0.068663 | 0.0 | 1.49 Other | | 0.01037 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176366 ave 176366 max 176366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176366 Ave neighs/atom = 88.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906555759335, Press = -0.759982063291994 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 275.08818 -13545.991 0 -13474.911 1722.9972 31349.133 70000 267.04545 -13548.222 0 -13479.22 1947.0774 31342.549 Loop time of 4.50647 on 1 procs for 1000 steps with 2000 atoms Performance: 19.172 ns/day, 1.252 hours/ns, 221.903 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 | 4.409 | 4.409 | 4.409 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 0.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.066185 | 0.066185 | 0.066185 | 0.0 | 1.47 Other | | 0.01021 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176504 ave 176504 max 176504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176504 Ave neighs/atom = 88.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.938170151736, Press = -0.748459397684691 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 267.04545 -13548.222 0 -13479.22 1947.0774 31342.549 71000 274.84064 -13547.17 0 -13476.154 1478.3688 31351.775 Loop time of 4.49826 on 1 procs for 1000 steps with 2000 atoms Performance: 19.207 ns/day, 1.250 hours/ns, 222.308 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 | 4.3998 | 4.3998 | 4.3998 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 0.48 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.066318 | 0.066318 | 0.066318 | 0.0 | 1.47 Other | | 0.01059 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176424 ave 176424 max 176424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176424 Ave neighs/atom = 88.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920394060173, Press = -1.13783000310862 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 274.84064 -13547.17 0 -13476.154 1478.3688 31351.775 72000 270.40623 -13547.988 0 -13478.118 1576.6189 31348.242 Loop time of 4.5316 on 1 procs for 1000 steps with 2000 atoms Performance: 19.066 ns/day, 1.259 hours/ns, 220.672 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 | 4.4329 | 4.4329 | 4.4329 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0211 | 0.0211 | 0.0211 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.06744 | 0.06744 | 0.06744 | 0.0 | 1.49 Other | | 0.01016 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176378 ave 176378 max 176378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176378 Ave neighs/atom = 88.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928430262504, Press = -1.1311963520998 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 270.40623 -13547.988 0 -13478.118 1576.6189 31348.242 73000 275.39871 -13547.767 0 -13476.607 2728.963 31335.032 Loop time of 4.57763 on 1 procs for 1000 steps with 2000 atoms Performance: 18.874 ns/day, 1.272 hours/ns, 218.454 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 | 4.478 | 4.478 | 4.478 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.067668 | 0.067668 | 0.067668 | 0.0 | 1.48 Other | | 0.01053 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176347 ave 176347 max 176347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176347 Ave neighs/atom = 88.1735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975126818002, Press = -1.20964401043608 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 275.39871 -13547.767 0 -13476.607 2728.963 31335.032 74000 278.70339 -13549.163 0 -13477.149 3920.1033 31319.021 Loop time of 4.5343 on 1 procs for 1000 steps with 2000 atoms Performance: 19.055 ns/day, 1.260 hours/ns, 220.541 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 | 4.4355 | 4.4355 | 4.4355 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 0.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.06701 | 0.06701 | 0.06701 | 0.0 | 1.48 Other | | 0.01047 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176365 ave 176365 max 176365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176365 Ave neighs/atom = 88.1825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960173683594, Press = -1.45273911414407 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 278.70339 -13549.163 0 -13477.149 3920.1033 31319.021 75000 271.6499 -13550.576 0 -13480.384 1883.5001 31341.041 Loop time of 4.63027 on 1 procs for 1000 steps with 2000 atoms Performance: 18.660 ns/day, 1.286 hours/ns, 215.970 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 | 4.5294 | 4.5294 | 4.5294 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.47 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.068846 | 0.068846 | 0.068846 | 0.0 | 1.49 Other | | 0.01023 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176571 ave 176571 max 176571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176571 Ave neighs/atom = 88.2855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935149101406, Press = -1.08111594725997 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 271.6499 -13550.576 0 -13480.384 1883.5001 31341.041 76000 263.67939 -13545.573 0 -13477.441 1631.0019 31349.63 Loop time of 4.55106 on 1 procs for 1000 steps with 2000 atoms Performance: 18.985 ns/day, 1.264 hours/ns, 219.729 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4515 | 4.4515 | 4.4515 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.48 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.067311 | 0.067311 | 0.067311 | 0.0 | 1.48 Other | | 0.01026 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176205 ave 176205 max 176205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176205 Ave neighs/atom = 88.1025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90268937744, Press = -0.931243872959126 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 263.67939 -13545.573 0 -13477.441 1631.0019 31349.63 77000 269.76976 -13548.885 0 -13479.179 2023.4491 31341.575 Loop time of 4.59471 on 1 procs for 1000 steps with 2000 atoms Performance: 18.804 ns/day, 1.276 hours/ns, 217.642 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 | 4.4947 | 4.4947 | 4.4947 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.47 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.068297 | 0.068297 | 0.068297 | 0.0 | 1.49 Other | | 0.01027 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176543 ave 176543 max 176543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176543 Ave neighs/atom = 88.2715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90662021693, Press = -0.813564669369887 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 269.76976 -13548.885 0 -13479.179 2023.4491 31341.575 78000 281.94119 -13549.914 0 -13477.062 370.15763 31362.518 Loop time of 4.57562 on 1 procs for 1000 steps with 2000 atoms Performance: 18.883 ns/day, 1.271 hours/ns, 218.549 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4764 | 4.4764 | 4.4764 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 0.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.06769 | 0.06769 | 0.06769 | 0.0 | 1.48 Other | | 0.01023 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176408 ave 176408 max 176408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176408 Ave neighs/atom = 88.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927300931775, Press = -0.766513401228419 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 281.94119 -13549.914 0 -13477.062 370.15763 31362.518 79000 267.75816 -13549.3 0 -13480.114 347.25201 31362.274 Loop time of 4.46912 on 1 procs for 1000 steps with 2000 atoms Performance: 19.333 ns/day, 1.241 hours/ns, 223.758 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 | 4.3724 | 4.3724 | 4.3724 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065893 | 0.065893 | 0.065893 | 0.0 | 1.47 Other | | 0.01005 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176155 ave 176155 max 176155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176155 Ave neighs/atom = 88.0775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95202445039, Press = -0.703009215305321 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 267.75816 -13549.3 0 -13480.114 347.25201 31362.274 80000 275.70089 -13547.598 0 -13476.359 527.64211 31362.887 Loop time of 4.57901 on 1 procs for 1000 steps with 2000 atoms Performance: 18.869 ns/day, 1.272 hours/ns, 218.388 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4793 | 4.4793 | 4.4793 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.47 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.067661 | 0.067661 | 0.067661 | 0.0 | 1.48 Other | | 0.01048 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176249 ave 176249 max 176249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176249 Ave neighs/atom = 88.1245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96347403366, Press = -1.0705014856571 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 275.70089 -13547.598 0 -13476.359 527.64211 31362.887 81000 266.95814 -13550.271 0 -13481.292 -25.637097 31366.903 Loop time of 4.59674 on 1 procs for 1000 steps with 2000 atoms Performance: 18.796 ns/day, 1.277 hours/ns, 217.545 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 | 4.4976 | 4.4976 | 4.4976 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021274 | 0.021274 | 0.021274 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.067501 | 0.067501 | 0.067501 | 0.0 | 1.47 Other | | 0.01031 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176212 ave 176212 max 176212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176212 Ave neighs/atom = 88.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.959775723794, Press = -1.21934376223925 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 266.95814 -13550.271 0 -13481.292 -25.637097 31366.903 82000 275.23097 -13547.434 0 -13476.317 604.52251 31361.529 Loop time of 4.54918 on 1 procs for 1000 steps with 2000 atoms Performance: 18.992 ns/day, 1.264 hours/ns, 219.820 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 | 4.4504 | 4.4504 | 4.4504 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.47 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.067168 | 0.067168 | 0.067168 | 0.0 | 1.48 Other | | 0.01032 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176085 ave 176085 max 176085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176085 Ave neighs/atom = 88.0425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940767128384, Press = -1.04618050501348 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 275.23097 -13547.434 0 -13476.317 604.52251 31361.529 83000 267.41177 -13549.369 0 -13480.272 -1083.186 31377.736 Loop time of 4.60706 on 1 procs for 1000 steps with 2000 atoms Performance: 18.754 ns/day, 1.280 hours/ns, 217.058 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5062 | 4.5062 | 4.5062 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.47 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.068894 | 0.068894 | 0.068894 | 0.0 | 1.50 Other | | 0.0103 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176304 ave 176304 max 176304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176304 Ave neighs/atom = 88.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92337956969, Press = -1.06670245613087 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 267.41177 -13549.369 0 -13480.272 -1083.186 31377.736 84000 283.92359 -13548.376 0 -13475.013 -367.31876 31372.981 Loop time of 4.61924 on 1 procs for 1000 steps with 2000 atoms Performance: 18.704 ns/day, 1.283 hours/ns, 216.486 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 | 4.5185 | 4.5185 | 4.5185 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.068554 | 0.068554 | 0.068554 | 0.0 | 1.48 Other | | 0.01046 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176102 ave 176102 max 176102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176102 Ave neighs/atom = 88.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924790900517, Press = -0.844775473175875 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 283.92359 -13548.376 0 -13475.013 -367.31876 31372.981 85000 276.91735 -13550.793 0 -13479.24 -384.63402 31367.921 Loop time of 4.26843 on 1 procs for 1000 steps with 2000 atoms Performance: 20.242 ns/day, 1.186 hours/ns, 234.278 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 | 4.1776 | 4.1776 | 4.1776 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019892 | 0.019892 | 0.019892 | 0.0 | 0.47 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.061477 | 0.061477 | 0.061477 | 0.0 | 1.44 Other | | 0.009501 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176016 ave 176016 max 176016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176016 Ave neighs/atom = 88.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936565457213, Press = -0.83481064434619 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 276.91735 -13550.793 0 -13479.24 -384.63402 31367.921 86000 274.69371 -13547.989 0 -13477.011 -333.24813 31370.434 Loop time of 4.11538 on 1 procs for 1000 steps with 2000 atoms Performance: 20.994 ns/day, 1.143 hours/ns, 242.991 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 | 4.0276 | 4.0276 | 4.0276 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059254 | 0.059254 | 0.059254 | 0.0 | 1.44 Other | | 0.009662 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176164 ave 176164 max 176164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176164 Ave neighs/atom = 88.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933278435408, Press = -0.828810478859456 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 274.69371 -13547.989 0 -13477.011 -333.24813 31370.434 87000 272.41418 -13550.169 0 -13479.78 -617.45103 31373.929 Loop time of 4.00558 on 1 procs for 1000 steps with 2000 atoms Performance: 21.570 ns/day, 1.113 hours/ns, 249.652 timesteps/s 100.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9208 | 3.9208 | 3.9208 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018272 | 0.018272 | 0.018272 | 0.0 | 0.46 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.057139 | 0.057139 | 0.057139 | 0.0 | 1.43 Other | | 0.009382 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176307 ave 176307 max 176307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176307 Ave neighs/atom = 88.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903417985667, Press = -0.768368081379673 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 272.41418 -13550.169 0 -13479.78 -617.45103 31373.929 88000 271.33894 -13548.08 0 -13477.968 -1455.0585 31386.507 Loop time of 3.99044 on 1 procs for 1000 steps with 2000 atoms Performance: 21.652 ns/day, 1.108 hours/ns, 250.599 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 | 3.9056 | 3.9056 | 3.9056 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 0.45 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.057084 | 0.057084 | 0.057084 | 0.0 | 1.43 Other | | 0.009619 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176005 ave 176005 max 176005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176005 Ave neighs/atom = 88.0025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892458216455, Press = -0.956923910471407 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 271.33894 -13548.08 0 -13477.968 -1455.0585 31386.507 89000 277.09234 -13546.914 0 -13475.316 -2695.3805 31401.65 Loop time of 3.91072 on 1 procs for 1000 steps with 2000 atoms Performance: 22.093 ns/day, 1.086 hours/ns, 255.707 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 | 3.829 | 3.829 | 3.829 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.054752 | 0.054752 | 0.054752 | 0.0 | 1.40 Other | | 0.00936 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175872 ave 175872 max 175872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175872 Ave neighs/atom = 87.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892530010263, Press = -1.12657266849631 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 277.09234 -13546.914 0 -13475.316 -2695.3805 31401.65 90000 267.79794 -13548.256 0 -13479.06 -2160.5103 31395.497 Loop time of 4.28692 on 1 procs for 1000 steps with 2000 atoms Performance: 20.154 ns/day, 1.191 hours/ns, 233.268 timesteps/s 95.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1918 | 4.1918 | 4.1918 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027458 | 0.027458 | 0.027458 | 0.0 | 0.64 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.057933 | 0.057933 | 0.057933 | 0.0 | 1.35 Other | | 0.009749 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175984 ave 175984 max 175984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175984 Ave neighs/atom = 87.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91746531386, Press = -1.05834214111457 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 267.79794 -13548.256 0 -13479.06 -2160.5103 31395.497 91000 277.633 -13545.889 0 -13474.151 -1558.5427 31390.33 Loop time of 5.23957 on 1 procs for 1000 steps with 2000 atoms Performance: 16.490 ns/day, 1.455 hours/ns, 190.856 timesteps/s 85.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1306 | 5.1306 | 5.1306 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.078451 | 0.078451 | 0.078451 | 0.0 | 1.50 Other | | 0.01002 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175883 ave 175883 max 175883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175883 Ave neighs/atom = 87.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941407326558, Press = -0.639562792661105 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 277.633 -13545.889 0 -13474.151 -1558.5427 31390.33 92000 274.95502 -13549.37 0 -13478.325 -1011.2972 31378.858 Loop time of 5.39404 on 1 procs for 1000 steps with 2000 atoms Performance: 16.018 ns/day, 1.498 hours/ns, 185.390 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2867 | 5.2867 | 5.2867 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034304 | 0.034304 | 0.034304 | 0.0 | 0.64 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.063083 | 0.063083 | 0.063083 | 0.0 | 1.17 Other | | 0.009897 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176095 ave 176095 max 176095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176095 Ave neighs/atom = 88.0475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.955188055024, Press = -0.630310489342514 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 274.95502 -13549.37 0 -13478.325 -1011.2972 31378.858 93000 266.72684 -13549.676 0 -13480.756 -962.73245 31377.557 Loop time of 4.57721 on 1 procs for 1000 steps with 2000 atoms Performance: 18.876 ns/day, 1.271 hours/ns, 218.474 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4829 | 4.4829 | 4.4829 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 0.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.066605 | 0.066605 | 0.066605 | 0.0 | 1.46 Other | | 0.009428 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176048 ave 176048 max 176048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176048 Ave neighs/atom = 88.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960220517472, Press = -0.748674655922636 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 266.72684 -13549.676 0 -13480.756 -962.73245 31377.557 94000 275.35657 -13546.709 0 -13475.56 -883.61339 31382.084 Loop time of 5.11734 on 1 procs for 1000 steps with 2000 atoms Performance: 16.884 ns/day, 1.421 hours/ns, 195.414 timesteps/s 80.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0226 | 5.0226 | 5.0226 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 0.52 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058621 | 0.058621 | 0.058621 | 0.0 | 1.15 Other | | 0.009478 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175969 ave 175969 max 175969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175969 Ave neighs/atom = 87.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958022651153, Press = -0.608158405923991 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 275.35657 -13546.709 0 -13475.56 -883.61339 31382.084 95000 275.20829 -13548.39 0 -13477.279 -1182.6333 31382.644 Loop time of 5.67372 on 1 procs for 1000 steps with 2000 atoms Performance: 15.228 ns/day, 1.576 hours/ns, 176.251 timesteps/s 74.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5638 | 5.5638 | 5.5638 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019018 | 0.019018 | 0.019018 | 0.0 | 0.34 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.081067 | 0.081067 | 0.081067 | 0.0 | 1.43 Other | | 0.009824 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176020 ave 176020 max 176020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176020 Ave neighs/atom = 88.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.962986576806, Press = -0.625388922204039 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 275.20829 -13548.39 0 -13477.279 -1182.6333 31382.644 96000 271.66488 -13546.8 0 -13476.604 -2053.7007 31394.409 Loop time of 5.1619 on 1 procs for 1000 steps with 2000 atoms Performance: 16.738 ns/day, 1.434 hours/ns, 193.727 timesteps/s 83.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9962 | 4.9962 | 4.9962 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031754 | 0.031754 | 0.031754 | 0.0 | 0.62 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1085 | 0.1085 | 0.1085 | 0.0 | 2.10 Other | | 0.02546 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175988 ave 175988 max 175988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175988 Ave neighs/atom = 87.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.962473339267, Press = -0.704960238688769 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 271.66488 -13546.8 0 -13476.604 -2053.7007 31394.409 97000 280.95388 -13549.372 0 -13476.776 -2519.8315 31398.826 Loop time of 4.72983 on 1 procs for 1000 steps with 2000 atoms Performance: 18.267 ns/day, 1.314 hours/ns, 211.424 timesteps/s 93.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.612 | 4.612 | 4.612 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019929 | 0.019929 | 0.019929 | 0.0 | 0.42 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.08798 | 0.08798 | 0.08798 | 0.0 | 1.86 Other | | 0.009926 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176105 ave 176105 max 176105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176105 Ave neighs/atom = 88.0525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951229325395, Press = -0.639148036656778 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 280.95388 -13549.372 0 -13476.776 -2519.8315 31398.826 98000 271.51518 -13547.467 0 -13477.31 -2419.7578 31398.176 Loop time of 5.16665 on 1 procs for 1000 steps with 2000 atoms Performance: 16.723 ns/day, 1.435 hours/ns, 193.549 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 | 5.0545 | 5.0545 | 5.0545 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020792 | 0.020792 | 0.020792 | 0.0 | 0.40 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.081051 | 0.081051 | 0.081051 | 0.0 | 1.57 Other | | 0.01025 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175908 ave 175908 max 175908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175908 Ave neighs/atom = 87.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9816076183, Press = -0.65524898437669 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 271.51518 -13547.467 0 -13477.31 -2419.7578 31398.176 99000 276.74882 -13548.155 0 -13476.645 -2733.1746 31401.189 Loop time of 5.0095 on 1 procs for 1000 steps with 2000 atoms Performance: 17.247 ns/day, 1.392 hours/ns, 199.621 timesteps/s 82.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9212 | 4.9212 | 4.9212 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060165 | 0.060165 | 0.060165 | 0.0 | 1.20 Other | | 0.009432 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175845 ave 175845 max 175845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175845 Ave neighs/atom = 87.9225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.987224118146, Press = -0.697438241097088 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 276.74882 -13548.155 0 -13476.645 -2733.1746 31401.189 100000 276.18655 -13548.836 0 -13477.472 -1974.682 31394.14 Loop time of 5.6249 on 1 procs for 1000 steps with 2000 atoms Performance: 15.360 ns/day, 1.562 hours/ns, 177.781 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4751 | 5.4751 | 5.4751 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019964 | 0.019964 | 0.019964 | 0.0 | 0.35 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.10773 | 0.10773 | 0.10773 | 0.0 | 1.92 Other | | 0.02212 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175973 ave 175973 max 175973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175973 Ave neighs/atom = 87.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.0099999668, Press = -0.670476754040953 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 276.18655 -13548.836 0 -13477.472 -1974.682 31394.14 101000 265.26028 -13549.316 0 -13480.775 -1540.5575 31383.863 Loop time of 4.74828 on 1 procs for 1000 steps with 2000 atoms Performance: 18.196 ns/day, 1.319 hours/ns, 210.603 timesteps/s 91.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6396 | 4.6396 | 4.6396 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.079086 | 0.079086 | 0.079086 | 0.0 | 1.67 Other | | 0.009686 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175869 ave 175869 max 175869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175869 Ave neighs/atom = 87.9345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.996224865356, Press = -0.488904678573597 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 265.26028 -13549.316 0 -13480.775 -1540.5575 31383.863 102000 280.39726 -13548.488 0 -13476.036 -1689.3906 31388.176 Loop time of 5.09277 on 1 procs for 1000 steps with 2000 atoms Performance: 16.965 ns/day, 1.415 hours/ns, 196.357 timesteps/s 81.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9696 | 4.9696 | 4.9696 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.095206 | 0.095206 | 0.095206 | 0.0 | 1.87 Other | | 0.0094 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176129 ave 176129 max 176129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176129 Ave neighs/atom = 88.0645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.996852048081, Press = -0.562483449310568 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 280.39726 -13548.488 0 -13476.036 -1689.3906 31388.176 103000 278.79292 -13551.173 0 -13479.135 -2622.7135 31396.494 Loop time of 5.14067 on 1 procs for 1000 steps with 2000 atoms Performance: 16.807 ns/day, 1.428 hours/ns, 194.527 timesteps/s 81.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0516 | 5.0516 | 5.0516 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01881 | 0.01881 | 0.01881 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.060614 | 0.060614 | 0.060614 | 0.0 | 1.18 Other | | 0.009617 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175958 ave 175958 max 175958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175958 Ave neighs/atom = 87.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.999155509331, Press = -0.569122001410806 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 278.79292 -13551.173 0 -13479.135 -2622.7135 31396.494 104000 277.26578 -13549.002 0 -13477.359 -3970.2362 31415.978 Loop time of 4.48079 on 1 procs for 1000 steps with 2000 atoms Performance: 19.282 ns/day, 1.245 hours/ns, 223.175 timesteps/s 91.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3782 | 4.3782 | 4.3782 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 0.41 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.074324 | 0.074324 | 0.074324 | 0.0 | 1.66 Other | | 0.00989 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175876 ave 175876 max 175876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175876 Ave neighs/atom = 87.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.007121977754, Press = -0.460428110859142 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 277.26578 -13549.002 0 -13477.359 -3970.2362 31415.978 105000 275.59856 -13549.245 0 -13478.033 -3156.3433 31404.552 Loop time of 4.55497 on 1 procs for 1000 steps with 2000 atoms Performance: 18.968 ns/day, 1.265 hours/ns, 219.540 timesteps/s 89.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4422 | 4.4422 | 4.4422 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018533 | 0.018533 | 0.018533 | 0.0 | 0.41 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.084527 | 0.084527 | 0.084527 | 0.0 | 1.86 Other | | 0.009721 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175874 ave 175874 max 175874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175874 Ave neighs/atom = 87.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.015974198123, Press = -0.486207070534606 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 275.59856 -13549.245 0 -13478.033 -3156.3433 31404.552 106000 274.38732 -13547.419 0 -13476.519 -866.80939 31379.308 Loop time of 4.61653 on 1 procs for 1000 steps with 2000 atoms Performance: 18.715 ns/day, 1.282 hours/ns, 216.613 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 | 4.5151 | 4.5151 | 4.5151 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.073648 | 0.073648 | 0.073648 | 0.0 | 1.60 Other | | 0.009601 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175991 ave 175991 max 175991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175991 Ave neighs/atom = 87.9955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038284526517, Press = -0.448524169169753 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 274.38732 -13547.419 0 -13476.519 -866.80939 31379.308 107000 280.07111 -13550.001 0 -13477.633 -1200.3372 31380.725 Loop time of 3.97115 on 1 procs for 1000 steps with 2000 atoms Performance: 21.757 ns/day, 1.103 hours/ns, 251.816 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 | 3.8862 | 3.8862 | 3.8862 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 0.45 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.057439 | 0.057439 | 0.057439 | 0.0 | 1.45 Other | | 0.009577 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176094 ave 176094 max 176094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176094 Ave neighs/atom = 88.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023796777254, Press = -0.419358861868577 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 280.07111 -13550.001 0 -13477.633 -1200.3372 31380.725 108000 273.25553 -13546.622 0 -13476.015 -2004.8336 31393.781 Loop time of 4.02816 on 1 procs for 1000 steps with 2000 atoms Performance: 21.449 ns/day, 1.119 hours/ns, 248.253 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9424 | 3.9424 | 3.9424 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 0.47 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.057347 | 0.057347 | 0.057347 | 0.0 | 1.42 Other | | 0.009542 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176064 ave 176064 max 176064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176064 Ave neighs/atom = 88.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.001817117885, Press = -0.369295902999603 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 273.25553 -13546.622 0 -13476.015 -2004.8336 31393.781 109000 270.13141 -13551.871 0 -13482.071 -3059.432 31401.419 Loop time of 4.19033 on 1 procs for 1000 steps with 2000 atoms Performance: 20.619 ns/day, 1.164 hours/ns, 238.645 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1026 | 4.1026 | 4.1026 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019033 | 0.019033 | 0.019033 | 0.0 | 0.45 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.058827 | 0.058827 | 0.058827 | 0.0 | 1.40 Other | | 0.009815 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176065 ave 176065 max 176065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176065 Ave neighs/atom = 88.0325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986463761108, Press = -0.483010120717594 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 270.13141 -13551.871 0 -13482.071 -3059.432 31401.419 110000 276.41559 -13548.419 0 -13476.996 -4328.7598 31421.744 Loop time of 4.20499 on 1 procs for 1000 steps with 2000 atoms Performance: 20.547 ns/day, 1.168 hours/ns, 237.813 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1087 | 4.1087 | 4.1087 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 0.66 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.05866 | 0.05866 | 0.05866 | 0.0 | 1.40 Other | | 0.00979 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175650 ave 175650 max 175650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175650 Ave neighs/atom = 87.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975494264155, Press = -0.435389794400335 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 276.41559 -13548.419 0 -13476.996 -4328.7598 31421.744 111000 277.8024 -13546.751 0 -13474.97 -1773.603 31390.879 Loop time of 3.93505 on 1 procs for 1000 steps with 2000 atoms Performance: 21.957 ns/day, 1.093 hours/ns, 254.126 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 | 3.8509 | 3.8509 | 3.8509 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 0.46 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.056346 | 0.056346 | 0.056346 | 0.0 | 1.43 Other | | 0.009616 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175747 ave 175747 max 175747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175747 Ave neighs/atom = 87.8735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.972682795721, Press = -0.281146739221228 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 277.8024 -13546.751 0 -13474.97 -1773.603 31390.879 112000 277.10743 -13549.929 0 -13478.327 -1945.8761 31387.508 Loop time of 3.74124 on 1 procs for 1000 steps with 2000 atoms Performance: 23.094 ns/day, 1.039 hours/ns, 267.291 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 | 3.6623 | 3.6623 | 3.6623 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017139 | 0.017139 | 0.017139 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.052639 | 0.052639 | 0.052639 | 0.0 | 1.41 Other | | 0.009176 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176067 ave 176067 max 176067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176067 Ave neighs/atom = 88.0335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.991438939236, Press = -0.378047541525948 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 277.10743 -13549.929 0 -13478.327 -1945.8761 31387.508 113000 278.66753 -13546.382 0 -13474.376 -1266.7204 31385.574 Loop time of 3.78359 on 1 procs for 1000 steps with 2000 atoms Performance: 22.835 ns/day, 1.051 hours/ns, 264.300 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 | 3.7033 | 3.7033 | 3.7033 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017291 | 0.017291 | 0.017291 | 0.0 | 0.46 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.053519 | 0.053519 | 0.053519 | 0.0 | 1.41 Other | | 0.009474 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175839 ave 175839 max 175839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175839 Ave neighs/atom = 87.9195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00927027471, Press = -0.391681472190495 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 278.66753 -13546.382 0 -13474.376 -1266.7204 31385.574 114000 265.27242 -13547.758 0 -13479.214 -1324.5344 31385.276 Loop time of 3.76616 on 1 procs for 1000 steps with 2000 atoms Performance: 22.941 ns/day, 1.046 hours/ns, 265.523 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 | 3.686 | 3.686 | 3.686 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 0.46 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.053168 | 0.053168 | 0.053168 | 0.0 | 1.41 Other | | 0.009533 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176119 ave 176119 max 176119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176119 Ave neighs/atom = 88.0595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.025576143429, Press = -0.274297611948789 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.751 | 3.751 | 3.751 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 265.27242 -13547.758 0 -13479.214 -1324.5344 31385.276 115000 282.74662 -13548.199 0 -13475.139 -4031.4354 31417.498 Loop time of 3.86078 on 1 procs for 1000 steps with 2000 atoms Performance: 22.379 ns/day, 1.072 hours/ns, 259.015 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 | 3.7788 | 3.7788 | 3.7788 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017461 | 0.017461 | 0.017461 | 0.0 | 0.45 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.054955 | 0.054955 | 0.054955 | 0.0 | 1.42 Other | | 0.009562 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176084 ave 176084 max 176084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176084 Ave neighs/atom = 88.042 Neighbor list builds = 0 Dangerous builds = 0 31367.2027649434 ALL DONE Total wall time: 0:10:06