LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.90574 3.90574 3.90574 Created orthogonal box = (0 0 0) to (39.0574 39.0574 39.0574) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1206 ghost atom cutoff = 12.1206 binsize = 6.0603, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.46 | 11.46 | 11.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -80112.922 0 -79961.39 2716.4763 59581.292 1000 290.09006 -79952.712 0 -79802.762 8194.2214 59639.736 Loop time of 37.5068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.419 hours/ns, 26.662 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.088 | 37.088 | 37.088 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0905 | 0.0905 | 0.0905 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.29518 | 0.29518 | 0.29518 | 0.0 | 0.79 Other | | 0.03363 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.39752e+06 ave 1.39752e+06 max 1.39752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1397516 Ave neighs/atom = 349.379 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 290.09006 -79952.712 0 -79802.762 8194.2214 59639.736 2000 284.92842 -79956.384 0 -79809.101 2717.3423 59656.181 Loop time of 33.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.593 ns/day, 9.257 hours/ns, 30.006 timesteps/s 44.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.861 | 32.861 | 32.861 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14388 | 0.14388 | 0.14388 | 0.0 | 0.43 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.28397 | 0.28397 | 0.28397 | 0.0 | 0.85 Other | | 0.03705 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403908 Ave neighs/atom = 350.977 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 284.92842 -79956.384 0 -79809.101 2717.3423 59656.181 3000 272.25798 -79952.189 0 -79811.456 -3608.0942 59679.782 Loop time of 34.7954 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.665 hours/ns, 28.739 timesteps/s 44.0% CPU use with 1 MPI tasks x OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.913 | 32.913 | 32.913 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093864 | 0.093864 | 0.093864 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 0.56 Other | | 0.04082 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40406e+06 ave 1.40406e+06 max 1.40406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404064 Ave neighs/atom = 351.016 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 236.86286 -79975.079 0 -79852.642 4630.567 59639.557 4000 251.90198 -79977.468 0 -79847.257 4595.7645 59638.787 Loop time of 39.7849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.051 hours/ns, 25.135 timesteps/s 37.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.243 | 39.243 | 39.243 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3062 | 0.3062 | 0.3062 | 0.0 | 0.77 Other | | 0.07938 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404028 Ave neighs/atom = 351.007 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) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 251.90198 -79977.468 0 -79847.257 4595.7645 59638.787 5000 252.59047 -79984.283 0 -79853.717 -6098.1214 59672.076 Loop time of 40.1213 on 1 procs for 1000 steps with 4000 atoms Performance: 2.153 ns/day, 11.145 hours/ns, 24.924 timesteps/s 39.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.584 | 39.584 | 39.584 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18415 | 0.18415 | 0.18415 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.33163 | 0.33163 | 0.33163 | 0.0 | 0.83 Other | | 0.02125 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403961 Ave neighs/atom = 350.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.050887295213, Press = -811.204336974311 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 299.88659 -79967.744 0 -79812.729 815.41204 59657.969 6000 289.00903 -79955.57 0 -79806.178 2035.7066 59659.199 Loop time of 34.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.722 hours/ns, 28.572 timesteps/s 43.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.633 | 34.633 | 34.633 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12406 | 0.12406 | 0.12406 | 0.0 | 0.35 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18649 | 0.18649 | 0.18649 | 0.0 | 0.53 Other | | 0.05575 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403932 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.97966892781, Press = 34.9853633132958 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 289.00903 -79955.57 0 -79806.178 2035.7066 59659.199 7000 284.85034 -79957.06 0 -79809.818 2723.1413 59656.062 Loop time of 38.3365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.649 hours/ns, 26.085 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.881 | 37.881 | 37.881 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.27963 | 0.27963 | 0.27963 | 0.0 | 0.73 Other | | 0.0438 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403817 Ave neighs/atom = 350.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854134171398, Press = 16.2970796758923 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 284.85034 -79957.06 0 -79809.818 2723.1413 59656.062 8000 281.53325 -79960.296 0 -79814.769 4549.7485 59648.239 Loop time of 33.7683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.559 ns/day, 9.380 hours/ns, 29.614 timesteps/s 43.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.261 | 33.261 | 33.261 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.35462 | 0.35462 | 0.35462 | 0.0 | 1.05 Other | | 0.0313 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403646 Ave neighs/atom = 350.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737795944622, Press = -17.1614933102956 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 300.82312 -79949.889 0 -79794.39 -1685.8564 59675.129 9000 319.84192 -79952.815 0 -79787.485 -3465.9314 59680.436 Loop time of 35.638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.899 hours/ns, 28.060 timesteps/s 42.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.061 | 35.061 | 35.061 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.37127 | 0.37127 | 0.37127 | 0.0 | 1.04 Other | | 0.04057 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403940 Ave neighs/atom = 350.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.452732061593, Press = -20.39575476932 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 319.84192 -79952.815 0 -79787.485 -3465.9314 59680.436 10000 304.99977 -79955.922 0 -79798.264 7025.1085 59642.65 Loop time of 35.818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.412 ns/day, 9.949 hours/ns, 27.919 timesteps/s 42.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.311 | 35.311 | 35.311 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10267 | 0.10267 | 0.10267 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.33284 | 0.33284 | 0.33284 | 0.0 | 0.93 Other | | 0.07149 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40368e+06 ave 1.40368e+06 max 1.40368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403681 Ave neighs/atom = 350.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.233772914958, Press = -5.42783897677853 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 304.99977 -79955.922 0 -79798.264 7025.1085 59642.65 11000 320.11512 -79953.025 0 -79787.554 -8800.1465 59698.63 Loop time of 35.6937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.915 hours/ns, 28.016 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.213 | 35.213 | 35.213 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09762 | 0.09762 | 0.09762 | 0.0 | 0.27 Output | 1.7881e-0-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.25244 | 0.25244 | 0.25244 | 0.0 | 0.77 Other | | 0.06166 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404103 Ave neighs/atom = 351.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.280516058438, Press = 0.228288207247869 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 280.10824 -79974.093 0 -79829.302 106.86768 59656.719 12000 268.17629 -79971.224 0 -79832.601 -393.74497 59659.485 Loop time of 30.9605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.791 ns/day, 8.600 hours/ns, 32.299 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.666 | 30.666 | 30.666 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084074 | 0.084074 | 0.084074 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18138 | 0.18138 | 0.18138 | 0.0 | 0.59 Other | | 0.02938 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403954 Ave neighs/atom = 350.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.331409214132, Press = 1.012031600766 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 268.17629 -79971.224 0 -79832.601 -393.74497 59659.485 13000 270.72115 -79969.34 0 -79829.401 -2410.7041 59667.292 Loop time of 25.685 on 1 procs for 1000 steps with 4000 atoms Performance: 3.364 ns/day, 7.135 hours/ns, 38.933 timesteps/s 58.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.361 | 25.361 | 25.361 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084118 | 0.084118 | 0.084118 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2195 | 0.2195 | 0.2195 | 0.0 | 0.85 Other | | 0.02043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403992 Ave neighs/atom = 350.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.565300245896, Press = 0.86687202864963 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 270.72115 -79969.34 0 -79829.401 -2410.7041 59667.292 14000 277.12964 -79966.956 0 -79823.704 -5487.9429 59679.233 Loop time of 29.9831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.329 hours/ns, 33.352 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.653 | 29.653 | 29.653 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 0.34 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.19416 | 0.19416 | 0.19416 | 0.0 | 0.65 Other | | 0.03378 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403997 Ave neighs/atom = 350.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.731613066042, Press = 4.03082574137182 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 277.12964 -79966.956 0 -79823.704 -5487.9429 59679.233 15000 269.22318 -79971.639 0 -79832.474 -427.42693 59659.427 Loop time of 23.9205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.612 ns/day, 6.645 hours/ns, 41.805 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.642 | 23.642 | 23.642 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.47 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.60 Other | | 0.02087 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403893 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900693376547, Press = 6.51392978339683 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 269.22318 -79971.639 0 -79832.474 -427.42693 59659.427 16000 271.15713 -79967.429 0 -79827.265 1671.0672 59654.338 Loop time of 22.8639 on 1 procs for 1000 steps with 4000 atoms Performance: 3.779 ns/day, 6.351 hours/ns, 43.737 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.614 | 22.614 | 22.614 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093039 | 0.093039 | 0.093039 | 0.0 | 0.41 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.124 | 0.124 | 0.124 | 0.0 | 0.54 Other | | 0.03289 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403926 Ave neighs/atom = 350.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.955403372858, Press = 2.85846782900073 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 271.15713 -79967.429 0 -79827.265 1671.0672 59654.338 17000 270.58561 -79973.141 0 -79833.272 359.99713 59656.135 Loop time of 22.9151 on 1 procs for 1000 steps with 4000 atoms Performance: 3.770 ns/day, 6.365 hours/ns, 43.639 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.6 | 22.6 | 22.6 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069753 | 0.069753 | 0.069753 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19991 | 0.19991 | 0.19991 | 0.0 | 0.87 Other | | 0.04518 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404008 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976107919059, Press = 2.5323892008382 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 270.58561 -79973.141 0 -79833.272 359.99713 59656.135 18000 276.12204 -79973.771 0 -79831.04 -388.92875 59658.497 Loop time of 20.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.301 ns/day, 5.580 hours/ns, 49.777 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.818 | 19.818 | 19.818 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052757 | 0.052757 | 0.052757 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17061 | 0.17061 | 0.17061 | 0.0 | 0.85 Other | | 0.04844 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403776 Ave neighs/atom = 350.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.055345782124, Press = 3.80550470619624 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 276.12204 -79973.771 0 -79831.04 -388.92875 59658.497 19000 275.90559 -79968.919 0 -79826.3 2636.9062 59650.431 Loop time of 20.4652 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.685 hours/ns, 48.863 timesteps/s 74.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.215 | 20.215 | 20.215 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0531 | 0.0531 | 0.0531 | 0.0 | 0.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17626 | 0.17626 | 0.17626 | 0.0 | 0.86 Other | | 0.02037 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403971 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755546601227, Press = -4.00944705725409 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 333.61105 -79936.866 0 -79764.418 -7146.3043 59701.275 20000 328.80594 -79938.279 0 -79768.316 -1687.0139 59681.74 Loop time of 20.7786 on 1 procs for 1000 steps with 4000 atoms Performance: 4.158 ns/day, 5.772 hours/ns, 48.127 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.488 | 20.488 | 20.488 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095237 | 0.095237 | 0.095237 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.74 Other | | 0.04119 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40329e+06 ave 1.40329e+06 max 1.40329e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403294 Ave neighs/atom = 350.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774401679218, Press = 2.57214330952953 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 328.80594 -79938.279 0 -79768.316 -1687.0139 59681.74 21000 342.13191 -79943.314 0 -79766.462 3898.2441 59660.621 Loop time of 21.922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.941 ns/day, 6.089 hours/ns, 45.616 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.657 | 21.657 | 21.657 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073853 | 0.073853 | 0.073853 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16736 | 0.16736 | 0.16736 | 0.0 | 0.76 Other | | 0.02385 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40334e+06 ave 1.40334e+06 max 1.40334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403342 Ave neighs/atom = 350.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.686977422229, Press = 0.940082913174996 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 342.13191 -79943.314 0 -79766.462 3898.2441 59660.621 22000 332.33218 -79938.646 0 -79766.86 -1094.4426 59679.548 Loop time of 20.1037 on 1 procs for 1000 steps with 4000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.742 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.845 | 19.845 | 19.845 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065461 | 0.065461 | 0.065461 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.172 | 0.172 | 0.172 | 0.0 | 0.86 Other | | 0.02146 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40364e+06 ave 1.40364e+06 max 1.40364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403637 Ave neighs/atom = 350.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.642108290964, Press = -2.02690906739704 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 332.33218 -79938.646 0 -79766.86 -1094.4426 59679.548 23000 331.48895 -79940.539 0 -79769.189 -3837.961 59687.992 Loop time of 17.0435 on 1 procs for 1000 steps with 4000 atoms Performance: 5.069 ns/day, 4.734 hours/ns, 58.673 timesteps/s 97.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055903 | 0.055903 | 0.055903 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14553 | 0.14553 | 0.14553 | 0.0 | 0.85 Other | | 0.02162 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40354e+06 ave 1.40354e+06 max 1.40354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403535 Ave neighs/atom = 350.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.564445835906, Press = 0.52517141571841 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 331.48895 -79940.539 0 -79769.189 -3837.961 59687.992 24000 337.19589 -79938.572 0 -79764.272 3218.417 59665.034 Loop time of 16.6037 on 1 procs for 1000 steps with 4000 atoms Performance: 5.204 ns/day, 4.612 hours/ns, 60.227 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.396 | 16.396 | 16.396 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055325 | 0.055325 | 0.055325 | 0.0 | 0.33 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.13107 | 0.13107 | 0.13107 | 0.0 | 0.79 Other | | 0.02134 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40366e+06 ave 1.40366e+06 max 1.40366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403663 Ave neighs/atom = 350.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.576111688324, Press = 1.95789310607763 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 337.19589 -79938.572 0 -79764.272 3218.417 59665.034 25000 332.49437 -79938.684 0 -79766.814 5561.9064 59656.859 Loop time of 16.5414 on 1 procs for 1000 steps with 4000 atoms Performance: 5.223 ns/day, 4.595 hours/ns, 60.454 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.334 | 16.334 | 16.334 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054686 | 0.054686 | 0.054686 | 0.0 | 0.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13127 | 0.13127 | 0.13127 | 0.0 | 0.79 Other | | 0.0213 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40367e+06 ave 1.40367e+06 max 1.40367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403669 Ave neighs/atom = 350.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.60945378288, Press = -1.53170610465333 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 332.49437 -79938.684 0 -79766.814 5561.9064 59656.859 26000 332.45207 -79939.614 0 -79767.766 -5152.2121 59692.989 Loop time of 15.8081 on 1 procs for 1000 steps with 4000 atoms Performance: 5.466 ns/day, 4.391 hours/ns, 63.259 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.615 | 15.615 | 15.615 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0512 | 0.0512 | 0.0512 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.77 Other | | 0.02044 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40365e+06 ave 1.40365e+06 max 1.40365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403653 Ave neighs/atom = 350.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74566166616, Press = -1.32077530995269 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 332.45207 -79939.614 0 -79767.766 -5152.2121 59692.989 27000 336.86584 -79935.356 0 -79761.226 83.300355 59677.205 Loop time of 14.3335 on 1 procs for 1000 steps with 4000 atoms Performance: 6.028 ns/day, 3.982 hours/ns, 69.767 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.158 | 14.158 | 14.158 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047024 | 0.047024 | 0.047024 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.76 Other | | 0.01984 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40354e+06 ave 1.40354e+06 max 1.40354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403543 Ave neighs/atom = 350.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804474783012, Press = 1.2075135389334 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 336.86584 -79935.356 0 -79761.226 83.300355 59677.205 28000 337.7485 -79942.896 0 -79768.31 2531.4813 59665.306 Loop time of 15.2544 on 1 procs for 1000 steps with 4000 atoms Performance: 5.664 ns/day, 4.237 hours/ns, 65.555 timesteps/s 97.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.055 | 15.055 | 15.055 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05023 | 0.05023 | 0.05023 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.85 Other | | 0.02021 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4036e+06 ave 1.4036e+06 max 1.4036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403600 Ave neighs/atom = 350.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928681562559, Press = 0.0954704399317318 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 337.7485 -79942.896 0 -79768.31 2531.4813 59665.306 29000 337.68426 -79936.843 0 -79762.291 35.256252 59676.783 Loop time of 15.5056 on 1 procs for 1000 steps with 4000 atoms Performance: 5.572 ns/day, 4.307 hours/ns, 64.493 timesteps/s 97.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.311 | 15.311 | 15.311 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051758 | 0.051758 | 0.051758 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.79 Other | | 0.02049 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40374e+06 ave 1.40374e+06 max 1.40374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403745 Ave neighs/atom = 350.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967768360633, Press = -0.506305363828166 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 337.68426 -79936.843 0 -79762.291 35.256252 59676.783 30000 326.62432 -79936.863 0 -79768.028 -5372.4862 59694.768 Loop time of 15.4412 on 1 procs for 1000 steps with 4000 atoms Performance: 5.595 ns/day, 4.289 hours/ns, 64.762 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.251 | 15.251 | 15.251 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050581 | 0.050581 | 0.050581 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1193 | 0.1193 | 0.1193 | 0.0 | 0.77 Other | | 0.0204 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403784 Ave neighs/atom = 350.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952454300431, Press = 0.223552641653373 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 326.62432 -79936.863 0 -79768.028 -5372.4862 59694.768 31000 324.43024 -79938.409 0 -79770.707 5631.2071 59656.47 Loop time of 15.2335 on 1 procs for 1000 steps with 4000 atoms Performance: 5.672 ns/day, 4.232 hours/ns, 65.645 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.029 | 15.029 | 15.029 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065496 | 0.065496 | 0.065496 | 0.0 | 0.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11884 | 0.11884 | 0.11884 | 0.0 | 0.78 Other | | 0.02028 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40338e+06 ave 1.40338e+06 max 1.40338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403377 Ave neighs/atom = 350.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916539539809, Press = 2.16388677398838 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 324.43024 -79938.409 0 -79770.707 5631.2071 59656.47 32000 330.19943 -79936.267 0 -79765.583 3251.0308 59665.855 Loop time of 14.796 on 1 procs for 1000 steps with 4000 atoms Performance: 5.839 ns/day, 4.110 hours/ns, 67.586 timesteps/s 98.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.613 | 14.613 | 14.613 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049744 | 0.049744 | 0.049744 | 0.0 | 0.34 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11283 | 0.11283 | 0.11283 | 0.0 | 0.76 Other | | 0.01992 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40365e+06 ave 1.40365e+06 max 1.40365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403646 Ave neighs/atom = 350.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843923238015, Press = -0.868137929070981 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 330.19943 -79936.267 0 -79765.583 3251.0308 59665.855 33000 333.1137 -79938.986 0 -79766.796 -2383.5537 59683.769 Loop time of 14.9256 on 1 procs for 1000 steps with 4000 atoms Performance: 5.789 ns/day, 4.146 hours/ns, 66.999 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.743 | 14.743 | 14.743 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048904 | 0.048904 | 0.048904 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11324 | 0.11324 | 0.11324 | 0.0 | 0.76 Other | | 0.02001 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403788 Ave neighs/atom = 350.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828707965216, Press = -0.0446639544953438 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 333.1137 -79938.986 0 -79766.796 -2383.5537 59683.769 34000 335.22571 -79939.036 0 -79765.754 1829.1667 59669.329 Loop time of 14.9545 on 1 procs for 1000 steps with 4000 atoms Performance: 5.778 ns/day, 4.154 hours/ns, 66.870 timesteps/s 98.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.767 | 14.767 | 14.767 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05051 | 0.05051 | 0.05051 | 0.0 | 0.34 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.78 Other | | 0.02016 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40361e+06 ave 1.40361e+06 max 1.40361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403614 Ave neighs/atom = 350.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921615135425, Press = 1.05146918679832 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 335.22571 -79939.036 0 -79765.754 1829.1667 59669.329 35000 334.89966 -79937.785 0 -79764.672 2781.9793 59666.738 Loop time of 15.2878 on 1 procs for 1000 steps with 4000 atoms Performance: 5.652 ns/day, 4.247 hours/ns, 65.411 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 | 15.097 | 15.097 | 15.097 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050599 | 0.050599 | 0.050599 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.78 Other | | 0.02076 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40381e+06 ave 1.40381e+06 max 1.40381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403810 Ave neighs/atom = 350.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948312095091, Press = -0.190863553823846 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 334.89966 -79937.785 0 -79764.672 2781.9793 59666.738 36000 331.44456 -79938.717 0 -79767.389 -4903.2908 59692.339 Loop time of 14.4311 on 1 procs for 1000 steps with 4000 atoms Performance: 5.987 ns/day, 4.009 hours/ns, 69.295 timesteps/s 96.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.248 | 14.248 | 14.248 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046844 | 0.046844 | 0.046844 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11697 | 0.11697 | 0.11697 | 0.0 | 0.81 Other | | 0.01941 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40364e+06 ave 1.40364e+06 max 1.40364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403643 Ave neighs/atom = 350.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.008209822705, Press = -1.24008842188397 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 331.44456 -79938.717 0 -79767.389 -4903.2908 59692.339 37000 333.44758 -79936.537 0 -79764.174 -4634.7659 59692.667 Loop time of 13.7589 on 1 procs for 1000 steps with 4000 atoms Performance: 6.280 ns/day, 3.822 hours/ns, 72.680 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 | 13.593 | 13.593 | 13.593 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04404 | 0.04404 | 0.04404 | 0.0 | 0.32 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10291 | 0.10291 | 0.10291 | 0.0 | 0.75 Other | | 0.01893 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40348e+06 ave 1.40348e+06 max 1.40348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403475 Ave neighs/atom = 350.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.01716356517, Press = 1.33349480744457 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 333.44758 -79936.537 0 -79764.174 -4634.7659 59692.667 38000 325.6413 -79943.479 0 -79775.152 5763.9349 59653.603 Loop time of 13.8981 on 1 procs for 1000 steps with 4000 atoms Performance: 6.217 ns/day, 3.861 hours/ns, 71.952 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 | 13.731 | 13.731 | 13.731 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044389 | 0.044389 | 0.044389 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10421 | 0.10421 | 0.10421 | 0.0 | 0.75 Other | | 0.01894 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40332e+06 ave 1.40332e+06 max 1.40332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403318 Ave neighs/atom = 350.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.970039248913, Press = 1.15449444925636 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 325.6413 -79943.479 0 -79775.152 5763.9349 59653.603 39000 334.48252 -79939.741 0 -79766.843 905.84659 59672.247 Loop time of 13.8936 on 1 procs for 1000 steps with 4000 atoms Performance: 6.219 ns/day, 3.859 hours/ns, 71.976 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.726 | 13.726 | 13.726 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044542 | 0.044542 | 0.044542 | 0.0 | 0.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10382 | 0.10382 | 0.10382 | 0.0 | 0.75 Other | | 0.01893 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40355e+06 ave 1.40355e+06 max 1.40355e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403552 Ave neighs/atom = 350.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944433504782, Press = -0.702816366130905 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 334.48252 -79939.741 0 -79766.843 905.84659 59672.247 40000 330.70898 -79941.263 0 -79770.315 -3901.8266 59687.908 Loop time of 13.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 6.244 ns/day, 3.844 hours/ns, 72.267 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 | 13.671 | 13.671 | 13.671 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044742 | 0.044742 | 0.044742 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.75 Other | | 0.01862 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4037e+06 ave 1.4037e+06 max 1.4037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403703 Ave neighs/atom = 350.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883561328411, Press = -0.585058332785538 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 330.70898 -79941.263 0 -79770.315 -3901.8266 59687.908 41000 329.45796 -79940.528 0 -79770.227 -1607.6209 59680.393 Loop time of 13.7831 on 1 procs for 1000 steps with 4000 atoms Performance: 6.269 ns/day, 3.829 hours/ns, 72.552 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.617 | 13.617 | 13.617 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044361 | 0.044361 | 0.044361 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.75 Other | | 0.0 | 0.02117 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403954 Ave neighs/atom = 350.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.196457254682, Press = -1.38808347948008 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 255.7613 -79979.682 0 -79847.476 1268.4063 59649.192 42000 250.82772 -79979.92 0 -79850.264 -444.33619 59654.834 Loop time of 15.9315 on 1 procs for 1000 steps with 4000 atoms Performance: 5.423 ns/day, 4.425 hours/ns, 62.769 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 | 15.727 | 15.727 | 15.727 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05351 | 0.05351 | 0.05351 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.82 Other | | 0.02074 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403778 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.173779295908, Press = -2.1469308057056 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 250.82772 -79979.92 0 -79850.264 -444.33619 59654.834 43000 252.64788 -79984.499 0 -79853.903 -6149.979 59672.127 Loop time of 15.9088 on 1 procs for 1000 steps with 4000 atoms Performance: 5.431 ns/day, 4.419 hours/ns, 62.858 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 | 15.704 | 15.704 | 15.704 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0538 | 0.0538 | 0.0538 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.82 Other | | 0.02063 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403965 Ave neighs/atom = 350.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148124723021, Press = -1.80257374772035 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 252.64788 -79984.499 0 -79853.903 -6149.979 59672.127 44000 250.61655 -79978.071 0 -79848.525 -1375.71 59658.861 Loop time of 15.6665 on 1 procs for 1000 steps with 4000 atoms Performance: 5.515 ns/day, 4.352 hours/ns, 63.831 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 | 15.467 | 15.467 | 15.467 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052716 | 0.052716 | 0.052716 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.81 Other | | 0.02035 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404046 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.11473868743, Press = -0.410788648504363 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 250.61655 -79978.071 0 -79848.525 -1375.71 59658.861 45000 261.2869 -79981.666 0 -79846.604 2765.9974 59643.386 Loop time of 13.1885 on 1 procs for 1000 steps with 4000 atoms Performance: 6.551 ns/day, 3.663 hours/ns, 75.824 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 | 13.027 | 13.027 | 13.027 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042944 | 0.042944 | 0.042944 | 0.0 | 0.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10064 | 0.10064 | 0.10064 | 0.0 | 0.76 Other | | 0.01798 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403777 Ave neighs/atom = 350.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106910657121, Press = -0.770774370248992 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 261.2869 -79981.666 0 -79846.604 2765.9974 59643.386 46000 254.0131 -79982.801 0 -79851.499 1058.7962 59648.459 Loop time of 13.1461 on 1 procs for 1000 steps with 4000 atoms Performance: 6.572 ns/day, 3.652 hours/ns, 76.068 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 | 12.985 | 12.985 | 12.985 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043087 | 0.043087 | 0.043087 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.099919 | 0.099919 | 0.099919 | 0.0 | 0.76 Other | | 0.01819 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404007 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.143157291989, Press = -1.15836629910335 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 254.0131 -79982.801 0 -79851.499 1058.7962 59648.459 47000 258.91295 -79978.4 0 -79844.565 -723.47216 59656.783 Loop time of 13.0892 on 1 procs for 1000 steps with 4000 atoms Performance: 6.601 ns/day, 3.636 hours/ns, 76.399 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 | 12.93 | 12.93 | 12.93 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042454 | 0.042454 | 0.042454 | 0.0 | 0.32 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.098974 | 0.098974 | 0.098974 | 0.0 | 0.76 Other | | 0.01785 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404050 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176962173579, Press = -1.34642034034436 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 258.91295 -79978.4 0 -79844.565 -723.47216 59656.783 48000 256.66043 -79981.481 0 -79848.81 -199.35605 59653.475 Loop time of 12.7925 on 1 procs for 1000 steps with 4000 atoms Performance: 6.754 ns/day, 3.553 hours/ns, 78.171 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 | 12.64 | 12.64 | 12.64 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040333 | 0.040333 | 0.040333 | 0.0 | 0.32 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.094826 | 0.094826 | 0.094826 | 0.0 | 0.74 Other | | 0.01712 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404072 Ave neighs/atom = 351.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.181059951687, Press = -0.996051984961979 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 256.66043 -79981.481 0 -79848.81 -199.35605 59653.475 49000 249.40122 -79982.492 0 -79853.573 -1091.8266 59655.83 Loop time of 12.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 6.775 ns/day, 3.542 hours/ns, 78.417 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 | 12.602 | 12.602 | 12.602 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039519 | 0.039519 | 0.039519 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093984 | 0.093984 | 0.093984 | 0.0 | 0.74 Other | | 0.01706 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403955 Ave neighs/atom = 350.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159945119076, Press = -0.932350991890963 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 249.40122 -79982.492 0 -79853.573 -1091.8266 59655.83 50000 251.82006 -79980.772 0 -79850.603 -2579.9571 59661.652 Loop time of 12.7307 on 1 procs for 1000 steps with 4000 atoms Performance: 6.787 ns/day, 3.536 hours/ns, 78.550 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.579 | 12.579 | 12.579 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03966 | 0.03966 | 0.03966 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.094325 | 0.094325 | 0.094325 | 0.0 | 0.74 Other | | 0.01735 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403773 Ave neighs/atom = 350.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146770648038, Press = -0.957154356449701 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 251.82006 -79980.772 0 -79850.603 -2579.9571 59661.652 51000 252.0061 -79984.117 0 -79853.852 744.97019 59648.773 Loop time of 12.7263 on 1 procs for 1000 steps with 4000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.577 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 | 12.576 | 12.576 | 12.576 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039583 | 0.039583 | 0.039583 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093473 | 0.093473 | 0.093473 | 0.0 | 0.73 Other | | 0.01718 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4041e+06 ave 1.4041e+06 max 1.4041e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404101 Ave neighs/atom = 351.025 Neighbor list builds = 0 Dangerous builds = 0 59652.7175532775 ALL DONE Total wall time: 0:17:45 Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 292.73851 -79960.169 0 -79808.849 7018.0429 59640.237 52000 286.34964 -79961.897 0 -79813.879 5104.5802 59645.866 Loop time of 12.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 6.787 ns/day, 3.536 hours/ns, 78.553 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 | 12.58 | 12.58 | 12.58 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03943 | 0.03943 | 0.03943 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093431 | 0.093431 | 0.093431 | 0.0 | 0.73 Other | | 0.0173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403870 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.611489187022, Press = 1.20178272711728 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 286.34964 -79961.897 0 -79813.879 5104.5802 59645.866 53000 296.36294 -79959.72 0 -79806.526 508.62229 59662.82 Loop time of 12.7049 on 1 procs for 1000 steps with 4000 atoms Performance: 6.801 ns/day, 3.529 hours/ns, 78.710 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 | 12.554 | 12.554 | 12.554 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039095 | 0.039095 | 0.039095 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.09314 | 0.09314 | 0.09314 | 0.0 | 0.73 Other | | 0.01834 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403916 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.586089178464, Press = 0.646855710686484 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 296.36294 -79959.72 0 -79806.526 508.62229 59662.82 54000 293.47628 -79962.336 0 -79810.634 -2497.3867 59671.702 Loop time of 12.7142 on 1 procs for 1000 steps with 4000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.652 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 | 12.563 | 12.563 | 12.563 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038772 | 0.038772 | 0.038772 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0934 | 0.0934 | 0.0934 | 0.0 | 0.73 Other | | 0.01942 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40381e+06 ave 1.40381e+06 max 1.40381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403808 Ave neighs/atom = 350.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.596686881339, Press = 0.426102534458241 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 293.47628 -79962.336 0 -79810.634 -2497.3867 59671.702 55000 298.54625 -79961.344 0 -79807.022 -4243.9675 59678.238 Loop time of 12.7164 on 1 procs for 1000 steps with 4000 atoms Performance: 6.794 ns/day, 3.532 hours/ns, 78.638 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.565 | 12.565 | 12.565 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03922 | 0.03922 | 0.03922 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093319 | 0.093319 | 0.093319 | 0.0 | 0.73 Other | | 0.01934 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40375e+06 ave 1.40375e+06 max 1.40375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403753 Ave neighs/atom = 350.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.597744844684, Press = 0.137166874085719 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 298.54625 -79961.344 0 -79807.022 -4243.9675 59678.238 56000 287.20694 -79960.841 0 -79812.381 -2617.3651 59672.677 Loop time of 12.7562 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.543 hours/ns, 78.393 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 | 12.604 | 12.604 | 12.604 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03934 | 0.03934 | 0.03934 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093524 | 0.093524 | 0.093524 | 0.0 | 0.73 Other | | 0.01951 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403908 Ave neighs/atom = 350.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571020249407, Press = -0.417545196569653 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 287.20694 -79960.841 0 -79812.381 -2617.3651 59672.677 57000 294.28164 -79961.568 0 -79809.45 2873.4798 59653.775 Loop time of 12.7356 on 1 procs for 1000 steps with 4000 atoms Performance: 6.784 ns/day, 3.538 hours/ns, 78.520 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.584 | 12.584 | 12.584 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09359 | 0.09359 | 0.09359 | 0.0 | 0.73 Other | | 0.01939 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40376e+06 ave 1.40376e+06 max 1.40376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403759 Ave neighs/atom = 350.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.609477869889, Press = -0.798311398188973 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 294.28164 -79961.568 0 -79809.45 2873.4798 59653.775 58000 295.50718 -79957.626 0 -79804.875 2975.9153 59655.368 Loop time of 12.7186 on 1 procs for 1000 steps with 4000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.625 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.568 | 12.568 | 12.568 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038863 | 0.038863 | 0.038863 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092631 | 0.092631 | 0.092631 | 0.0 | 0.73 Other | | 0.01945 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403909 Ave neighs/atom = 350.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.638693795101, Press = 0.0549755731806272 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 295.50718 -79957.626 0 -79804.875 2975.9153 59655.368 59000 294.10692 -79962.332 0 -79810.305 3288.252 59651.945 Loop time of 12.6982 on 1 procs for 1000 steps with 4000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.752 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 | 12.547 | 12.547 | 12.547 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038742 | 0.038742 | 0.038742 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092831 | 0.092831 | 0.092831 | 0.0 | 0.73 Other | | 0.01942 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403727 Ave neighs/atom = 350.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.690103986484, Press = 0.667307455400587 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 294.10692 -79962.332 0 -79810.305 3288.252 59651.945 60000 293.15011 -79959.016 0 -79807.483 2248.4326 59657.127 Loop time of 12.7481 on 1 procs for 1000 steps with 4000 atoms Performance: 6.778 ns/day, 3.541 hours/ns, 78.443 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 | 12.597 | 12.597 | 12.597 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039156 | 0.039156 | 0.039156 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.092827 | 0.092827 | 0.092827 | 0.0 | 0.73 Other | | 0.01934 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403854 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704427391161, Press = 1.30234698678696 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 293.15011 -79959.016 0 -79807.483 2248.4326 59657.127 61000 292.21324 -79961.416 0 -79810.368 -1664.0196 59669.232 Loop time of 12.7066 on 1 procs for 1000 steps with 4000 atoms Performance: 6.800 ns/day, 3.530 hours/ns, 78.699 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 | 12.556 | 12.556 | 12.556 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092947 | 0.092947 | 0.092947 | 0.0 | 0.73 Other | | 0.01939 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40374e+06 ave 1.40374e+06 max 1.40374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403739 Ave neighs/atom = 350.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.673226055136, Press = 1.04630077317366 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 292.21324 -79961.416 0 -79810.368 -1664.0196 59669.232 62000 293.90801 -79962.778 0 -79810.854 -580.86762 59664.923 Loop time of 12.6948 on 1 procs for 1000 steps with 4000 atoms Performance: 6.806 ns/day, 3.526 hours/ns, 78.772 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 | 12.543 | 12.543 | 12.543 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039017 | 0.039017 | 0.039017 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093184 | 0.093184 | 0.093184 | 0.0 | 0.73 Other | | 0.01946 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403847 Ave neighs/atom = 350.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.677908463824, Press = 0.525702991367868 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 293.90801 -79962.778 0 -79810.854 -580.86762 59664.923 63000 292.20582 -79958.665 0 -79807.621 1681.2183 59659.151 Loop time of 12.7123 on 1 procs for 1000 steps with 4000 atoms Performance: 6.797 ns/day, 3.531 hours/ns, 78.664 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 | 12.561 | 12.561 | 12.561 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092934 | 0.092934 | 0.092934 | 0.0 | 0.73 Other | | 0.0195 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403926 Ave neighs/atom = 350.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.646976302733, Press = 0.715141766195738 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 292.20582 -79958.665 0 -79807.621 1681.2183 59659.151 64000 289.53577 -79961.119 0 -79811.455 -3474.0305 59675.497 Loop time of 12.7429 on 1 procs for 1000 steps with 4000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.475 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 | 12.591 | 12.591 | 12.591 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039001 | 0.039001 | 0.039001 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092978 | 0.092978 | 0.092978 | 0.0 | 0.73 Other | | 0.0195 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404003 Ave neighs/atom = 351.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.653832197893, Press = 0.738821975459977 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 289.53577 -79961.119 0 -79811.455 -3474.0305 59675.497 65000 294.81217 -79958.753 0 -79806.361 -7269.8516 59689.689 Loop time of 12.7121 on 1 procs for 1000 steps with 4000 atoms Performance: 6.797 ns/day, 3.531 hours/ns, 78.665 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 | 12.56 | 12.56 | 12.56 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039197 | 0.039197 | 0.039197 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.093205 | 0.093205 | 0.093205 | 0.0 | 0.73 Other | | 0.01948 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404070 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.662040703835, Press = 0.0675189960775295 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 294.81217 -79958.753 0 -79806.361 -7269.8516 59689.689 66000 291.89915 -79958.612 0 -79807.726 -6842.5489 59688.284 Loop time of 12.7158 on 1 procs for 1000 steps with 4000 atoms Performance: 6.795 ns/day, 3.532 hours/ns, 78.642 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 | 12.565 | 12.565 | 12.565 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038915 | 0.038915 | 0.038915 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.092683 | 0.092683 | 0.092683 | 0.0 | 0.73 Other | | 0.01953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4037e+06 ave 1.4037e+06 max 1.4037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403702 Ave neighs/atom = 350.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.65023256616, Press = -0.725964972457586 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 291.89915 -79958.612 0 -79807.726 -6842.5489 59688.284 67000 283.72731 -79959.782 0 -79813.12 -308.78513 59665.104 Loop time of 12.7748 on 1 procs for 1000 steps with 4000 atoms Performance: 6.763 ns/day, 3.549 hours/ns, 78.279 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 | 12.623 | 12.623 | 12.623 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039059 | 0.039059 | 0.039059 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093263 | 0.093263 | 0.093263 | 0.0 | 0.73 Other | | 0.01954 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403860 Ave neighs/atom = 350.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.637217944832, Press = -0.0452155710414805 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 283.72731 -79959.782 0 -79813.12 -308.78513 59665.104 68000 291.05205 -79959.123 0 -79808.675 1280.5223 59660.297 Loop time of 12.7078 on 1 procs for 1000 steps with 4000 atoms Performance: 6.799 ns/day, 3.530 hours/ns, 78.692 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 | 12.556 | 12.556 | 12.556 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092864 | 0.092864 | 0.092864 | 0.0 | 0.73 Other | | 0.01961 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403821 Ave neighs/atom = 350.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.610794111397, Press = 0.0326650532973787 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 291.05205 -79959.123 0 -79808.675 1280.5223 59660.297 69000 290.41676 -79962.486 0 -79812.366 2569.189 59654.235 Loop time of 12.6901 on 1 procs for 1000 steps with 4000 atoms Performance: 6.808 ns/day, 3.525 hours/ns, 78.802 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 | 12.538 | 12.538 | 12.538 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039247 | 0.039247 | 0.039247 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.093185 | 0.093185 | 0.093185 | 0.0 | 0.73 Other | | 0.01956 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40364e+06 ave 1.40364e+06 max 1.40364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403635 Ave neighs/atom = 350.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.612276384262, Press = 0.380411616970747 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 290.41676 -79962.486 0 -79812.366 2569.189 59654.235 70000 290.74073 -79959.011 0 -79808.724 1312.6124 59660.299 Loop time of 12.722 on 1 procs for 1000 steps with 4000 atoms Performance: 6.791 ns/day, 3.534 hours/ns, 78.604 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 | 12.57 | 12.57 | 12.57 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03895 | 0.03895 | 0.03895 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093437 | 0.093437 | 0.093437 | 0.0 | 0.73 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403966 Ave neighs/atom = 350.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.601157361343, Press = 0.676488710111933 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 290.74073 -79959.011 0 -79808.724 1312.6124 59660.299 71000 289.39986 -79961.392 0 -79811.798 -2094.0578 59670.589 Loop time of 12.7495 on 1 procs for 1000 steps with 4000 atoms Performance: 6.777 ns/day, 3.542 hours/ns, 78.434 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 | 12.598 | 12.598 | 12.598 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03881 | 0.03881 | 0.03881 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.09324 | 0.09324 | 0.09324 | 0.0 | 0.73 Other | | 0.01947 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403874 Ave neighs/atom = 350.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.610814289904, Press = 0.929793018197328 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 289.39986 -79961.392 0 -79811.798 -2094.0578 59670.589 72000 296.00096 -79958.784 0 -79805.777 -4513.236 59680.305 Loop time of 12.7216 on 1 procs for 1000 steps with 4000 atoms Performance: 6.792 ns/day, 3.534 hours/ns, 78.607 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 | 12.571 | 12.571 | 12.571 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038707 | 0.038707 | 0.038707 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092927 | 0.092927 | 0.092927 | 0.0 | 0.73 Other | | 0.01939 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403965 Ave neighs/atom = 350.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.618301190195, Press = 0.721031758738309 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 296.00096 -79958.784 0 -79805.777 -4513.236 59680.305 73000 289.53487 -79960.983 0 -79811.32 -4269.187 59678.238 Loop time of 12.7113 on 1 procs for 1000 steps with 4000 atoms Performance: 6.797 ns/day, 3.531 hours/ns, 78.670 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 | 12.56 | 12.56 | 12.56 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09273 | 0.09273 | 0.09273 | 0.0 | 0.73 Other | | 0.01946 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404004 Ave neighs/atom = 351.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.612532475967, Press = 0.455182806262787 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 289.53487 -79960.983 0 -79811.32 -4269.187 59678.238 74000 295.70298 -79959.345 0 -79806.493 -4510.2053 59680.08 Loop time of 12.7573 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.544 hours/ns, 78.386 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 | 12.606 | 12.606 | 12.606 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038652 | 0.038652 | 0.038652 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.09313 | 0.09313 | 0.09313 | 0.0 | 0.73 Other | | 0.01947 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40369e+06 ave 1.40369e+06 max 1.40369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403689 Ave neighs/atom = 350.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.600338242777, Press = 0.214029685234308 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 295.70298 -79959.345 0 -79806.493 -4510.2053 59680.08 75000 291.67694 -79964.974 0 -79814.202 -3862.905 59675.101 Loop time of 12.8024 on 1 procs for 1000 steps with 4000 atoms Performance: 6.749 ns/day, 3.556 hours/ns, 78.110 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 | 12.651 | 12.651 | 12.651 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038848 | 0.038848 | 0.038848 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093216 | 0.093216 | 0.093216 | 0.0 | 0.73 Other | | 0.01952 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403974 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.584545808426, Press = 0.174583683840617 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 291.67694 -79964.974 0 -79814.202 -3862.905 59675.101 76000 290.7062 -79959.96 0 -79809.691 -1146.6057 59668.144 Loop time of 12.7119 on 1 procs for 1000 steps with 4000 atoms Performance: 6.797 ns/day, 3.531 hours/ns, 78.666 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 | 12.561 | 12.561 | 12.561 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038706 | 0.038706 | 0.038706 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.092991 | 0.092991 | 0.092991 | 0.0 | 0.73 Other | | 0.01943 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403993 Ave neighs/atom = 350.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.584810589713, Press = 0.182839921271547 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 290.7062 -79959.96 0 -79809.691 -1146.6057 59668.144 77000 296.4117 -79961.227 0 -79808.009 -422.74878 59665.239 Loop time of 13.0097 on 1 procs for 1000 steps with 4000 atoms Performance: 6.641 ns/day, 3.614 hours/ns, 76.866 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 | 12.859 | 12.859 | 12.859 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038645 | 0.038645 | 0.038645 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.093051 | 0.093051 | 0.093051 | 0.0 | 0.72 Other | | 0.01944 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403985 Ave neighs/atom = 350.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.585216735794, Press = 0.024623210334821 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 296.4117 -79961.227 0 -79808.009 -422.74878 59665.239 78000 293.73573 -79962.496 0 -79810.66 2181.6959 59655.646 Loop time of 12.7067 on 1 procs for 1000 steps with 4000 atoms Performance: 6.800 ns/day, 3.530 hours/ns, 78.699 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 | 12.556 | 12.556 | 12.556 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038852 | 0.038852 | 0.038852 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092731 | 0.092731 | 0.092731 | 0.0 | 0.73 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403804 Ave neighs/atom = 350.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.58822432399, Press = -0.336879062061728 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 293.73573 -79962.496 0 -79810.66 2181.6959 59655.646 79000 290.61962 -79961.891 0 -79811.666 3080.5976 59652.735 Loop time of 12.7341 on 1 procs for 1000 steps with 4000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.530 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 | 12.582 | 12.582 | 12.582 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039117 | 0.039117 | 0.039117 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093264 | 0.093264 | 0.093264 | 0.0 | 0.73 Other | | 0.01962 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403821 Ave neighs/atom = 350.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.593770820256, Press = 0.00798526806557145 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 290.61962 -79961.891 0 -79811.666 3080.5976 59652.735 80000 285.16228 -79956.626 0 -79809.223 1816.9632 59659.513 Loop time of 12.7044 on 1 procs for 1000 steps with 4000 atoms Performance: 6.801 ns/day, 3.529 hours/ns, 78.713 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 | 12.553 | 12.553 | 12.553 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093333 | 0.093333 | 0.093333 | 0.0 | 0.73 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403913 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.567859884295, Press = 0.454202204028813 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 285.16228 -79956.626 0 -79809.223 1816.9632 59659.513 81000 293.0323 -79961.741 0 -79810.27 -414.63329 59664.881 Loop time of 12.7503 on 1 procs for 1000 steps with 4000 atoms Performance: 6.776 ns/day, 3.542 hours/ns, 78.430 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 | 12.598 | 12.598 | 12.598 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039005 | 0.039005 | 0.039005 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093257 | 0.093257 | 0.093257 | 0.0 | 0.73 Other | | 0.01959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403922 Ave neighs/atom = 350.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.562515155837, Press = 0.70166749055496 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 293.0323 -79961.741 0 -79810.27 -414.63329 59664.881 82000 294.2945 -79957.812 0 -79805.688 -4944.79 59682.295 Loop time of 12.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 6.792 ns/day, 3.534 hours/ns, 78.608 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 | 12.569 | 12.569 | 12.569 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038923 | 0.038923 | 0.038923 | 0.0 | 0.31 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.093636 | 0.093636 | 0.093636 | 0.0 | 0.74 Other | | 0.01947 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403799 Ave neighs/atom = 350.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.555667110345, Press = 0.336542853473207 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 294.2945 -79957.812 0 -79805.688 -4944.79 59682.295 83000 288.83747 -79959.188 0 -79809.885 -8955.4389 59695.128 Loop time of 12.7114 on 1 procs for 1000 steps with 4000 atoms Performance: 6.797 ns/day, 3.531 hours/ns, 78.669 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 | 12.56 | 12.56 | 12.56 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039257 | 0.039257 | 0.039257 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.09324 | 0.09324 | 0.09324 | 0.0 | 0.73 Other | | 0.01942 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403834 Ave neighs/atom = 350.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.555273545249, Press = -0.138847516860423 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 288.83747 -79959.188 0 -79809.885 -8955.4389 59695.128 84000 288.29893 -79959.56 0 -79810.535 -4570.6228 59679.931 Loop time of 12.7563 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.543 hours/ns, 78.393 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 | 12.605 | 12.605 | 12.605 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038934 | 0.038934 | 0.038934 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.092885 | 0.092885 | 0.092885 | 0.0 | 0.73 Other | | 0.01941 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403844 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.57616304033, Press = -0.076680394466923 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 288.29893 -79959.56 0 -79810.535 -4570.6228 59679.931 85000 297.43232 -79960.481 0 -79806.735 -512.93186 59665.927 Loop time of 12.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.727 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 | 12.55 | 12.55 | 12.55 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039146 | 0.039146 | 0.039146 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093153 | 0.093153 | 0.093153 | 0.0 | 0.73 Other | | 0.01956 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404031 Ave neighs/atom = 351.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.584055600563, Press = 0.0530954859625554 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 297.43232 -79960.481 0 -79806.735 -512.93186 59665.927 86000 292.51236 -79963.38 0 -79812.177 1589.774 59657.317 Loop time of 12.6969 on 1 procs for 1000 steps with 4000 atoms Performance: 6.805 ns/day, 3.527 hours/ns, 78.759 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 | 12.546 | 12.546 | 12.546 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038838 | 0.038838 | 0.038838 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092749 | 0.092749 | 0.092749 | 0.0 | 0.73 Other | | 0.01959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403855 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.586726149905, Press = 0.241773889924747 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 292.51236 -79963.38 0 -79812.177 1589.774 59657.317 87000 290.32623 -79960.34 0 -79810.267 3348.6859 59652.646 Loop time of 12.7487 on 1 procs for 1000 steps with 4000 atoms Performance: 6.777 ns/day, 3.541 hours/ns, 78.439 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 | 12.597 | 12.597 | 12.597 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03907 | 0.03907 | 0.03907 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.093153 | 0.093153 | 0.093153 | 0.0 | 0.73 Other | | 0.01948 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404007 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.560416830842, Press = 0.448590867632368 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 290.32623 -79960.34 0 -79810.267 3348.6859 59652.646 88000 292.58773 -79961.055 0 -79809.813 4311.3937 59649.047 Loop time of 13.0268 on 1 procs for 1000 steps with 4000 atoms Performance: 6.632 ns/day, 3.619 hours/ns, 76.765 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 | 12.875 | 12.875 | 12.875 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038951 | 0.038951 | 0.038951 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093199 | 0.093199 | 0.093199 | 0.0 | 0.72 Other | | 0.01956 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404002 Ave neighs/atom = 351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.562459526124, Press = 0.736795540783258 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 292.58773 -79961.055 0 -79809.813 4311.3937 59649.047 89000 287.84696 -79961.355 0 -79812.563 5714.2119 59643.975 Loop time of 12.6997 on 1 procs for 1000 steps with 4000 atoms Performance: 6.803 ns/day, 3.528 hours/ns, 78.742 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 | 12.548 | 12.548 | 12.548 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038902 | 0.038902 | 0.038902 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093357 | 0.093357 | 0.093357 | 0.0 | 0.74 Other | | 0.0195 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40372e+06 ave 1.40372e+06 max 1.40372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403716 Ave neighs/atom = 350.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.538840967382, Press = 1.17809884847154 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 287.84696 -79961.355 0 -79812.563 5714.2119 59643.975 90000 295.1482 -79961.506 0 -79808.94 1915.8396 59657.086 Loop time of 12.7416 on 1 procs for 1000 steps with 4000 atoms Performance: 6.781 ns/day, 3.539 hours/ns, 78.483 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 | 12.589 | 12.589 | 12.589 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038994 | 0.038994 | 0.038994 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093718 | 0.093718 | 0.093718 | 0.0 | 0.74 Other | | 0.01942 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403826 Ave neighs/atom = 350.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.54067207883, Press = 0.88311725755903 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 295.1482 -79961.506 0 -79808.94 1915.8396 59657.086 91000 290.89401 -79958.625 0 -79808.259 -514.27202 59666.666 Loop time of 12.7323 on 1 procs for 1000 steps with 4000 atoms Performance: 6.786 ns/day, 3.537 hours/ns, 78.540 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 | 12.581 | 12.581 | 12.581 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093002 | 0.093002 | 0.093002 | 0.0 | 0.73 Other | | 0.01946 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403817 Ave neighs/atom = 350.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.523625185893, Press = 0.649240848395855 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 290.89401 -79958.625 0 -79808.259 -514.27202 59666.666 92000 291.05614 -79962.698 0 -79812.248 -3779.6389 59675.82 Loop time of 12.7525 on 1 procs for 1000 steps with 4000 atoms Performance: 6.775 ns/day, 3.542 hours/ns, 78.416 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 | 12.6 | 12.6 | 12.6 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039959 | 0.039959 | 0.039959 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093013 | 0.093013 | 0.093013 | 0.0 | 0.73 Other | | 0.01952 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40376e+06 ave 1.40376e+06 max 1.40376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403756 Ave neighs/atom = 350.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.526093549476, Press = 0.410286228908059 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 291.05614 -79962.698 0 -79812.248 -3779.6389 59675.82 93000 295.79701 -79958.471 0 -79805.571 -3025.1359 59675.428 Loop time of 12.7301 on 1 procs for 1000 steps with 4000 atoms Performance: 6.787 ns/day, 3.536 hours/ns, 78.554 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 | 12.578 | 12.578 | 12.578 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038969 | 0.038969 | 0.038969 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093242 | 0.093242 | 0.093242 | 0.0 | 0.73 Other | | 0.0195 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403893 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.531854003414, Press = 0.111521137782509 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 295.79701 -79958.471 0 -79805.571 -3025.1359 59675.428 94000 291.75616 -79961.276 0 -79810.464 -696.05836 59665.886 Loop time of 12.7484 on 1 procs for 1000 steps with 4000 atoms Performance: 6.777 ns/day, 3.541 hours/ns, 78.441 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 | 12.597 | 12.597 | 12.597 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038887 | 0.038887 | 0.038887 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093132 | 0.093132 | 0.093132 | 0.0 | 0.73 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403891 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.542279177097, Press = 0.344624708371805 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 291.75616 -79961.276 0 -79810.464 -696.05836 59665.886 95000 296.96095 -79959.954 0 -79806.451 -2837.9128 59674.139 Loop time of 12.7013 on 1 procs for 1000 steps with 4000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.732 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 | 12.549 | 12.549 | 12.549 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038871 | 0.038871 | 0.038871 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093637 | 0.093637 | 0.093637 | 0.0 | 0.74 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403778 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.545074716514, Press = 0.242474849337412 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 296.96095 -79959.954 0 -79806.451 -2837.9128 59674.139 96000 295.65808 -79957.983 0 -79805.154 -3898.7512 59678.66 Loop time of 12.7247 on 1 procs for 1000 steps with 4000 atoms Performance: 6.790 ns/day, 3.535 hours/ns, 78.587 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 | 12.573 | 12.573 | 12.573 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038702 | 0.038702 | 0.038702 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.093462 | 0.093462 | 0.093462 | 0.0 | 0.73 Other | | 0.0196 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404050 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.54906377272, Press = 0.0979348861073901 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 295.65808 -79957.983 0 -79805.154 -3898.7512 59678.66 97000 291.20645 -79962.459 0 -79811.931 -5722.4092 59682.599 Loop time of 12.7685 on 1 procs for 1000 steps with 4000 atoms Performance: 6.767 ns/day, 3.547 hours/ns, 78.317 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 | 12.616 | 12.616 | 12.616 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039199 | 0.039199 | 0.039199 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093273 | 0.093273 | 0.093273 | 0.0 | 0.73 Other | | 0.0196 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403880 Ave neighs/atom = 350.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.564499765344, Press = -0.437161062376958 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 291.20645 -79962.459 0 -79811.931 -5722.4092 59682.599 98000 294.25922 -79959.095 0 -79806.989 -237.28709 59665.555 Loop time of 12.7339 on 1 procs for 1000 steps with 4000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.530 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 | 12.582 | 12.582 | 12.582 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038887 | 0.038887 | 0.038887 | 0.0 | 0.31 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.093287 | 0.093287 | 0.093287 | 0.0 | 0.73 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403877 Ave neighs/atom = 350.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.573333982148, Press = -0.24135850994805 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 294.25922 -79959.095 0 -79806.989 -237.28709 59665.555 99000 295.96532 -79961.351 0 -79808.364 1390.4868 59658.971 Loop time of 12.6984 on 1 procs for 1000 steps with 4000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.750 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 | 12.547 | 12.547 | 12.547 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03872 | 0.03872 | 0.03872 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092973 | 0.092973 | 0.092973 | 0.0 | 0.73 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403929 Ave neighs/atom = 350.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.561968727023, Press = 0.220196948209012 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 295.96532 -79961.351 0 -79808.364 1390.4868 59658.971 100000 288.44843 -79962.036 0 -79812.934 1323.9493 59658.698 Loop time of 13.0009 on 1 procs for 1000 steps with 4000 atoms Performance: 6.646 ns/day, 3.611 hours/ns, 76.918 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 | 12.83 | 12.83 | 12.83 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038932 | 0.038932 | 0.038932 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.87 Other | | 0.01947 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403858 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.556039259133, Press = 0.491457025482931 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 288.44843 -79962.036 0 -79812.934 1323.9493 59658.698 101000 290.87064 -79958.837 0 -79808.483 999.18921 59661.318 Loop time of 12.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 6.805 ns/day, 3.527 hours/ns, 78.767 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 | 12.544 | 12.544 | 12.544 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038875 | 0.038875 | 0.038875 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093083 | 0.093083 | 0.093083 | 0.0 | 0.73 Other | | 0.0195 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404043 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.536623485793, Press = 0.481988259994839 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 290.87064 -79958.837 0 -79808.483 999.18921 59661.318 102000 286.56562 -79959.93 0 -79811.801 1127.6289 59660.233 Loop time of 12.7473 on 1 procs for 1000 steps with 4000 atoms Performance: 6.778 ns/day, 3.541 hours/ns, 78.448 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 | 12.596 | 12.596 | 12.596 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03875 | 0.03875 | 0.03875 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093005 | 0.093005 | 0.093005 | 0.0 | 0.73 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403862 Ave neighs/atom = 350.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.538422069476, Press = 0.440920337769932 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 286.56562 -79959.93 0 -79811.801 1127.6289 59660.233 103000 298.66842 -79960.667 0 -79806.282 -2968.4029 59674.256 Loop time of 12.7017 on 1 procs for 1000 steps with 4000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.730 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.55 | 12.55 | 12.55 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038971 | 0.038971 | 0.038971 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092911 | 0.092911 | 0.092911 | 0.0 | 0.73 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40374e+06 ave 1.40374e+06 max 1.40374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403739 Ave neighs/atom = 350.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.538463029094, Press = 0.375707591598248 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 298.66842 -79960.667 0 -79806.282 -2968.4029 59674.256 104000 286.68053 -79964.171 0 -79815.982 -5834.6322 59682.029 Loop time of 12.6998 on 1 procs for 1000 steps with 4000 atoms Performance: 6.803 ns/day, 3.528 hours/ns, 78.741 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 | 12.548 | 12.548 | 12.548 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039066 | 0.039066 | 0.039066 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093211 | 0.093211 | 0.093211 | 0.0 | 0.73 Other | | 0.0195 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403856 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.535043799198, Press = 0.380907871077005 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 286.68053 -79964.171 0 -79815.982 -5834.6322 59682.029 105000 290.98336 -79957.948 0 -79807.535 -5414.4025 59683.665 Loop time of 12.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 6.805 ns/day, 3.527 hours/ns, 78.767 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 | 12.544 | 12.544 | 12.544 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093076 | 0.093076 | 0.093076 | 0.0 | 0.73 Other | | 0.01937 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403896 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.52956778385, Press = 0.0741440444515519 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 290.98336 -79957.948 0 -79807.535 -5414.4025 59683.665 106000 289.38984 -79960.598 0 -79811.009 -1863.548 59670.239 Loop time of 12.7083 on 1 procs for 1000 steps with 4000 atoms Performance: 6.799 ns/day, 3.530 hours/ns, 78.688 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 | 12.556 | 12.556 | 12.556 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.31 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.093503 | 0.093503 | 0.093503 | 0.0 | 0.74 Other | | 0.01948 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403820 Ave neighs/atom = 350.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.52031277992, Press = 0.0933455156719032 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 289.38984 -79960.598 0 -79811.009 -1863.548 59670.239 107000 296.60044 -79959.676 0 -79806.36 -1664.379 59670.28 Loop time of 12.73 on 1 procs for 1000 steps with 4000 atoms Performance: 6.787 ns/day, 3.536 hours/ns, 78.554 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 | 12.579 | 12.579 | 12.579 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038754 | 0.038754 | 0.038754 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.09313 | 0.09313 | 0.09313 | 0.0 | 0.73 Other | | 0.01941 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40362e+06 ave 1.40362e+06 max 1.40362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403620 Ave neighs/atom = 350.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.526312289636, Press = 0.0884771583605933 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 296.60044 -79959.676 0 -79806.36 -1664.379 59670.28 108000 297.69374 -79957.666 0 -79803.784 -722.86263 59668 Loop time of 12.7744 on 1 procs for 1000 steps with 4000 atoms Performance: 6.764 ns/day, 3.548 hours/ns, 78.281 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.622 | 12.622 | 12.622 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039318 | 0.039318 | 0.039318 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093744 | 0.093744 | 0.093744 | 0.0 | 0.73 Other | | 0.01958 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403780 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.538596944748, Press = 0.0512363708181504 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 297.69374 -79957.666 0 -79803.784 -722.86263 59668 109000 293.18544 -79963.397 0 -79811.846 1007.3941 59659.28 Loop time of 12.7138 on 1 procs for 1000 steps with 4000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.655 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 | 12.562 | 12.562 | 12.562 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038864 | 0.038864 | 0.038864 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093206 | 0.093206 | 0.093206 | 0.0 | 0.73 Other | | 0.01936 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40359e+06 ave 1.40359e+06 max 1.40359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403586 Ave neighs/atom = 350.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.557063818321, Press = 0.099959219610632 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 293.18544 -79963.397 0 -79811.846 1007.3941 59659.28 110000 294.60793 -79962.602 0 -79810.316 5067.6885 59645.853 Loop time of 12.7656 on 1 procs for 1000 steps with 4000 atoms Performance: 6.768 ns/day, 3.546 hours/ns, 78.336 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.614 | 12.614 | 12.614 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038753 | 0.038753 | 0.038753 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093051 | 0.093051 | 0.093051 | 0.0 | 0.73 Other | | 0.01946 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403945 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.555388064589, Press = 0.253287668470666 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 294.60793 -79962.602 0 -79810.316 5067.6885 59645.853 111000 288.81353 -79963.57 0 -79814.279 8690.0823 59632.867 Loop time of 12.7273 on 1 procs for 1000 steps with 4000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.572 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 | 12.576 | 12.576 | 12.576 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093056 | 0.093056 | 0.093056 | 0.0 | 0.73 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40371e+06 ave 1.40371e+06 max 1.40371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403712 Ave neighs/atom = 350.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.558323635583, Press = 0.580486009506071 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 288.81353 -79963.57 0 -79814.279 8690.0823 59632.867 112000 293.38502 -79959.355 0 -79807.701 3532.7572 59652.602 Loop time of 12.7811 on 1 procs for 1000 steps with 4000 atoms Performance: 6.760 ns/day, 3.550 hours/ns, 78.241 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 | 12.63 | 12.63 | 12.63 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038854 | 0.038854 | 0.038854 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.09311 | 0.09311 | 0.09311 | 0.0 | 0.73 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403972 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.54777120463, Press = 0.612318752675566 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 293.38502 -79959.355 0 -79807.701 3532.7572 59652.602 113000 293.08528 -79962.841 0 -79811.342 2372.5496 59654.815 Loop time of 12.7067 on 1 procs for 1000 steps with 4000 atoms Performance: 6.800 ns/day, 3.530 hours/ns, 78.699 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 | 12.556 | 12.556 | 12.556 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038673 | 0.038673 | 0.038673 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092638 | 0.092638 | 0.092638 | 0.0 | 0.73 Other | | 0.01946 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403938 Ave neighs/atom = 350.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.550983565385, Press = 0.532629710383496 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 293.08528 -79962.841 0 -79811.342 2372.5496 59654.815 114000 292.06826 -79960.151 0 -79809.178 890.68312 59661.18 Loop time of 12.824 on 1 procs for 1000 steps with 4000 atoms Performance: 6.737 ns/day, 3.562 hours/ns, 77.979 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 | 12.672 | 12.672 | 12.672 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039558 | 0.039558 | 0.039558 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093157 | 0.093157 | 0.093157 | 0.0 | 0.73 Other | | 0.01951 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403831 Ave neighs/atom = 350.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.557387851738, Press = 0.572735285625215 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 292.06826 -79960.151 0 -79809.178 890.68312 59661.18 115000 293.43511 -79960.774 0 -79809.094 -3805.2994 59676.897 Loop time of 12.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 6.798 ns/day, 3.530 hours/ns, 78.683 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 | 12.558 | 12.558 | 12.558 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038976 | 0.038976 | 0.038976 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093062 | 0.093062 | 0.093062 | 0.0 | 0.73 Other | | 0.01954 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403961 Ave neighs/atom = 350.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.553146699761, Press = 0.294314719040738 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 293.43511 -79960.774 0 -79809.094 -3805.2994 59676.897 116000 286.05457 -79959.818 0 -79811.954 -6678.5271 59686.955 Loop time of 12.7236 on 1 procs for 1000 steps with 4000 atoms Performance: 6.791 ns/day, 3.534 hours/ns, 78.594 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 | 12.545 | 12.545 | 12.545 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039149 | 0.039149 | 0.039149 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.94 Other | | 0.01962 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403891 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.556736508569, Press = -0.190746838366796 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 286.05457 -79959.818 0 -79811.954 -6678.5271 59686.955 117000 290.91811 -79958.344 0 -79807.965 -1766.1861 59671.047 Loop time of 12.7116 on 1 procs for 1000 steps with 4000 atoms Performance: 6.797 ns/day, 3.531 hours/ns, 78.668 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 | 12.56 | 12.56 | 12.56 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038858 | 0.038858 | 0.038858 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09312 | 0.09312 | 0.09312 | 0.0 | 0.73 Other | | 0.01939 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403865 Ave neighs/atom = 350.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.543555824741, Press = -0.135599324074741 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 290.91811 -79958.344 0 -79807.965 -1766.1861 59671.047 118000 290.60121 -79960.592 0 -79810.377 1225.6618 59659.764 Loop time of 12.7287 on 1 procs for 1000 steps with 4000 atoms Performance: 6.788 ns/day, 3.536 hours/ns, 78.562 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 | 12.578 | 12.578 | 12.578 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038684 | 0.038684 | 0.038684 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.092894 | 0.092894 | 0.092894 | 0.0 | 0.73 Other | | 0.01952 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403817 Ave neighs/atom = 350.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.542610781665, Press = -0.00215158457724585 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 290.60121 -79960.592 0 -79810.377 1225.6618 59659.764 119000 296.61379 -79959.64 0 -79806.317 1965.973 59657.87 Loop time of 12.7218 on 1 procs for 1000 steps with 4000 atoms Performance: 6.791 ns/day, 3.534 hours/ns, 78.605 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 | 12.571 | 12.571 | 12.571 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.092887 | 0.092887 | 0.092887 | 0.0 | 0.73 Other | | 0.01952 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40381e+06 ave 1.40381e+06 max 1.40381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403812 Ave neighs/atom = 350.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.536758182372, Press = 0.114902063066114 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 296.61379 -79959.64 0 -79806.317 1965.973 59657.87 120000 289.13771 -79959.845 0 -79810.386 1721.4545 59658.436 Loop time of 12.6958 on 1 procs for 1000 steps with 4000 atoms Performance: 6.805 ns/day, 3.527 hours/ns, 78.766 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 | 12.544 | 12.544 | 12.544 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038896 | 0.038896 | 0.038896 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093266 | 0.093266 | 0.093266 | 0.0 | 0.73 Other | | 0.01957 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40338e+06 ave 1.40338e+06 max 1.40338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403385 Ave neighs/atom = 350.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.537668681173, Press = 0.304575171290973 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 289.13771 -79959.845 0 -79810.386 1721.4545 59658.436 121000 295.13741 -79959.788 0 -79807.228 1312.9812 59659.92 Loop time of 12.7282 on 1 procs for 1000 steps with 4000 atoms Performance: 6.788 ns/day, 3.536 hours/ns, 78.566 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 | 12.576 | 12.576 | 12.576 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038984 | 0.038984 | 0.038984 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.093387 | 0.093387 | 0.093387 | 0.0 | 0.73 Other | | 0.01944 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403983 Ave neighs/atom = 350.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.533664490225, Press = 0.340856628228888 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 295.13741 -79959.788 0 -79807.228 1312.9812 59659.92 122000 288.09676 -79962.186 0 -79813.266 1113.0958 59659.294 Loop time of 12.7021 on 1 procs for 1000 steps with 4000 atoms Performance: 6.802 ns/day, 3.528 hours/ns, 78.727 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 | 12.551 | 12.551 | 12.551 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039015 | 0.039015 | 0.039015 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09264 | 0.09264 | 0.09264 | 0.0 | 0.73 Other | | 0.01943 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403970 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.521989960588, Press = 0.271728207845816 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 288.09676 -79962.186 0 -79813.266 1113.0958 59659.294 123000 296.49504 -79962.305 0 -79809.043 2318.8467 59655.405 Loop time of 12.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 6.774 ns/day, 3.543 hours/ns, 78.401 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 | 12.604 | 12.604 | 12.604 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038741 | 0.038741 | 0.038741 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093021 | 0.093021 | 0.093021 | 0.0 | 0.73 Other | | 0.0195 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404005 Ave neighs/atom = 351.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.52519367642, Press = 0.456220641289875 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 296.49504 -79962.305 0 -79809.043 2318.8467 59655.405 124000 296.41059 -79961.858 0 -79808.64 -2031.987 59670.396 Loop time of 12.7615 on 1 procs for 1000 steps with 4000 atoms Performance: 6.770 ns/day, 3.545 hours/ns, 78.361 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 | 12.61 | 12.61 | 12.61 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039077 | 0.039077 | 0.039077 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.093161 | 0.093161 | 0.093161 | 0.0 | 0.73 Other | | 0.01946 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403928 Ave neighs/atom = 350.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.525208994654, Press = 0.391447982013623 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 296.41059 -79961.858 0 -79808.64 -2031.987 59670.396 125000 288.55991 -79963.996 0 -79814.836 -5261.1113 59680.167 Loop time of 12.7339 on 1 procs for 1000 steps with 4000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.531 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 | 12.581 | 12.581 | 12.581 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039335 | 0.039335 | 0.039335 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.093562 | 0.093562 | 0.093562 | 0.0 | 0.73 Other | | 0.01957 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40372e+06 ave 1.40372e+06 max 1.40372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403725 Ave neighs/atom = 350.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.5203008019, Press = 0.0420159447743868 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 288.55991 -79963.996 0 -79814.836 -5261.1113 59680.167 126000 292.24977 -79957.617 0 -79806.55 -2289.2748 59673.213 Loop time of 12.7369 on 1 procs for 1000 steps with 4000 atoms Performance: 6.783 ns/day, 3.538 hours/ns, 78.512 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 | 12.585 | 12.585 | 12.585 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038958 | 0.038958 | 0.038958 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093055 | 0.093055 | 0.093055 | 0.0 | 0.73 Other | | 0.01957 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404006 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.519148183327, Press = -0.031939102668166 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 292.24977 -79957.617 0 -79806.55 -2289.2748 59673.213 127000 290.12978 -79962.185 0 -79812.214 38.753914 59662.997 Loop time of 12.7259 on 1 procs for 1000 steps with 4000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.580 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 | 12.574 | 12.574 | 12.574 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039002 | 0.039002 | 0.039002 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093545 | 0.093545 | 0.093545 | 0.0 | 0.74 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40362e+06 ave 1.40362e+06 max 1.40362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403622 Ave neighs/atom = 350.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.513584906806, Press = 0.0523583334499142 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 290.12978 -79962.185 0 -79812.214 38.753914 59662.997 128000 300.69834 -79961.56 0 -79806.126 3046.8778 59653.368 Loop time of 12.735 on 1 procs for 1000 steps with 4000 atoms Performance: 6.784 ns/day, 3.538 hours/ns, 78.524 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 | 12.583 | 12.583 | 12.583 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039082 | 0.039082 | 0.039082 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093406 | 0.093406 | 0.093406 | 0.0 | 0.73 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40361e+06 ave 1.40361e+06 max 1.40361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403613 Ave neighs/atom = 350.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.510588188723, Press = 0.030816264505902 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 300.69834 -79961.56 0 -79806.126 3046.8778 59653.368 129000 294.05981 -79963.094 0 -79811.091 6052.0067 59642.229 Loop time of 12.7174 on 1 procs for 1000 steps with 4000 atoms Performance: 6.794 ns/day, 3.533 hours/ns, 78.633 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 | 12.566 | 12.566 | 12.566 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038835 | 0.038835 | 0.038835 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093079 | 0.093079 | 0.093079 | 0.0 | 0.73 Other | | 0.0195 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40357e+06 ave 1.40357e+06 max 1.40357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403572 Ave neighs/atom = 350.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.515954939059, Press = 0.274253934650467 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 294.05981 -79963.094 0 -79811.091 6052.0067 59642.229 130000 297.99684 -79958.603 0 -79804.565 2279.0444 59657.352 Loop time of 12.7113 on 1 procs for 1000 steps with 4000 atoms Performance: 6.797 ns/day, 3.531 hours/ns, 78.670 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 | 12.56 | 12.56 | 12.56 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0391 | 0.0391 | 0.0391 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093052 | 0.093052 | 0.093052 | 0.0 | 0.73 Other | | 0.01951 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403826 Ave neighs/atom = 350.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.528421536602, Press = 0.391600241287853 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 297.99684 -79958.603 0 -79804.565 2279.0444 59657.352 131000 285.08218 -79958.294 0 -79810.932 2195.0892 59657.427 Loop time of 12.7097 on 1 procs for 1000 steps with 4000 atoms Performance: 6.798 ns/day, 3.530 hours/ns, 78.680 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 | 12.558 | 12.558 | 12.558 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093386 | 0.093386 | 0.093386 | 0.0 | 0.73 Other | | 0.01958 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403849 Ave neighs/atom = 350.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.54372746972, Press = 0.425865532718944 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 285.08218 -79958.294 0 -79810.932 2195.0892 59657.427 132000 293.18571 -79958.932 0 -79807.381 481.43517 59663.168 Loop time of 12.741 on 1 procs for 1000 steps with 4000 atoms Performance: 6.781 ns/day, 3.539 hours/ns, 78.487 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.59 | 12.59 | 12.59 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038963 | 0.038963 | 0.038963 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092928 | 0.092928 | 0.092928 | 0.0 | 0.73 Other | | 0.01952 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403949 Ave neighs/atom = 350.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.550567980526, Press = 0.464510940991384 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 293.18571 -79958.932 0 -79807.381 481.43517 59663.168 133000 293.25867 -79959.928 0 -79808.34 -2839.7339 59674.019 Loop time of 12.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 6.803 ns/day, 3.528 hours/ns, 78.733 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 | 12.55 | 12.55 | 12.55 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038828 | 0.038828 | 0.038828 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092936 | 0.092936 | 0.092936 | 0.0 | 0.73 Other | | 0.0196 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403867 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.553029189129, Press = 0.319603153605371 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 293.25867 -79959.928 0 -79808.34 -2839.7339 59674.019 134000 297.23815 -79959.594 0 -79805.948 -2322.3199 59672.532 Loop time of 12.7574 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.544 hours/ns, 78.386 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 | 12.605 | 12.605 | 12.605 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038941 | 0.038941 | 0.038941 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093479 | 0.093479 | 0.093479 | 0.0 | 0.73 Other | | 0.01954 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403852 Ave neighs/atom = 350.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.57471337256, Press = 0.12993852487634 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 297.23815 -79959.594 0 -79805.948 -2322.3199 59672.532 135000 292.30939 -79957.751 0 -79806.653 -1944.2813 59671.94 Loop time of 13.2971 on 1 procs for 1000 steps with 4000 atoms Performance: 6.498 ns/day, 3.694 hours/ns, 75.204 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 | 13.145 | 13.145 | 13.145 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039086 | 0.039086 | 0.039086 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093025 | 0.093025 | 0.093025 | 0.0 | 0.70 Other | | 0.01948 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403974 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.57660985041, Press = 0.137933075511952 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 292.30939 -79957.751 0 -79806.653 -1944.2813 59671.94 136000 283.26365 -79961.367 0 -79814.945 -286.4769 59664.255 Loop time of 12.7362 on 1 procs for 1000 steps with 4000 atoms Performance: 6.784 ns/day, 3.538 hours/ns, 78.516 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 | 12.584 | 12.584 | 12.584 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039172 | 0.039172 | 0.039172 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093502 | 0.093502 | 0.093502 | 0.0 | 0.73 Other | | 0.01953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40357e+06 ave 1.40357e+06 max 1.40357e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403574 Ave neighs/atom = 350.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.569953959464, Press = -0.0388478790363316 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 283.26365 -79961.367 0 -79814.945 -286.4769 59664.255 137000 295.64867 -79960.706 0 -79807.881 4174.0888 59649.746 Loop time of 12.7103 on 1 procs for 1000 steps with 4000 atoms Performance: 6.798 ns/day, 3.531 hours/ns, 78.676 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 | 12.559 | 12.559 | 12.559 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039027 | 0.039027 | 0.039027 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093041 | 0.093041 | 0.093041 | 0.0 | 0.73 Other | | 0.01959 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403850 Ave neighs/atom = 350.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.569671419748, Press = -0.0475066278953682 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 295.64867 -79960.706 0 -79807.881 4174.0888 59649.746 138000 287.81782 -79962.414 0 -79813.638 2982.2676 59652.778 Loop time of 12.7044 on 1 procs for 1000 steps with 4000 atoms Performance: 6.801 ns/day, 3.529 hours/ns, 78.713 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 | 12.553 | 12.553 | 12.553 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093077 | 0.093077 | 0.093077 | 0.0 | 0.73 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403929 Ave neighs/atom = 350.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.558224948054, Press = 0.145843281304575 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 287.81782 -79962.414 0 -79813.638 2982.2676 59652.778 139000 298.65125 -79962.976 0 -79808.6 1015.6804 59659.583 Loop time of 12.7087 on 1 procs for 1000 steps with 4000 atoms Performance: 6.798 ns/day, 3.530 hours/ns, 78.686 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 | 12.557 | 12.557 | 12.557 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038841 | 0.038841 | 0.038841 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093359 | 0.093359 | 0.093359 | 0.0 | 0.73 Other | | 0.01944 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403777 Ave neighs/atom = 350.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.560942351715, Press = 0.184771306232996 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 298.65125 -79962.976 0 -79808.6 1015.6804 59659.583 140000 293.08982 -79963.604 0 -79812.103 1879.3544 59656.162 Loop time of 12.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 6.779 ns/day, 3.540 hours/ns, 78.458 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 | 12.594 | 12.594 | 12.594 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038933 | 0.038933 | 0.038933 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093402 | 0.093402 | 0.093402 | 0.0 | 0.73 Other | | 0.01948 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4036e+06 ave 1.4036e+06 max 1.4036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403600 Ave neighs/atom = 350.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.562188625583, Press = 0.328345947728175 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 293.08982 -79963.604 0 -79812.103 1879.3544 59656.162 141000 294.74208 -79960.619 0 -79808.264 1213.7921 59659.864 Loop time of 13.091 on 1 procs for 1000 steps with 4000 atoms Performance: 6.600 ns/day, 3.636 hours/ns, 76.388 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.938 | 12.938 | 12.938 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038648 | 0.038648 | 0.038648 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.094492 | 0.094492 | 0.094492 | 0.0 | 0.72 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403852 Ave neighs/atom = 350.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.578828621281, Press = 0.452023135528187 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 294.74208 -79960.619 0 -79808.264 1213.7921 59659.864 142000 297.17278 -79959.229 0 -79805.618 1965.1133 59658.145 Loop time of 12.7254 on 1 procs for 1000 steps with 4000 atoms Performance: 6.790 ns/day, 3.535 hours/ns, 78.583 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 | 12.574 | 12.574 | 12.574 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038712 | 0.038712 | 0.038712 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093083 | 0.093083 | 0.093083 | 0.0 | 0.73 Other | | 0.0196 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404051 Ave neighs/atom = 351.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.588516596519, Press = 0.434851210073004 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 297.17278 -79959.229 0 -79805.618 1965.1133 59658.145 143000 289.34146 -79960.498 0 -79810.935 5699.6376 59644.591 Loop time of 12.9523 on 1 procs for 1000 steps with 4000 atoms Performance: 6.671 ns/day, 3.598 hours/ns, 77.206 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 | 12.8 | 12.8 | 12.8 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039085 | 0.039085 | 0.039085 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093121 | 0.093121 | 0.093121 | 0.0 | 0.72 Other | | 0.02049 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403799 Ave neighs/atom = 350.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.59995371571, Press = 0.67793937613405 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 289.34146 -79960.498 0 -79810.935 5699.6376 59644.591 144000 287.33459 -79963.334 0 -79814.808 -888.87374 59665.613 Loop time of 12.7364 on 1 procs for 1000 steps with 4000 atoms Performance: 6.784 ns/day, 3.538 hours/ns, 78.515 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 | 12.585 | 12.585 | 12.585 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038785 | 0.038785 | 0.038785 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093307 | 0.093307 | 0.093307 | 0.0 | 0.73 Other | | 0.01947 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403962 Ave neighs/atom = 350.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.600758477791, Press = 0.661395812771751 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 287.33459 -79963.334 0 -79814.808 -888.87374 59665.613 145000 299.3587 -79962.649 0 -79807.907 -4083.8736 59677.182 Loop time of 12.713 on 1 procs for 1000 steps with 4000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.660 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 | 12.561 | 12.561 | 12.561 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038805 | 0.038805 | 0.038805 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093288 | 0.093288 | 0.093288 | 0.0 | 0.73 Other | | 0.01958 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403896 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.594094822661, Press = 0.353329490711849 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 145000 299.3587 -79962.649 0 -79807.907 -4083.8736 59677.182 146000 291.32004 -79962.308 0 -79811.722 -1743.6454 59669.066 Loop time of 12.7393 on 1 procs for 1000 steps with 4000 atoms Performance: 6.782 ns/day, 3.539 hours/ns, 78.497 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 | 12.588 | 12.588 | 12.588 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038849 | 0.038849 | 0.038849 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.092764 | 0.092764 | 0.092764 | 0.0 | 0.73 Other | | 0.01942 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403973 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.585097532925, Press = 0.235109856858099 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 146000 291.32004 -79962.308 0 -79811.722 -1743.6454 59669.066 147000 288.06893 -79960.693 0 -79811.787 -819.33771 59666.616 Loop time of 12.7132 on 1 procs for 1000 steps with 4000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.659 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 | 12.561 | 12.561 | 12.561 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039738 | 0.039738 | 0.039738 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093215 | 0.093215 | 0.093215 | 0.0 | 0.73 Other | | 0.0194 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403838 Ave neighs/atom = 350.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.591284967673, Press = 0.27971091072062 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 147000 288.06893 -79960.693 0 -79811.787 -819.33771 59666.616 148000 289.98862 -79954.844 0 -79804.946 -2636.2685 59675.695 Loop time of 12.7118 on 1 procs for 1000 steps with 4000 atoms Performance: 6.797 ns/day, 3.531 hours/ns, 78.667 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 | 12.56 | 12.56 | 12.56 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038909 | 0.038909 | 0.038909 | 0.0 | 0.31 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.093448 | 0.093448 | 0.093448 | 0.0 | 0.74 Other | | 0.01953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404009 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.604128745633, Press = 0.162996113071294 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148000 289.98862 -79954.844 0 -79804.946 -2636.2685 59675.695 149000 291.90092 -79960.822 0 -79809.935 -2128.5346 59671.183 Loop time of 12.7039 on 1 procs for 1000 steps with 4000 atoms Performance: 6.801 ns/day, 3.529 hours/ns, 78.716 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 | 12.552 | 12.552 | 12.552 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038907 | 0.038907 | 0.038907 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093487 | 0.093487 | 0.093487 | 0.0 | 0.74 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403946 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.616020016191, Press = -0.187806707938472 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149000 291.90092 -79960.822 0 -79809.935 -2128.5346 59671.183 150000 295.13706 -79960.174 0 -79807.614 1467.1585 59659.339 Loop time of 12.7131 on 1 procs for 1000 steps with 4000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.659 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 | 12.561 | 12.561 | 12.561 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039153 | 0.039153 | 0.039153 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093487 | 0.093487 | 0.093487 | 0.0 | 0.74 Other | | 0.01953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403879 Ave neighs/atom = 350.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.625952508782, Press = -0.0241376849119611 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150000 295.13706 -79960.174 0 -79807.614 1467.1585 59659.339 151000 290.9085 -79959.868 0 -79809.494 1320.228 59659.892 Loop time of 12.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 6.774 ns/day, 3.543 hours/ns, 78.401 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 | 12.603 | 12.603 | 12.603 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039015 | 0.039015 | 0.039015 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093236 | 0.093236 | 0.093236 | 0.0 | 0.73 Other | | 0.01941 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40368e+06 ave 1.40368e+06 max 1.40368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403684 Ave neighs/atom = 350.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.628365029203, Press = 0.129479264686616 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151000 290.9085 -79959.868 0 -79809.494 1320.228 59659.892 152000 293.50405 -79960.931 0 -79809.216 3677.2979 59651.283 Loop time of 12.7084 on 1 procs for 1000 steps with 4000 atoms Performance: 6.799 ns/day, 3.530 hours/ns, 78.688 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 | 12.555 | 12.555 | 12.555 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03952 | 0.03952 | 0.03952 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093023 | 0.093023 | 0.093023 | 0.0 | 0.73 Other | | 0.0204 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40372e+06 ave 1.40372e+06 max 1.40372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403724 Ave neighs/atom = 350.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.635222586612, Press = 0.276436564847225 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 152000 293.50405 -79960.931 0 -79809.216 3677.2979 59651.283 153000 293.75412 -79960.914 0 -79809.069 756.88882 59661.291 Loop time of 12.7254 on 1 procs for 1000 steps with 4000 atoms Performance: 6.790 ns/day, 3.535 hours/ns, 78.583 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 | 12.575 | 12.575 | 12.575 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038537 | 0.038537 | 0.038537 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.09251 | 0.09251 | 0.09251 | 0.0 | 0.73 Other | | 0.01944 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403896 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.637520211423, Press = 0.338986582626154 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153000 293.75412 -79960.914 0 -79809.069 756.88882 59661.291 154000 290.27522 -79960.676 0 -79810.629 -799.47663 59666.621 Loop time of 12.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 6.728 ns/day, 3.567 hours/ns, 77.868 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 | 12.671 | 12.671 | 12.671 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038996 | 0.038996 | 0.038996 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.88 Other | | 0.01942 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403843 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.643028967996, Press = 0.227682492220858 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154000 290.27522 -79960.676 0 -79810.629 -799.47663 59666.621 155000 295.21197 -79960.76 0 -79808.162 24.099614 59663.929 Loop time of 12.7738 on 1 procs for 1000 steps with 4000 atoms Performance: 6.764 ns/day, 3.548 hours/ns, 78.285 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 | 12.623 | 12.623 | 12.623 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038875 | 0.038875 | 0.038875 | 0.0 | 0.30 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.092599 | 0.092599 | 0.092599 | 0.0 | 0.72 Other | | 0.01939 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403933 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.646405552958, Press = 0.212045430078263 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 155000 295.21197 -79960.76 0 -79808.162 24.099614 59663.929 156000 291.26464 -79963.303 0 -79812.745 1037.3748 59659.051 Loop time of 12.7099 on 1 procs for 1000 steps with 4000 atoms Performance: 6.798 ns/day, 3.531 hours/ns, 78.679 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 | 12.558 | 12.558 | 12.558 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038902 | 0.038902 | 0.038902 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093252 | 0.093252 | 0.093252 | 0.0 | 0.73 Other | | 0.01937 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403868 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.649062421852, Press = 0.369334774650435 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 156000 291.26464 -79963.303 0 -79812.745 1037.3748 59659.051 157000 292.97967 -79960.178 0 -79808.734 -659.92346 59666.426 Loop time of 12.7819 on 1 procs for 1000 steps with 4000 atoms Performance: 6.760 ns/day, 3.551 hours/ns, 78.236 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 | 12.63 | 12.63 | 12.63 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039731 | 0.039731 | 0.039731 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093117 | 0.093117 | 0.093117 | 0.0 | 0.73 Other | | 0.01941 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403920 Ave neighs/atom = 350.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.647134203264, Press = 0.392943723985984 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 157000 292.97967 -79960.178 0 -79808.734 -659.92346 59666.426 158000 294.04018 -79963.12 0 -79811.127 644.7489 59660.615 Loop time of 12.7857 on 1 procs for 1000 steps with 4000 atoms Performance: 6.758 ns/day, 3.552 hours/ns, 78.212 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 | 12.633 | 12.633 | 12.633 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039433 | 0.039433 | 0.039433 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09332 | 0.09332 | 0.09332 | 0.0 | 0.73 Other | | 0.01946 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403852 Ave neighs/atom = 350.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.639435404414, Press = 0.387447977265074 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158000 294.04018 -79963.12 0 -79811.127 644.7489 59660.615 159000 297.56014 -79958.424 0 -79804.612 1846.9812 59658.823 Loop time of 12.7344 on 1 procs for 1000 steps with 4000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.528 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 | 12.582 | 12.582 | 12.582 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039054 | 0.039054 | 0.039054 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.09346 | 0.09346 | 0.09346 | 0.0 | 0.73 Other | | 0.01943 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403943 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.648250431536, Press = 0.518352705365811 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 159000 297.56014 -79958.424 0 -79804.612 1846.9812 59658.823 160000 291.99553 -79959.663 0 -79808.728 -1366.8778 59668.962 Loop time of 12.774 on 1 procs for 1000 steps with 4000 atoms Performance: 6.764 ns/day, 3.548 hours/ns, 78.284 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.622 | 12.622 | 12.622 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039484 | 0.039484 | 0.039484 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.09344 | 0.09344 | 0.09344 | 0.0 | 0.73 Other | | 0.01951 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403766 Ave neighs/atom = 350.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.654797347756, Press = 0.361188241125538 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160000 291.99553 -79959.663 0 -79808.728 -1366.8778 59668.962 161000 297.6469 -79962.833 0 -79808.976 -4851.1919 59679.539 Loop time of 12.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 6.783 ns/day, 3.538 hours/ns, 78.506 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 | 12.586 | 12.586 | 12.586 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039049 | 0.039049 | 0.039049 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093214 | 0.093214 | 0.093214 | 0.0 | 0.73 Other | | 0.01964 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403944 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.658191419087, Press = 0.206746964010765 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161000 297.6469 -79962.833 0 -79808.976 -4851.1919 59679.539 162000 297.27743 -79959.799 0 -79806.133 -8021.3569 59691.839 Loop time of 12.7192 on 1 procs for 1000 steps with 4000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.622 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 | 12.568 | 12.568 | 12.568 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039094 | 0.039094 | 0.039094 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092846 | 0.092846 | 0.092846 | 0.0 | 0.73 Other | | 0.01953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404023 Ave neighs/atom = 351.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.658387398191, Press = 0.0319910033576906 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162000 297.27743 -79959.799 0 -79806.133 -8021.3569 59691.839 163000 294.94211 -79963.3 0 -79810.842 -4852.0575 59679.357 Loop time of 12.7273 on 1 procs for 1000 steps with 4000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.571 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 | 12.574 | 12.574 | 12.574 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039867 | 0.039867 | 0.039867 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093918 | 0.093918 | 0.093918 | 0.0 | 0.74 Other | | 0.0192 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403856 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.663919606649, Press = -0.0016958698210806 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163000 294.94211 -79963.3 0 -79810.842 -4852.0575 59679.357 164000 297.34312 -79958.721 0 -79805.021 531.56934 59663.269 Loop time of 12.7156 on 1 procs for 1000 steps with 4000 atoms Performance: 6.795 ns/day, 3.532 hours/ns, 78.644 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 | 12.564 | 12.564 | 12.564 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038984 | 0.038984 | 0.038984 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093442 | 0.093442 | 0.093442 | 0.0 | 0.73 Other | | 0.01878 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403915 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.668109220882, Press = 0.110765179321448 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 164000 297.34312 -79958.721 0 -79805.021 531.56934 59663.269 165000 293.8248 -79964.583 0 -79812.702 338.70544 59661.02 Loop time of 12.744 on 1 procs for 1000 steps with 4000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.468 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 | 12.593 | 12.593 | 12.593 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039166 | 0.039166 | 0.039166 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092982 | 0.092982 | 0.092982 | 0.0 | 0.73 Other | | 0.01884 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40367e+06 ave 1.40367e+06 max 1.40367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403666 Ave neighs/atom = 350.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.668974749855, Press = 0.156434340591598 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165000 293.8248 -79964.583 0 -79812.702 338.70544 59661.02 166000 300.43196 -79961.736 0 -79806.439 893.3687 59660.683 Loop time of 12.7502 on 1 procs for 1000 steps with 4000 atoms Performance: 6.776 ns/day, 3.542 hours/ns, 78.430 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 | 12.601 | 12.601 | 12.601 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038155 | 0.038155 | 0.038155 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092404 | 0.092404 | 0.092404 | 0.0 | 0.72 Other | | 0.01876 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403918 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.66819002278, Press = 0.162707265646648 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 166000 300.43196 -79961.736 0 -79806.439 893.3687 59660.683 167000 296.19 -79956.457 0 -79803.353 3551.153 59654.035 Loop time of 12.7359 on 1 procs for 1000 steps with 4000 atoms Performance: 6.784 ns/day, 3.538 hours/ns, 78.518 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 | 12.585 | 12.585 | 12.585 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038972 | 0.038972 | 0.038972 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092609 | 0.092609 | 0.092609 | 0.0 | 0.73 Other | | 0.019 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403924 Ave neighs/atom = 350.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.673375358053, Press = 0.434038428611053 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167000 296.19 -79956.457 0 -79803.353 3551.153 59654.035 168000 289.29372 -79959.332 0 -79809.793 958.45042 59661.249 Loop time of 12.7485 on 1 procs for 1000 steps with 4000 atoms Performance: 6.777 ns/day, 3.541 hours/ns, 78.441 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 | 12.598 | 12.598 | 12.598 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038639 | 0.038639 | 0.038639 | 0.0 | 0.30 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.092851 | 0.092851 | 0.092851 | 0.0 | 0.73 Other | | 0.01859 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40358e+06 ave 1.40358e+06 max 1.40358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403580 Ave neighs/atom = 350.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.686523782165, Press = 0.464653130568426 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168000 289.29372 -79959.332 0 -79809.793 958.45042 59661.249 169000 294.33534 -79957.876 0 -79805.731 -582.73887 59667.337 Loop time of 12.7465 on 1 procs for 1000 steps with 4000 atoms Performance: 6.778 ns/day, 3.541 hours/ns, 78.453 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 | 12.596 | 12.596 | 12.596 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038877 | 0.038877 | 0.038877 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092992 | 0.092992 | 0.092992 | 0.0 | 0.73 Other | | 0.01857 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403924 Ave neighs/atom = 350.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.700367117416, Press = 0.294649170631214 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 169000 294.33534 -79957.876 0 -79805.731 -582.73887 59667.337 170000 296.12866 -79959.446 0 -79806.374 -638.28134 59666.752 Loop time of 12.7424 on 1 procs for 1000 steps with 4000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.478 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 | 12.592 | 12.592 | 12.592 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039008 | 0.039008 | 0.039008 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092992 | 0.092992 | 0.092992 | 0.0 | 0.73 Other | | 0.01805 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403843 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.701411961511, Press = 0.226261836176545 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 170000 296.12866 -79959.446 0 -79806.374 -638.28134 59666.752 171000 292.49993 -79962.986 0 -79811.789 -1537.3283 59668.057 Loop time of 12.719 on 1 procs for 1000 steps with 4000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.622 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 | 12.57 | 12.57 | 12.57 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038656 | 0.038656 | 0.038656 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092701 | 0.092701 | 0.092701 | 0.0 | 0.73 Other | | 0.01814 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403902 Ave neighs/atom = 350.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.692991752537, Press = 0.197698652706147 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 171000 292.49993 -79962.986 0 -79811.789 -1537.3283 59668.057 172000 288.3137 -79959.181 0 -79810.148 -1307.1485 59668.913 Loop time of 12.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 6.779 ns/day, 3.540 hours/ns, 78.458 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 | 12.596 | 12.596 | 12.596 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038606 | 0.038606 | 0.038606 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092893 | 0.092893 | 0.092893 | 0.0 | 0.73 Other | | 0.01793 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403955 Ave neighs/atom = 350.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.692636789386, Press = 0.188751263534558 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172000 288.3137 -79959.181 0 -79810.148 -1307.1485 59668.913 173000 294.95704 -79959.601 0 -79807.134 251.22742 59663.65 Loop time of 12.7379 on 1 procs for 1000 steps with 4000 atoms Performance: 6.783 ns/day, 3.538 hours/ns, 78.506 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 | 12.588 | 12.588 | 12.588 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038779 | 0.038779 | 0.038779 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092935 | 0.092935 | 0.092935 | 0.0 | 0.73 Other | | 0.01835 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403999 Ave neighs/atom = 351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.6825746475, Press = 0.159830068105841 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173000 294.95704 -79959.601 0 -79807.134 251.22742 59663.65 174000 293.02702 -79961.548 0 -79810.079 637.94464 59661.342 Loop time of 12.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.543 hours/ns, 78.395 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 | 12.607 | 12.607 | 12.607 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038488 | 0.038488 | 0.038488 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092775 | 0.092775 | 0.092775 | 0.0 | 0.73 Other | | 0.01779 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40366e+06 ave 1.40366e+06 max 1.40366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403657 Ave neighs/atom = 350.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.688073043719, Press = 0.148248694598117 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174000 293.02702 -79961.548 0 -79810.079 637.94464 59661.342 175000 298.28289 -79958.581 0 -79804.395 1747.6642 59659.183 Loop time of 12.7292 on 1 procs for 1000 steps with 4000 atoms Performance: 6.788 ns/day, 3.536 hours/ns, 78.560 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 | 12.58 | 12.58 | 12.58 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03867 | 0.03867 | 0.03867 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092366 | 0.092366 | 0.092366 | 0.0 | 0.73 Other | | 0.01789 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403936 Ave neighs/atom = 350.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.702262936093, Press = 0.151528859519063 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 175000 298.28289 -79958.581 0 -79804.395 1747.6642 59659.183 176000 287.17835 -79958.737 0 -79810.291 3115.8935 59654.077 Loop time of 12.7646 on 1 procs for 1000 steps with 4000 atoms Performance: 6.769 ns/day, 3.546 hours/ns, 78.341 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 | 12.615 | 12.615 | 12.615 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038999 | 0.038999 | 0.038999 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09303 | 0.09303 | 0.09303 | 0.0 | 0.73 Other | | 0.01772 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40363e+06 ave 1.40363e+06 max 1.40363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403633 Ave neighs/atom = 350.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.711749476786, Press = 0.2380866615446 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176000 287.17835 -79958.737 0 -79810.291 3115.8935 59654.077 177000 284.97662 -79960.679 0 -79813.372 2112.4503 59656.454 Loop time of 12.72 on 1 procs for 1000 steps with 4000 atoms Performance: 6.792 ns/day, 3.533 hours/ns, 78.616 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 | 12.571 | 12.571 | 12.571 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038734 | 0.038734 | 0.038734 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092682 | 0.092682 | 0.092682 | 0.0 | 0.73 Other | | 0.01776 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403836 Ave neighs/atom = 350.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.717576740061, Press = 0.407961606651674 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 177000 284.97662 -79960.679 0 -79813.372 2112.4503 59656.454 178000 297.00629 -79960.622 0 -79807.096 -3626.4242 59676.42 Loop time of 12.7208 on 1 procs for 1000 steps with 4000 atoms Performance: 6.792 ns/day, 3.534 hours/ns, 78.612 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.572 | 12.572 | 12.572 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038589 | 0.038589 | 0.038589 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.09303 | 0.09303 | 0.09303 | 0.0 | 0.73 Other | | 0.01732 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403768 Ave neighs/atom = 350.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712479729824, Press = 0.290258785872257 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178000 297.00629 -79960.622 0 -79807.096 -3626.4242 59676.42 179000 289.50817 -79961.392 0 -79811.742 -5292.6508 59681.521 Loop time of 12.7322 on 1 procs for 1000 steps with 4000 atoms Performance: 6.786 ns/day, 3.537 hours/ns, 78.541 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 | 12.583 | 12.583 | 12.583 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092945 | 0.092945 | 0.092945 | 0.0 | 0.73 Other | | 0.01728 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40371e+06 ave 1.40371e+06 max 1.40371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403714 Ave neighs/atom = 350.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704200549097, Press = 0.0512326709801075 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 179000 289.50817 -79961.392 0 -79811.742 -5292.6508 59681.521 180000 288.18628 -79960.891 0 -79811.924 -4586.3429 59679.301 Loop time of 12.7483 on 1 procs for 1000 steps with 4000 atoms Performance: 6.777 ns/day, 3.541 hours/ns, 78.442 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 | 12.599 | 12.599 | 12.599 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038789 | 0.038789 | 0.038789 | 0.0 | 0.30 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.092773 | 0.092773 | 0.092773 | 0.0 | 0.73 Other | | 0.01741 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40411e+06 ave 1.40411e+06 max 1.40411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404108 Ave neighs/atom = 351.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703276002081, Press = -0.0883190596469559 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180000 288.18628 -79960.891 0 -79811.924 -4586.3429 59679.301 181000 297.59969 -79961.148 0 -79807.315 -4184.9961 59678.07 Loop time of 12.7335 on 1 procs for 1000 steps with 4000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.533 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 | 12.585 | 12.585 | 12.585 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038537 | 0.038537 | 0.038537 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.09252 | 0.09252 | 0.09252 | 0.0 | 0.73 Other | | 0.01761 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403910 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.709932252267, Press = -0.042968347743337 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181000 297.59969 -79961.148 0 -79807.315 -4184.9961 59678.07 182000 292.61042 -79957.627 0 -79806.373 -1218.2398 59669.498 Loop time of 12.7222 on 1 procs for 1000 steps with 4000 atoms Performance: 6.791 ns/day, 3.534 hours/ns, 78.603 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.573 | 12.573 | 12.573 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038848 | 0.038848 | 0.038848 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092977 | 0.092977 | 0.092977 | 0.0 | 0.73 Other | | 0.01766 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403792 Ave neighs/atom = 350.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.71684732772, Press = 0.0524509799473708 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182000 292.61042 -79957.627 0 -79806.373 -1218.2398 59669.498 183000 295.67329 -79963.456 0 -79810.619 409.55988 59661.334 Loop time of 12.7195 on 1 procs for 1000 steps with 4000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.619 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 | 12.57 | 12.57 | 12.57 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03883 | 0.03883 | 0.03883 | 0.0 | 0.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093178 | 0.093178 | 0.093178 | 0.0 | 0.73 Other | | 0.01781 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403785 Ave neighs/atom = 350.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.729651530037, Press = 0.124659435073541 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183000 295.67329 -79963.456 0 -79810.619 409.55988 59661.334 184000 293.14628 -79959.126 0 -79807.595 1899.4803 59658.217 Loop time of 12.7376 on 1 procs for 1000 steps with 4000 atoms Performance: 6.783 ns/day, 3.538 hours/ns, 78.508 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 | 12.588 | 12.588 | 12.588 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093768 | 0.093768 | 0.093768 | 0.0 | 0.74 Other | | 0.01745 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403773 Ave neighs/atom = 350.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736201182291, Press = 0.226197859592199 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184000 293.14628 -79959.126 0 -79807.595 1899.4803 59658.217 185000 288.1363 -79960.309 0 -79811.368 5384.6109 59645.66 Loop time of 12.7262 on 1 procs for 1000 steps with 4000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.578 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 | 12.576 | 12.576 | 12.576 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038769 | 0.038769 | 0.038769 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093445 | 0.093445 | 0.093445 | 0.0 | 0.73 Other | | 0.01787 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40358e+06 ave 1.40358e+06 max 1.40358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403581 Ave neighs/atom = 350.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.737811432619, Press = 0.465555747421104 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185000 288.1363 -79960.309 0 -79811.368 5384.6109 59645.66 186000 287.52529 -79962.347 0 -79813.722 2436.9658 59654.688 Loop time of 12.763 on 1 procs for 1000 steps with 4000 atoms Performance: 6.770 ns/day, 3.545 hours/ns, 78.352 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 | 12.614 | 12.614 | 12.614 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038919 | 0.038919 | 0.038919 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092854 | 0.092854 | 0.092854 | 0.0 | 0.73 Other | | 0.01735 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403930 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736275038494, Press = 0.486183614595327 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186000 287.52529 -79962.347 0 -79813.722 2436.9658 59654.688 187000 294.94088 -79959.364 0 -79806.906 436.98985 59663.224 Loop time of 12.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 6.792 ns/day, 3.534 hours/ns, 78.608 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 | 12.573 | 12.573 | 12.573 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038503 | 0.038503 | 0.038503 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092539 | 0.092539 | 0.092539 | 0.0 | 0.73 Other | | 0.01715 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403967 Ave neighs/atom = 350.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731372783428, Press = 0.270566502457493 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187000 294.94088 -79959.364 0 -79806.906 436.98985 59663.224 188000 291.52175 -79960.268 0 -79809.577 3098.8524 59653.525 Loop time of 12.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 6.782 ns/day, 3.539 hours/ns, 78.499 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 | 12.59 | 12.59 | 12.59 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038687 | 0.038687 | 0.038687 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.093071 | 0.093071 | 0.093071 | 0.0 | 0.73 Other | | 0.01762 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404040 Ave neighs/atom = 351.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.742242686894, Press = 0.34393408754536 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188000 291.52175 -79960.268 0 -79809.577 3098.8524 59653.525 189000 299.11145 -79960.051 0 -79805.437 -628.76712 59666.53 Loop time of 12.7454 on 1 procs for 1000 steps with 4000 atoms Performance: 6.779 ns/day, 3.540 hours/ns, 78.460 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 | 12.596 | 12.596 | 12.596 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039228 | 0.039228 | 0.039228 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.09243 | 0.09243 | 0.09243 | 0.0 | 0.73 Other | | 0.0175 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403937 Ave neighs/atom = 350.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750176898427, Press = 0.329695039082866 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189000 299.11145 -79960.051 0 -79805.437 -628.76712 59666.53 190000 292.46286 -79964.635 0 -79813.457 -4994.3021 59678.994 Loop time of 12.7596 on 1 procs for 1000 steps with 4000 atoms Performance: 6.771 ns/day, 3.544 hours/ns, 78.372 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 | 12.61 | 12.61 | 12.61 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092914 | 0.092914 | 0.092914 | 0.0 | 0.73 Other | | 0.01766 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403843 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.751193728265, Press = 0.147276651639201 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 190000 292.46286 -79964.635 0 -79813.457 -4994.3021 59678.994 191000 294.91643 -79960.144 0 -79807.698 -5783.0591 59683.975 Loop time of 12.718 on 1 procs for 1000 steps with 4000 atoms Performance: 6.794 ns/day, 3.533 hours/ns, 78.629 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 | 12.568 | 12.568 | 12.568 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038955 | 0.038955 | 0.038955 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.093023 | 0.093023 | 0.093023 | 0.0 | 0.73 Other | | 0.01804 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403781 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744603409947, Press = -0.0269549666424309 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191000 294.91643 -79960.144 0 -79807.698 -5783.0591 59683.975 192000 288.18284 -79961.228 0 -79812.263 -6557.7882 59685.863 Loop time of 12.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 6.781 ns/day, 3.540 hours/ns, 78.479 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 | 12.593 | 12.593 | 12.593 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038819 | 0.038819 | 0.038819 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092815 | 0.092815 | 0.092815 | 0.0 | 0.73 Other | | 0.0177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404091 Ave neighs/atom = 351.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746371245801, Press = -0.060812499157925 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192000 288.18284 -79961.228 0 -79812.263 -6557.7882 59685.863 193000 292.6944 -79960.065 0 -79808.768 -5721.342 59683.755 Loop time of 12.7186 on 1 procs for 1000 steps with 4000 atoms Performance: 6.793 ns/day, 3.533 hours/ns, 78.625 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.569 | 12.569 | 12.569 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038719 | 0.038719 | 0.038719 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.092658 | 0.092658 | 0.092658 | 0.0 | 0.73 Other | | 0.01768 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403891 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.738875418482, Press = -0.0407834436082491 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193000 292.6944 -79960.065 0 -79808.768 -5721.342 59683.755 194000 292.57229 -79961.165 0 -79809.931 -604.16653 59665.72 Loop time of 12.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 6.765 ns/day, 3.548 hours/ns, 78.294 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.623 | 12.623 | 12.623 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038841 | 0.038841 | 0.038841 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.092625 | 0.092625 | 0.092625 | 0.0 | 0.73 Other | | 0.01785 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403870 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744851867518, Press = -0.0308263004632451 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 194000 292.57229 -79961.165 0 -79809.931 -604.16653 59665.72 195000 301.53235 -79960.102 0 -79804.237 3175.5049 59653.63 Loop time of 12.7256 on 1 procs for 1000 steps with 4000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.582 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 | 12.577 | 12.577 | 12.577 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0387 | 0.0387 | 0.0387 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092469 | 0.092469 | 0.092469 | 0.0 | 0.73 Other | | 0.01736 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403766 Ave neighs/atom = 350.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754907574703, Press = 0.254047538303439 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195000 301.53235 -79960.102 0 -79804.237 3175.5049 59653.63 196000 291.03718 -79962.356 0 -79811.916 2936.362 59653.09 Loop time of 12.7576 on 1 procs for 1000 steps with 4000 atoms Performance: 6.772 ns/day, 3.544 hours/ns, 78.385 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 | 12.609 | 12.609 | 12.609 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038563 | 0.038563 | 0.038563 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092746 | 0.092746 | 0.092746 | 0.0 | 0.73 Other | | 0.01743 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403958 Ave neighs/atom = 350.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757830550206, Press = 0.362613047779805 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 196000 291.03718 -79962.356 0 -79811.916 2936.362 59653.09 197000 283.0521 -79957.243 0 -79810.93 3478.9666 59653.455 Loop time of 12.737 on 1 procs for 1000 steps with 4000 atoms Performance: 6.783 ns/day, 3.538 hours/ns, 78.511 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 | 12.588 | 12.588 | 12.588 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038744 | 0.038744 | 0.038744 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.092697 | 0.092697 | 0.092697 | 0.0 | 0.73 Other | | 0.01735 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404011 Ave neighs/atom = 351.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755751060956, Press = 0.456619605231893 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197000 283.0521 -79957.243 0 -79810.93 3478.9666 59653.455 198000 292.41886 -79962.716 0 -79811.561 -1414.1387 59667.721 Loop time of 12.7229 on 1 procs for 1000 steps with 4000 atoms Performance: 6.791 ns/day, 3.534 hours/ns, 78.598 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 | 12.573 | 12.573 | 12.573 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038961 | 0.038961 | 0.038961 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.093153 | 0.093153 | 0.093153 | 0.0 | 0.73 Other | | 0.01731 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403962 Ave neighs/atom = 350.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750664206455, Press = 0.402487278007267 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198000 292.41886 -79962.716 0 -79811.561 -1414.1387 59667.721 199000 298.24412 -79958.854 0 -79804.688 -2953.7978 59675.078 Loop time of 12.7323 on 1 procs for 1000 steps with 4000 atoms Performance: 6.786 ns/day, 3.537 hours/ns, 78.540 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 | 12.584 | 12.584 | 12.584 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038764 | 0.038764 | 0.038764 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092882 | 0.092882 | 0.092882 | 0.0 | 0.73 Other | | 0.017 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404042 Ave neighs/atom = 351.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756330133719, Press = 0.194778017959783 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199000 298.24412 -79958.854 0 -79804.688 -2953.7978 59675.078 200000 293.3645 -79960.216 0 -79808.573 -927.09413 59667.318 Loop time of 12.7342 on 1 procs for 1000 steps with 4000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.528 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 | 12.577 | 12.577 | 12.577 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046851 | 0.046851 | 0.046851 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.093091 | 0.093091 | 0.093091 | 0.0 | 0.73 Other | | 0.01715 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403848 Ave neighs/atom = 350.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761829280253, Press = 0.0337397188642319 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200000 293.3645 -79960.216 0 -79808.573 -927.09413 59667.318 201000 295.46362 -79962.148 0 -79809.419 2970.8435 59653.12 Loop time of 12.7335 on 1 procs for 1000 steps with 4000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.533 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 | 12.585 | 12.585 | 12.585 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03875 | 0.03875 | 0.03875 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092593 | 0.092593 | 0.092593 | 0.0 | 0.73 Other | | 0.01757 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403802 Ave neighs/atom = 350.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76347652793, Press = 0.108532997376355 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201000 295.46362 -79962.148 0 -79809.419 2970.8435 59653.12 202000 292.68252 -79960.326 0 -79809.035 3112.2215 59653.498 Loop time of 12.716 on 1 procs for 1000 steps with 4000 atoms Performance: 6.795 ns/day, 3.532 hours/ns, 78.641 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.567 | 12.567 | 12.567 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038791 | 0.038791 | 0.038791 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092486 | 0.092486 | 0.092486 | 0.0 | 0.73 Other | | 0.01749 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403873 Ave neighs/atom = 350.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.758051063742, Press = 0.196918698940579 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202000 292.68252 -79960.326 0 -79809.035 3112.2215 59653.498 203000 287.25723 -79963.969 0 -79815.482 6648.3791 59639.526 Loop time of 12.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 6.784 ns/day, 3.538 hours/ns, 78.523 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 | 12.586 | 12.586 | 12.586 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03879 | 0.03879 | 0.03879 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092497 | 0.092497 | 0.092497 | 0.0 | 0.73 Other | | 0.01812 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403826 Ave neighs/atom = 350.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754975117218, Press = 0.38373108810717 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203000 287.25723 -79963.969 0 -79815.482 6648.3791 59639.526 204000 293.66062 -79957.822 0 -79806.025 2588.8869 59656.45 Loop time of 12.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 6.772 ns/day, 3.544 hours/ns, 78.385 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 | 12.607 | 12.607 | 12.607 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038978 | 0.038978 | 0.038978 | 0.0 | 0.31 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.092644 | 0.092644 | 0.092644 | 0.0 | 0.73 Other | | 0.019 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403777 Ave neighs/atom = 350.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750727215006, Press = 0.445317833157047 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204000 293.66062 -79957.822 0 -79806.025 2588.8869 59656.45 205000 289.40614 -79959.9 0 -79810.303 -2773.4774 59673.635 Loop time of 12.6997 on 1 procs for 1000 steps with 4000 atoms Performance: 6.803 ns/day, 3.528 hours/ns, 78.742 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 | 12.551 | 12.551 | 12.551 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037985 | 0.037985 | 0.037985 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092063 | 0.092063 | 0.092063 | 0.0 | 0.72 Other | | 0.01848 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403957 Ave neighs/atom = 350.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752245182563, Press = 0.268973988616832 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 205000 289.40614 -79959.9 0 -79810.303 -2773.4774 59673.635 206000 295.46891 -79960.524 0 -79807.793 -1844.9597 59670.405 Loop time of 12.6714 on 1 procs for 1000 steps with 4000 atoms Performance: 6.819 ns/day, 3.520 hours/ns, 78.918 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 | 12.523 | 12.523 | 12.523 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092103 | 0.092103 | 0.092103 | 0.0 | 0.73 Other | | 0.01808 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403728 Ave neighs/atom = 350.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752252094048, Press = 0.126365475304581 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 206000 295.46891 -79960.524 0 -79807.793 -1844.9597 59670.405 207000 291.83744 -79963.409 0 -79812.555 -1098.7419 59666.233 Loop time of 12.688 on 1 procs for 1000 steps with 4000 atoms Performance: 6.810 ns/day, 3.524 hours/ns, 78.815 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 | 12.54 | 12.54 | 12.54 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038387 | 0.038387 | 0.038387 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.092528 | 0.092528 | 0.092528 | 0.0 | 0.73 Other | | 0.01681 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403966 Ave neighs/atom = 350.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.742624412704, Press = 0.134135236362789 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207000 291.83744 -79963.409 0 -79812.555 -1098.7419 59666.233 208000 295.11241 -79960.106 0 -79807.559 3583.4856 59651.99 Loop time of 12.6657 on 1 procs for 1000 steps with 4000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.954 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 | 12.519 | 12.519 | 12.519 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038038 | 0.038038 | 0.038038 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091776 | 0.091776 | 0.091776 | 0.0 | 0.72 Other | | 0.01636 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403919 Ave neighs/atom = 350.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.747237809641, Press = 0.290886377473873 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 208000 295.11241 -79960.106 0 -79807.559 3583.4856 59651.99 209000 294.99112 -79962.026 0 -79809.542 1992.4109 59656.512 Loop time of 12.6693 on 1 procs for 1000 steps with 4000 atoms Performance: 6.820 ns/day, 3.519 hours/ns, 78.931 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 | 12.523 | 12.523 | 12.523 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037909 | 0.037909 | 0.037909 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091712 | 0.091712 | 0.091712 | 0.0 | 0.72 Other | | 0.01627 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404070 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754023650804, Press = 0.360927121775244 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209000 294.99112 -79962.026 0 -79809.542 1992.4109 59656.512 210000 292.92962 -79961.954 0 -79810.535 -894.10094 59666.288 Loop time of 12.6684 on 1 procs for 1000 steps with 4000 atoms Performance: 6.820 ns/day, 3.519 hours/ns, 78.937 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 | 12.523 | 12.523 | 12.523 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037818 | 0.037818 | 0.037818 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.091554 | 0.091554 | 0.091554 | 0.0 | 0.72 Other | | 0.0165 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403854 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76474700742, Press = 0.345581348284162 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 210000 292.92962 -79961.954 0 -79810.535 -894.10094 59666.288 211000 291.76058 -79957.337 0 -79806.523 -1932.2737 59672.049 Loop time of 12.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 6.830 ns/day, 3.514 hours/ns, 79.049 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 | 12.505 | 12.505 | 12.505 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037671 | 0.037671 | 0.037671 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091448 | 0.091448 | 0.091448 | 0.0 | 0.72 Other | | 0.01618 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403900 Ave neighs/atom = 350.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.766842580075, Press = 0.273198847198501 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211000 291.76058 -79957.337 0 -79806.523 -1932.2737 59672.049 212000 289.36267 -79962.039 0 -79812.464 -1618.0339 59668.657 Loop time of 12.6658 on 1 procs for 1000 steps with 4000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.953 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 | 12.52 | 12.52 | 12.52 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037718 | 0.037718 | 0.037718 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.091947 | 0.091947 | 0.091947 | 0.0 | 0.73 Other | | 0.01627 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40368e+06 ave 1.40368e+06 max 1.40368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403685 Ave neighs/atom = 350.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760402983106, Press = 0.209766000020472 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212000 289.36267 -79962.039 0 -79812.464 -1618.0339 59668.657 213000 294.02618 -79961.67 0 -79809.685 -3464.5222 59675.257 Loop time of 12.6613 on 1 procs for 1000 steps with 4000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.981 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 | 12.516 | 12.516 | 12.516 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037676 | 0.037676 | 0.037676 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.091437 | 0.091437 | 0.091437 | 0.0 | 0.72 Other | | 0.01624 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403871 Ave neighs/atom = 350.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757835383243, Press = 0.173277450386849 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 213000 294.02618 -79961.67 0 -79809.685 -3464.5222 59675.257 214000 301.59096 -79960.901 0 -79805.005 -8799.7113 59694.106 Loop time of 12.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 6.815 ns/day, 3.522 hours/ns, 78.875 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 | 12.532 | 12.532 | 12.532 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038039 | 0.038039 | 0.038039 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.09183 | 0.09183 | 0.09183 | 0.0 | 0.72 Other | | 0.01641 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403860 Ave neighs/atom = 350.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755911531255, Press = 0.057313483884481 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214000 301.59096 -79960.901 0 -79805.005 -8799.7113 59694.106 215000 293.40633 -79960.949 0 -79809.284 -6416.1519 59685.624 Loop time of 12.6699 on 1 procs for 1000 steps with 4000 atoms Performance: 6.819 ns/day, 3.519 hours/ns, 78.928 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 | 12.524 | 12.524 | 12.524 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037911 | 0.037911 | 0.037911 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091729 | 0.091729 | 0.091729 | 0.0 | 0.72 Other | | 0.0164 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403857 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760545578526, Press = -0.0150502245064714 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 215000 293.40633 -79960.949 0 -79809.284 -6416.1519 59685.624 216000 293.79594 -79961.206 0 -79809.34 -1413.1717 59668.473 Loop time of 12.6795 on 1 procs for 1000 steps with 4000 atoms Performance: 6.814 ns/day, 3.522 hours/ns, 78.868 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 | 12.534 | 12.534 | 12.534 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037708 | 0.037708 | 0.037708 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091668 | 0.091668 | 0.091668 | 0.0 | 0.72 Other | | 0.01623 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404013 Ave neighs/atom = 351.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772364409034, Press = 0.0198167664029839 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216000 293.79594 -79961.206 0 -79809.34 -1413.1717 59668.473 217000 295.72446 -79956.663 0 -79803.799 3972.8784 59652.38 Loop time of 12.6753 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.894 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 | 12.529 | 12.529 | 12.529 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038077 | 0.038077 | 0.038077 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091805 | 0.091805 | 0.091805 | 0.0 | 0.72 Other | | 0.01646 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404007 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778533447623, Press = 0.0838221303361136 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 217000 295.72446 -79956.663 0 -79803.799 3972.8784 59652.38 218000 294.44399 -79962.709 0 -79810.508 3678.76 59650.501 Loop time of 12.6628 on 1 procs for 1000 steps with 4000 atoms Performance: 6.823 ns/day, 3.517 hours/ns, 78.971 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 | 12.517 | 12.517 | 12.517 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037717 | 0.037717 | 0.037717 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.091754 | 0.091754 | 0.091754 | 0.0 | 0.72 Other | | 0.01635 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403776 Ave neighs/atom = 350.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782369261803, Press = 0.236727256203141 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218000 294.44399 -79962.709 0 -79810.508 3678.76 59650.501 219000 293.3351 -79961.096 0 -79809.468 2000.8402 59656.928 Loop time of 12.6634 on 1 procs for 1000 steps with 4000 atoms Performance: 6.823 ns/day, 3.518 hours/ns, 78.968 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.518 | 12.518 | 12.518 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091609 | 0.091609 | 0.091609 | 0.0 | 0.72 Other | | 0.01632 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403875 Ave neighs/atom = 350.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783211712367, Press = 0.220834524830412 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219000 293.3351 -79961.096 0 -79809.468 2000.8402 59656.928 220000 297.64548 -79961.723 0 -79807.867 1072.5855 59659.985 Loop time of 12.6642 on 1 procs for 1000 steps with 4000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.963 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 | 12.518 | 12.518 | 12.518 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037938 | 0.037938 | 0.037938 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.091733 | 0.091733 | 0.091733 | 0.0 | 0.72 Other | | 0.01616 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403970 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775323664685, Press = 0.263763381291706 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220000 297.64548 -79961.723 0 -79807.867 1072.5855 59659.985 221000 292.63243 -79963.974 0 -79812.709 -2082.3926 59669.521 Loop time of 12.6767 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.885 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 | 12.531 | 12.531 | 12.531 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037802 | 0.037802 | 0.037802 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091498 | 0.091498 | 0.091498 | 0.0 | 0.72 Other | | 0.01628 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40372e+06 ave 1.40372e+06 max 1.40372e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403720 Ave neighs/atom = 350.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773783885969, Press = 0.382454650306225 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221000 292.63243 -79963.974 0 -79812.709 -2082.3926 59669.521 222000 294.2883 -79958.076 0 -79805.955 -5132.1965 59682.721 Loop time of 12.6762 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.888 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 | 12.53 | 12.53 | 12.53 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037758 | 0.037758 | 0.037758 | 0.0 | 0.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.091831 | 0.091831 | 0.091831 | 0.0 | 0.72 Other | | 0.01614 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403953 Ave neighs/atom = 350.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772870151645, Press = 0.224041556765002 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222000 294.2883 -79958.076 0 -79805.955 -5132.1965 59682.721 223000 292.35132 -79960.632 0 -79809.512 -1871.5104 59670.291 Loop time of 12.6605 on 1 procs for 1000 steps with 4000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.986 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 | 12.515 | 12.515 | 12.515 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037543 | 0.037543 | 0.037543 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091393 | 0.091393 | 0.091393 | 0.0 | 0.72 Other | | 0.01627 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403734 Ave neighs/atom = 350.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774770170843, Press = 0.096480776939667 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223000 292.35132 -79960.632 0 -79809.512 -1871.5104 59670.291 224000 293.68574 -79959.166 0 -79807.357 -1314.5565 59669.198 Loop time of 12.6671 on 1 procs for 1000 steps with 4000 atoms Performance: 6.821 ns/day, 3.519 hours/ns, 78.945 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 | 12.522 | 12.522 | 12.522 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037679 | 0.037679 | 0.037679 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.091389 | 0.091389 | 0.091389 | 0.0 | 0.72 Other | | 0.01629 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403886 Ave neighs/atom = 350.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775131659937, Press = 0.138130179535204 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224000 293.68574 -79959.166 0 -79807.357 -1314.5565 59669.198 225000 288.79458 -79962.238 0 -79812.957 -2577.3721 59671.856 Loop time of 12.6787 on 1 procs for 1000 steps with 4000 atoms Performance: 6.815 ns/day, 3.522 hours/ns, 78.873 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 | 12.533 | 12.533 | 12.533 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091774 | 0.091774 | 0.091774 | 0.0 | 0.72 Other | | 0.01624 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403818 Ave neighs/atom = 350.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765058123808, Press = 0.153271182093047 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 225000 288.79458 -79962.238 0 -79812.957 -2577.3721 59671.856 226000 299.58446 -79960.359 0 -79805.5 -5086.4627 59681.684 Loop time of 12.6617 on 1 procs for 1000 steps with 4000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.978 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 | 12.516 | 12.516 | 12.516 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037676 | 0.037676 | 0.037676 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091889 | 0.091889 | 0.091889 | 0.0 | 0.73 Other | | 0.01633 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403847 Ave neighs/atom = 350.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762743732244, Press = 0.00600530705328328 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226000 299.58446 -79960.359 0 -79805.5 -5086.4627 59681.684 227000 289.8856 -79961.778 0 -79811.933 -1918.192 59669.801 Loop time of 12.6721 on 1 procs for 1000 steps with 4000 atoms Performance: 6.818 ns/day, 3.520 hours/ns, 78.913 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 | 12.526 | 12.526 | 12.526 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037929 | 0.037929 | 0.037929 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.091732 | 0.091732 | 0.091732 | 0.0 | 0.72 Other | | 0.01625 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404006 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768604419242, Press = -0.0410708619436201 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 227000 289.8856 -79961.778 0 -79811.933 -1918.192 59669.801 228000 300.06843 -79960.142 0 -79805.033 3576.1013 59652.184 Loop time of 12.6763 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.887 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 | 12.53 | 12.53 | 12.53 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037932 | 0.037932 | 0.037932 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091696 | 0.091696 | 0.091696 | 0.0 | 0.72 Other | | 0.01626 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40376e+06 ave 1.40376e+06 max 1.40376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403764 Ave neighs/atom = 350.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774113309899, Press = 0.0675236683658267 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 228000 300.06843 -79960.142 0 -79805.033 3576.1013 59652.184 229000 294.40628 -79962.092 0 -79809.91 5334.3965 59645.2 Loop time of 12.6698 on 1 procs for 1000 steps with 4000 atoms Performance: 6.819 ns/day, 3.519 hours/ns, 78.928 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 | 12.524 | 12.524 | 12.524 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03775 | 0.03775 | 0.03775 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.091997 | 0.091997 | 0.091997 | 0.0 | 0.73 Other | | 0.01641 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403945 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782305344995, Press = 0.188777491564164 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229000 294.40628 -79962.092 0 -79809.91 5334.3965 59645.2 230000 300.56869 -79958.969 0 -79803.602 4438.2399 59649.901 Loop time of 12.673 on 1 procs for 1000 steps with 4000 atoms Performance: 6.818 ns/day, 3.520 hours/ns, 78.908 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 | 12.527 | 12.527 | 12.527 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037588 | 0.037588 | 0.037588 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.091744 | 0.091744 | 0.091744 | 0.0 | 0.72 Other | | 0.0163 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403782 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788111687759, Press = 0.244804595012522 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 230000 300.56869 -79958.969 0 -79803.602 4438.2399 59649.901 231000 291.33817 -79960.775 0 -79810.179 2958.3524 59653.723 Loop time of 12.6615 on 1 procs for 1000 steps with 4000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.980 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.515 | 12.515 | 12.515 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037878 | 0.037878 | 0.037878 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091953 | 0.091953 | 0.091953 | 0.0 | 0.73 Other | | 0.01655 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40366e+06 ave 1.40366e+06 max 1.40366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403660 Ave neighs/atom = 350.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794298085052, Press = 0.270942437062839 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 231000 291.33817 -79960.775 0 -79810.179 2958.3524 59653.723 232000 293.45589 -79958.791 0 -79807.1 8.8833733 59664.838 Loop time of 12.6656 on 1 procs for 1000 steps with 4000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.954 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 | 12.519 | 12.519 | 12.519 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038066 | 0.038066 | 0.038066 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.091969 | 0.091969 | 0.091969 | 0.0 | 0.73 Other | | 0.01629 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403853 Ave neighs/atom = 350.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794286916836, Press = 0.28351478994645 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232000 293.45589 -79958.791 0 -79807.1 8.8833733 59664.838 233000 287.73908 -79960.539 0 -79811.803 -3691.7739 59676.398 Loop time of 12.6757 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.891 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 | 12.529 | 12.529 | 12.529 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038086 | 0.038086 | 0.038086 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091745 | 0.091745 | 0.091745 | 0.0 | 0.72 Other | | 0.01632 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403819 Ave neighs/atom = 350.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788095250463, Press = 0.218427084825306 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233000 287.73908 -79960.539 0 -79811.803 -3691.7739 59676.398 234000 294.3504 -79960.497 0 -79808.344 -3670.7039 59676.569 Loop time of 12.6726 on 1 procs for 1000 steps with 4000 atoms Performance: 6.818 ns/day, 3.520 hours/ns, 78.910 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 | 12.526 | 12.526 | 12.526 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038004 | 0.038004 | 0.038004 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091835 | 0.091835 | 0.091835 | 0.0 | 0.72 Other | | 0.01652 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404030 Ave neighs/atom = 351.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788324924364, Press = 0.0905285053593226 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234000 294.3504 -79960.497 0 -79808.344 -3670.7039 59676.569 235000 288.06441 -79961.387 0 -79812.483 -1346.2974 59668.08 Loop time of 12.6695 on 1 procs for 1000 steps with 4000 atoms Performance: 6.820 ns/day, 3.519 hours/ns, 78.930 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 | 12.523 | 12.523 | 12.523 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037762 | 0.037762 | 0.037762 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092024 | 0.092024 | 0.092024 | 0.0 | 0.73 Other | | 0.01623 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403836 Ave neighs/atom = 350.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780654658572, Press = 0.162880348794757 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235000 288.06441 -79961.387 0 -79812.483 -1346.2974 59668.08 236000 293.76657 -79959.06 0 -79807.209 -1888.3764 59671.099 Loop time of 12.6815 on 1 procs for 1000 steps with 4000 atoms Performance: 6.813 ns/day, 3.523 hours/ns, 78.855 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 | 12.536 | 12.536 | 12.536 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037636 | 0.037636 | 0.037636 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091577 | 0.091577 | 0.091577 | 0.0 | 0.72 Other | | 0.01646 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403896 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781692069567, Press = 0.177215498711847 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236000 293.76657 -79959.06 0 -79807.209 -1888.3764 59671.099 237000 290.60762 -79957.514 0 -79807.296 -1800.7249 59671.592 Loop time of 12.6688 on 1 procs for 1000 steps with 4000 atoms Performance: 6.820 ns/day, 3.519 hours/ns, 78.934 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 | 12.523 | 12.523 | 12.523 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037544 | 0.037544 | 0.037544 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091799 | 0.091799 | 0.091799 | 0.0 | 0.72 Other | | 0.01616 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403823 Ave neighs/atom = 350.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779257680565, Press = 0.167926312840732 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 237000 290.60762 -79957.514 0 -79807.296 -1800.7249 59671.592 238000 292.52263 -79960.588 0 -79809.38 -2743.9279 59673.29 Loop time of 12.6619 on 1 procs for 1000 steps with 4000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.977 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 | 12.516 | 12.516 | 12.516 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038091 | 0.038091 | 0.038091 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.091858 | 0.091858 | 0.091858 | 0.0 | 0.73 Other | | 0.01626 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4037e+06 ave 1.4037e+06 max 1.4037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403703 Ave neighs/atom = 350.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776065715352, Press = 0.123964176302463 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238000 292.52263 -79960.588 0 -79809.38 -2743.9279 59673.29 239000 290.94601 -79959.399 0 -79809.006 -5116.1546 59681.993 Loop time of 12.6766 on 1 procs for 1000 steps with 4000 atoms Performance: 6.816 ns/day, 3.521 hours/ns, 78.885 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 | 12.531 | 12.531 | 12.531 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0915 | 0.0915 | 0.0915 | 0.0 | 0.72 Other | | 0.01648 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403931 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769260069241, Press = 0.0477692452145898 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239000 290.94601 -79959.399 0 -79809.006 -5116.1546 59681.993 240000 288.98781 -79961.115 0 -79811.734 -3349.0607 59674.998 Loop time of 12.6578 on 1 procs for 1000 steps with 4000 atoms Performance: 6.826 ns/day, 3.516 hours/ns, 79.002 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 | 12.512 | 12.512 | 12.512 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037809 | 0.037809 | 0.037809 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091844 | 0.091844 | 0.091844 | 0.0 | 0.73 Other | | 0.01624 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403843 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76796998957, Press = -0.0843730845401545 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240000 288.98781 -79961.115 0 -79811.734 -3349.0607 59674.998 241000 295.2666 -79958.544 0 -79805.918 804.06686 59662.335 Loop time of 12.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 6.827 ns/day, 3.516 hours/ns, 79.011 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 | 12.511 | 12.511 | 12.511 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037684 | 0.037684 | 0.037684 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091525 | 0.091525 | 0.091525 | 0.0 | 0.72 Other | | 0.01632 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403823 Ave neighs/atom = 350.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.770552656398, Press = 0.0475987969396456 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 241000 295.2666 -79958.544 0 -79805.918 804.06686 59662.335 242000 294.4671 -79960.505 0 -79808.291 157.70464 59663.453 Loop time of 12.6578 on 1 procs for 1000 steps with 4000 atoms Performance: 6.826 ns/day, 3.516 hours/ns, 79.003 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 | 12.513 | 12.513 | 12.513 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03772 | 0.03772 | 0.03772 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091385 | 0.091385 | 0.091385 | 0.0 | 0.72 Other | | 0.01603 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40366e+06 ave 1.40366e+06 max 1.40366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403662 Ave neighs/atom = 350.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772406048175, Press = 0.096856235590918 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242000 294.4671 -79960.505 0 -79808.291 157.70464 59663.453 243000 293.91431 -79961.023 0 -79809.095 -78.678779 59664.17 Loop time of 12.6628 on 1 procs for 1000 steps with 4000 atoms Performance: 6.823 ns/day, 3.517 hours/ns, 78.971 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 | 12.517 | 12.517 | 12.517 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037881 | 0.037881 | 0.037881 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.091703 | 0.091703 | 0.091703 | 0.0 | 0.72 Other | | 0.01618 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403907 Ave neighs/atom = 350.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782688895684, Press = 0.101562234568903 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 243000 293.91431 -79961.023 0 -79809.095 -78.678779 59664.17 244000 299.77811 -79961.753 0 -79806.794 549.94935 59661.804 Loop time of 12.6594 on 1 procs for 1000 steps with 4000 atoms Performance: 6.825 ns/day, 3.517 hours/ns, 78.992 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 | 12.513 | 12.513 | 12.513 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037962 | 0.037962 | 0.037962 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091882 | 0.091882 | 0.091882 | 0.0 | 0.73 Other | | 0.01638 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403884 Ave neighs/atom = 350.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785112363392, Press = 0.222785828455301 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244000 299.77811 -79961.753 0 -79806.794 549.94935 59661.804 245000 289.7823 -79961.982 0 -79812.19 -2448.1221 59671.598 Loop time of 12.659 on 1 procs for 1000 steps with 4000 atoms Performance: 6.825 ns/day, 3.516 hours/ns, 78.995 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 | 12.513 | 12.513 | 12.513 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037718 | 0.037718 | 0.037718 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091656 | 0.091656 | 0.091656 | 0.0 | 0.72 Other | | 0.01629 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403854 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78684679582, Press = 0.164386535998443 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 245000 289.7823 -79961.982 0 -79812.19 -2448.1221 59671.598 246000 296.02031 -79959.553 0 -79806.537 -4069.2091 59678.529 Loop time of 12.6703 on 1 procs for 1000 steps with 4000 atoms Performance: 6.819 ns/day, 3.520 hours/ns, 78.925 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 | 12.525 | 12.525 | 12.525 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037746 | 0.037746 | 0.037746 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091607 | 0.091607 | 0.091607 | 0.0 | 0.72 Other | | 0.01627 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403979 Ave neighs/atom = 350.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788462858295, Press = 0.0177101111015932 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246000 296.02031 -79959.553 0 -79806.537 -4069.2091 59678.529 247000 290.72671 -79961.687 0 -79811.407 175.7152 59662.839 Loop time of 12.6619 on 1 procs for 1000 steps with 4000 atoms Performance: 6.824 ns/day, 3.517 hours/ns, 78.977 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 | 12.516 | 12.516 | 12.516 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037886 | 0.037886 | 0.037886 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.091778 | 0.091778 | 0.091778 | 0.0 | 0.72 Other | | 0.01633 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403844 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793215733712, Press = 0.000621918253733568 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 247000 290.72671 -79961.687 0 -79811.407 175.7152 59662.839 248000 298.91688 -79959.389 0 -79804.875 4469.988 59649.564 Loop time of 12.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 6.815 ns/day, 3.522 hours/ns, 78.878 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 | 12.532 | 12.532 | 12.532 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037805 | 0.037805 | 0.037805 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091685 | 0.091685 | 0.091685 | 0.0 | 0.72 Other | | 0.01625 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40368e+06 ave 1.40368e+06 max 1.40368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403675 Ave neighs/atom = 350.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800238951967, Press = 0.0162779970014551 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 248000 298.91688 -79959.389 0 -79804.875 4469.988 59649.564 249000 291.98288 -79961.753 0 -79810.823 3305.8286 59652.142 Loop time of 12.6704 on 1 procs for 1000 steps with 4000 atoms Performance: 6.819 ns/day, 3.520 hours/ns, 78.924 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 | 12.525 | 12.525 | 12.525 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037664 | 0.037664 | 0.037664 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091891 | 0.091891 | 0.091891 | 0.0 | 0.73 Other | | 0.01623 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403927 Ave neighs/atom = 350.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807839598826, Press = 0.0468474772220476 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 249000 291.98288 -79961.753 0 -79810.823 3305.8286 59652.142 250000 297.24159 -79959.167 0 -79805.52 791.51126 59662.043 Loop time of 12.683 on 1 procs for 1000 steps with 4000 atoms Performance: 6.812 ns/day, 3.523 hours/ns, 78.846 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 | 12.537 | 12.537 | 12.537 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037904 | 0.037904 | 0.037904 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091809 | 0.091809 | 0.091809 | 0.0 | 0.72 Other | | 0.01628 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40409e+06 ave 1.40409e+06 max 1.40409e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404091 Ave neighs/atom = 351.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812194517958, Press = 0.097313435932107 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 250000 297.24159 -79959.167 0 -79805.52 791.51126 59662.043 251000 288.76255 -79959.049 0 -79809.785 2870.0396 59654.782 Loop time of 12.6699 on 1 procs for 1000 steps with 4000 atoms Performance: 6.819 ns/day, 3.519 hours/ns, 78.927 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 | 12.524 | 12.524 | 12.524 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.091442 | 0.091442 | 0.091442 | 0.0 | 0.72 Other | | 0.01633 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403875 Ave neighs/atom = 350.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813795366742, Press = 0.149256779713454 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 251000 288.76255 -79959.049 0 -79809.785 2870.0396 59654.782 252000 286.63535 -79957.84 0 -79809.675 2793.5552 59655.628 Loop time of 12.6428 on 1 procs for 1000 steps with 4000 atoms Performance: 6.834 ns/day, 3.512 hours/ns, 79.097 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.497 | 12.497 | 12.497 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037823 | 0.037823 | 0.037823 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091601 | 0.091601 | 0.091601 | 0.0 | 0.72 Other | | 0.0163 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403823 Ave neighs/atom = 350.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814777025472, Press = 0.197867195056501 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252000 286.63535 -79957.84 0 -79809.675 2793.5552 59655.628 253000 297.22732 -79958.003 0 -79804.363 3079.2052 59654.914 Loop time of 12.6522 on 1 procs for 1000 steps with 4000 atoms Performance: 6.829 ns/day, 3.515 hours/ns, 79.038 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 | 12.506 | 12.506 | 12.506 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037945 | 0.037945 | 0.037945 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.091705 | 0.091705 | 0.091705 | 0.0 | 0.72 Other | | 0.01651 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403841 Ave neighs/atom = 350.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814665018996, Press = 0.319549092749975 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253000 297.22732 -79958.003 0 -79804.363 3079.2052 59654.914 254000 290.71462 -79960.15 0 -79809.876 397.57121 59662.76 Loop time of 12.6509 on 1 procs for 1000 steps with 4000 atoms Performance: 6.830 ns/day, 3.514 hours/ns, 79.045 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 | 12.504 | 12.504 | 12.504 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092122 | 0.092122 | 0.092122 | 0.0 | 0.73 Other | | 0.01643 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403904 Ave neighs/atom = 350.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818876979434, Press = 0.273197199547233 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254000 290.71462 -79960.15 0 -79809.876 397.57121 59662.76 255000 300.89773 -79960.783 0 -79805.246 -2250.3875 59671.771 Loop time of 12.1257 on 1 procs for 1000 steps with 4000 atoms Performance: 7.125 ns/day, 3.368 hours/ns, 82.469 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 | 11.973 | 11.973 | 11.973 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036356 | 0.036356 | 0.036356 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.087415 | 0.087415 | 0.087415 | 0.0 | 0.72 Other | | 0.02925 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4037e+06 ave 1.4037e+06 max 1.4037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403704 Ave neighs/atom = 350.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829009546178, Press = 0.224516381823791 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 255000 300.89773 -79960.783 0 -79805.246 -2250.3875 59671.771 256000 291.84335 -79960.078 0 -79809.221 -5088.1456 59681.609 Loop time of 12.0038 on 1 procs for 1000 steps with 4000 atoms Performance: 7.198 ns/day, 3.334 hours/ns, 83.307 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 | 11.852 | 11.852 | 11.852 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035494 | 0.035494 | 0.035494 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.085921 | 0.085921 | 0.085921 | 0.0 | 0.72 Other | | 0.03044 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403947 Ave neighs/atom = 350.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832284515344, Press = 0.112693319020401 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256000 291.84335 -79960.078 0 -79809.221 -5088.1456 59681.609 257000 291.57168 -79959.619 0 -79808.903 -8757.6266 59694.322 Loop time of 12.0006 on 1 procs for 1000 steps with 4000 atoms Performance: 7.200 ns/day, 3.333 hours/ns, 83.329 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 | 11.849 | 11.849 | 11.849 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035438 | 0.035438 | 0.035438 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085828 | 0.085828 | 0.085828 | 0.0 | 0.72 Other | | 0.03051 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40366e+06 ave 1.40366e+06 max 1.40366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403657 Ave neighs/atom = 350.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841304992139, Press = -0.113069654631998 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 257000 291.57168 -79959.619 0 -79808.903 -8757.6266 59694.322 258000 301.19766 -79962.424 0 -79806.732 -3353.0914 59674.82 Loop time of 11.9907 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.398 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 | 11.839 | 11.839 | 11.839 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035355 | 0.035355 | 0.035355 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085889 | 0.085889 | 0.085889 | 0.0 | 0.72 Other | | 0.0305 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40362e+06 ave 1.40362e+06 max 1.40362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403615 Ave neighs/atom = 350.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842360993237, Press = -0.0620878361045334 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258000 301.19766 -79962.424 0 -79806.732 -3353.0914 59674.82 259000 289.48288 -79961.429 0 -79811.792 59.475518 59663.291 Loop time of 11.9911 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.395 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 | 11.839 | 11.839 | 11.839 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035707 | 0.035707 | 0.035707 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.085999 | 0.085999 | 0.085999 | 0.0 | 0.72 Other | | 0.03068 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403947 Ave neighs/atom = 350.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844264046597, Press = 0.0566756430954717 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259000 289.48288 -79961.429 0 -79811.792 59.475518 59663.291 260000 291.57251 -79959.755 0 -79809.038 2499.8137 59655.768 Loop time of 11.9707 on 1 procs for 1000 steps with 4000 atoms Performance: 7.218 ns/day, 3.325 hours/ns, 83.537 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 | 11.818 | 11.818 | 11.818 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035484 | 0.035484 | 0.035484 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086087 | 0.086087 | 0.086087 | 0.0 | 0.72 Other | | 0.03063 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40365e+06 ave 1.40365e+06 max 1.40365e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403651 Ave neighs/atom = 350.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84423875217, Press = 0.0686995633366236 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 260000 291.57251 -79959.755 0 -79809.038 2499.8137 59655.768 261000 288.31883 -79959.017 0 -79809.982 5774.59 59644.941 Loop time of 11.9883 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.415 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 | 11.836 | 11.836 | 11.836 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035538 | 0.035538 | 0.035538 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085955 | 0.085955 | 0.085955 | 0.0 | 0.72 Other | | 0.03057 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403890 Ave neighs/atom = 350.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845221247086, Press = 0.116338618891129 Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261000 288.31883 -79959.017 0 -79809.982 5774.59 59644.941 262000 297.60329 -79959.191 0 -79805.357 6531.0944 59642.561 Loop time of 11.9905 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.400 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085679 | 0.085679 | 0.085679 | 0.0 | 0.71 Other | | 0.03094 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403915 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849678534135, Press = 0.172984791236291 Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 262000 297.60329 -79959.191 0 -79805.357 6531.0944 59642.561 263000 288.6621 -79961.855 0 -79812.642 9522.5511 59630.795 Loop time of 11.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.349 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03549 | 0.03549 | 0.03549 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086072 | 0.086072 | 0.086072 | 0.0 | 0.72 Other | | 0.03065 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403786 Ave neighs/atom = 350.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852358323276, Press = 0.337999405497199 Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 263000 288.6621 -79961.855 0 -79812.642 9522.5511 59630.795 264000 294.71298 -79959.011 0 -79806.67 2563.6102 59656.04 Loop time of 11.9935 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.332 hours/ns, 83.379 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 | 11.841 | 11.841 | 11.841 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035558 | 0.035558 | 0.035558 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085982 | 0.085982 | 0.085982 | 0.0 | 0.72 Other | | 0.03046 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403943 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849139700419, Press = 0.287922515077141 Setting up Verlet run ... Unit style : metal Current step : 264000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 264000 294.71298 -79959.011 0 -79806.67 2563.6102 59656.04 265000 294.17591 -79958.721 0 -79806.658 -1268.4883 59669.292 Loop time of 11.998 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.347 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035552 | 0.035552 | 0.035552 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085988 | 0.085988 | 0.085988 | 0.0 | 0.72 Other | | 0.03049 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403948 Ave neighs/atom = 350.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847509926717, Press = 0.141302611949542 Setting up Verlet run ... Unit style : metal Current step : 265000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265000 294.17591 -79958.721 0 -79806.658 -1268.4883 59669.292 266000 292.97948 -79959.785 0 -79808.34 -1556.1426 59669.734 Loop time of 11.9854 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.435 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 | 11.833 | 11.833 | 11.833 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.085788 | 0.085788 | 0.085788 | 0.0 | 0.72 Other | | 0.03064 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403796 Ave neighs/atom = 350.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85548072879, Press = 0.101542065433291 Setting up Verlet run ... Unit style : metal Current step : 266000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266000 292.97948 -79959.785 0 -79808.34 -1556.1426 59669.734 267000 292.35716 -79960.154 0 -79809.031 -4962.6751 59681.115 Loop time of 12.0088 on 1 procs for 1000 steps with 4000 atoms Performance: 7.195 ns/day, 3.336 hours/ns, 83.272 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 | 11.857 | 11.857 | 11.857 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035306 | 0.035306 | 0.035306 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086015 | 0.086015 | 0.086015 | 0.0 | 0.72 Other | | 0.03063 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403863 Ave neighs/atom = 350.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859629206722, Press = -0.0233993296404039 Setting up Verlet run ... Unit style : metal Current step : 267000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 267000 292.35716 -79960.154 0 -79809.031 -4962.6751 59681.115 268000 295.54306 -79961.605 0 -79808.835 -4473.3994 59678.839 Loop time of 12.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 7.190 ns/day, 3.338 hours/ns, 83.220 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 | 11.864 | 11.864 | 11.864 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035305 | 0.035305 | 0.035305 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085981 | 0.085981 | 0.085981 | 0.0 | 0.72 Other | | 0.03081 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404012 Ave neighs/atom = 351.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862991779978, Press = -0.127290441977939 Setting up Verlet run ... Unit style : metal Current step : 268000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 268000 295.54306 -79961.605 0 -79808.835 -4473.3994 59678.839 269000 287.5076 -79957.424 0 -79808.808 2130.5045 59658.11 Loop time of 11.9762 on 1 procs for 1000 steps with 4000 atoms Performance: 7.214 ns/day, 3.327 hours/ns, 83.499 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 | 11.824 | 11.824 | 11.824 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035501 | 0.035501 | 0.035501 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085932 | 0.085932 | 0.085932 | 0.0 | 0.72 Other | | 0.03038 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403935 Ave neighs/atom = 350.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860553568493, Press = 0.0649209233344791 Setting up Verlet run ... Unit style : metal Current step : 269000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269000 287.5076 -79957.424 0 -79808.808 2130.5045 59658.11 270000 284.4373 -79963.013 0 -79815.984 4071.806 59648.726 Loop time of 11.9997 on 1 procs for 1000 steps with 4000 atoms Performance: 7.200 ns/day, 3.333 hours/ns, 83.335 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 | 11.848 | 11.848 | 11.848 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035611 | 0.035611 | 0.035611 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085806 | 0.085806 | 0.085806 | 0.0 | 0.72 Other | | 0.03047 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403797 Ave neighs/atom = 350.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859433016127, Press = 0.15680204218847 Setting up Verlet run ... Unit style : metal Current step : 270000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 270000 284.4373 -79963.013 0 -79815.984 4071.806 59648.726 271000 298.02553 -79962.149 0 -79808.097 2937.4682 59653.405 Loop time of 12.0059 on 1 procs for 1000 steps with 4000 atoms Performance: 7.196 ns/day, 3.335 hours/ns, 83.292 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 | 11.853 | 11.853 | 11.853 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035544 | 0.035544 | 0.035544 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.086111 | 0.086111 | 0.086111 | 0.0 | 0.72 Other | | 0.03071 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40408e+06 ave 1.40408e+06 max 1.40408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404078 Ave neighs/atom = 351.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853129495488, Press = 0.171924942379326 Setting up Verlet run ... Unit style : metal Current step : 271000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 271000 298.02553 -79962.149 0 -79808.097 2937.4682 59653.405 272000 291.29044 -79962.419 0 -79811.848 5061.2479 59645.833 Loop time of 11.9975 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.350 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035651 | 0.035651 | 0.035651 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085918 | 0.085918 | 0.085918 | 0.0 | 0.72 Other | | 0.03034 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403958 Ave neighs/atom = 350.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850024943578, Press = 0.230400643421069 Setting up Verlet run ... Unit style : metal Current step : 272000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 272000 291.29044 -79962.419 0 -79811.848 5061.2479 59645.833 273000 297.99354 -79960.23 0 -79806.193 4430.386 59649.224 Loop time of 11.9882 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.416 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 | 11.836 | 11.836 | 11.836 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035595 | 0.035595 | 0.035595 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085863 | 0.085863 | 0.085863 | 0.0 | 0.72 Other | | 0.03076 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403851 Ave neighs/atom = 350.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847272007666, Press = 0.343881486649137 Setting up Verlet run ... Unit style : metal Current step : 273000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273000 297.99354 -79960.23 0 -79806.193 4430.386 59649.224 274000 293.39676 -79961.255 0 -79809.595 -238.13428 59664.511 Loop time of 11.9829 on 1 procs for 1000 steps with 4000 atoms Performance: 7.210 ns/day, 3.329 hours/ns, 83.452 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 | 11.831 | 11.831 | 11.831 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035346 | 0.035346 | 0.035346 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085773 | 0.085773 | 0.085773 | 0.0 | 0.72 Other | | 0.03094 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403790 Ave neighs/atom = 350.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845214258762, Press = 0.280123453405206 Setting up Verlet run ... Unit style : metal Current step : 274000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 274000 293.39676 -79961.255 0 -79809.595 -238.13428 59664.511 275000 285.62556 -79961.066 0 -79813.422 1268.7074 59659.121 Loop time of 11.9905 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.399 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 | 11.839 | 11.839 | 11.839 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035505 | 0.035505 | 0.035505 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085917 | 0.085917 | 0.085917 | 0.0 | 0.72 Other | | 0.03034 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403838 Ave neighs/atom = 350.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84662117974, Press = 0.200141000565984 Setting up Verlet run ... Unit style : metal Current step : 275000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 275000 285.62556 -79961.066 0 -79813.422 1268.7074 59659.121 276000 294.28964 -79960.039 0 -79807.918 -1439.5226 59669.14 Loop time of 11.9896 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.330 hours/ns, 83.405 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035488 | 0.035488 | 0.035488 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086019 | 0.086019 | 0.086019 | 0.0 | 0.72 Other | | 0.03056 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403825 Ave neighs/atom = 350.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841186001449, Press = 0.179003890446016 Setting up Verlet run ... Unit style : metal Current step : 276000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276000 294.28964 -79960.039 0 -79807.918 -1439.5226 59669.14 277000 291.48752 -79965.204 0 -79814.531 -4752.5184 59677.924 Loop time of 11.9777 on 1 procs for 1000 steps with 4000 atoms Performance: 7.213 ns/day, 3.327 hours/ns, 83.488 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 | 11.826 | 11.826 | 11.826 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035373 | 0.035373 | 0.035373 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085698 | 0.085698 | 0.085698 | 0.0 | 0.72 Other | | 0.03054 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403857 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839596214289, Press = 0.115616452156053 Setting up Verlet run ... Unit style : metal Current step : 277000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 277000 291.48752 -79965.204 0 -79814.531 -4752.5184 59677.924 278000 293.70912 -79960.086 0 -79808.265 -6538.6989 59686.51 Loop time of 11.9988 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.342 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035578 | 0.035578 | 0.035578 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085769 | 0.085769 | 0.085769 | 0.0 | 0.71 Other | | 0.03049 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403934 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836905280338, Press = -0.0618216574337117 Setting up Verlet run ... Unit style : metal Current step : 278000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278000 293.70912 -79960.086 0 -79808.265 -6538.6989 59686.51 279000 290.24286 -79958.616 0 -79808.586 -1742.4058 59670.754 Loop time of 11.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.363 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 | 11.843 | 11.843 | 11.843 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035716 | 0.035716 | 0.035716 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085774 | 0.085774 | 0.085774 | 0.0 | 0.72 Other | | 0.03079 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403835 Ave neighs/atom = 350.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83723749994, Press = -0.072042021135631 Setting up Verlet run ... Unit style : metal Current step : 279000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279000 290.24286 -79958.616 0 -79808.586 -1742.4058 59670.754 280000 300.15558 -79960.648 0 -79805.494 -439.53601 59665.672 Loop time of 11.9854 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.435 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 | 11.833 | 11.833 | 11.833 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035431 | 0.035431 | 0.035431 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085891 | 0.085891 | 0.085891 | 0.0 | 0.72 Other | | 0.03082 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40371e+06 ave 1.40371e+06 max 1.40371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403708 Ave neighs/atom = 350.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839202586001, Press = 0.0186471218568081 Setting up Verlet run ... Unit style : metal Current step : 280000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 280000 300.15558 -79960.648 0 -79805.494 -439.53601 59665.672 281000 287.48032 -79961.15 0 -79812.548 4105.4891 59649.532 Loop time of 11.984 on 1 procs for 1000 steps with 4000 atoms Performance: 7.210 ns/day, 3.329 hours/ns, 83.444 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 | 11.832 | 11.832 | 11.832 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035649 | 0.035649 | 0.035649 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085745 | 0.085745 | 0.085745 | 0.0 | 0.72 Other | | 0.0305 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40363e+06 ave 1.40363e+06 max 1.40363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403632 Ave neighs/atom = 350.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840100507467, Press = 0.127168070866887 Setting up Verlet run ... Unit style : metal Current step : 281000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 281000 287.48032 -79961.15 0 -79812.548 4105.4891 59649.532 282000 296.41147 -79960.559 0 -79807.34 5518.8107 59645.329 Loop time of 11.9776 on 1 procs for 1000 steps with 4000 atoms Performance: 7.213 ns/day, 3.327 hours/ns, 83.489 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 | 11.825 | 11.825 | 11.825 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085793 | 0.085793 | 0.085793 | 0.0 | 0.72 Other | | 0.03089 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403790 Ave neighs/atom = 350.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839845572761, Press = 0.29499657317663 Setting up Verlet run ... Unit style : metal Current step : 282000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282000 296.41147 -79960.559 0 -79807.34 5518.8107 59645.329 283000 286.48719 -79962.613 0 -79814.524 1327.7329 59658.275 Loop time of 12.0314 on 1 procs for 1000 steps with 4000 atoms Performance: 7.181 ns/day, 3.342 hours/ns, 83.116 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.88 | 11.88 | 11.88 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035501 | 0.035501 | 0.035501 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.08581 | 0.08581 | 0.08581 | 0.0 | 0.71 Other | | 0.03046 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4037e+06 ave 1.4037e+06 max 1.4037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403698 Ave neighs/atom = 350.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834153945127, Press = 0.230648577251352 Setting up Verlet run ... Unit style : metal Current step : 283000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 283000 286.48719 -79962.613 0 -79814.524 1327.7329 59658.275 284000 291.36971 -79959.271 0 -79808.659 569.03428 59662.665 Loop time of 11.99 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.403 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035317 | 0.035317 | 0.035317 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085877 | 0.085877 | 0.085877 | 0.0 | 0.72 Other | | 0.03065 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40381e+06 ave 1.40381e+06 max 1.40381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403813 Ave neighs/atom = 350.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833316004253, Press = 0.169117648211222 Setting up Verlet run ... Unit style : metal Current step : 284000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 284000 291.36971 -79959.271 0 -79808.659 569.03428 59662.665 285000 294.72897 -79961.187 0 -79808.838 351.14779 59662.601 Loop time of 11.9905 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.399 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 | 11.839 | 11.839 | 11.839 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035539 | 0.035539 | 0.035539 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085598 | 0.085598 | 0.085598 | 0.0 | 0.71 Other | | 0.03029 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403901 Ave neighs/atom = 350.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827272904434, Press = 0.145572908240418 Setting up Verlet run ... Unit style : metal Current step : 285000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285000 294.72897 -79961.187 0 -79808.838 351.14779 59662.601 286000 290.50104 -79960.81 0 -79810.646 171.17879 59663.235 Loop time of 11.9907 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.398 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035735 | 0.035735 | 0.035735 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085916 | 0.085916 | 0.085916 | 0.0 | 0.72 Other | | 0.03066 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403887 Ave neighs/atom = 350.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829228024461, Press = 0.138354479681761 Setting up Verlet run ... Unit style : metal Current step : 286000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286000 290.50104 -79960.81 0 -79810.646 171.17879 59663.235 287000 299.10831 -79958.974 0 -79804.361 2122.9781 59657.751 Loop time of 11.9901 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.402 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035435 | 0.035435 | 0.035435 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085891 | 0.085891 | 0.085891 | 0.0 | 0.72 Other | | 0.0309 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403913 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835390578032, Press = 0.0663096580978483 Setting up Verlet run ... Unit style : metal Current step : 287000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287000 299.10831 -79958.974 0 -79804.361 2122.9781 59657.751 288000 290.01496 -79961.313 0 -79811.401 5310.8624 59645.443 Loop time of 12.0059 on 1 procs for 1000 steps with 4000 atoms Performance: 7.196 ns/day, 3.335 hours/ns, 83.292 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 | 11.854 | 11.854 | 11.854 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035759 | 0.035759 | 0.035759 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085857 | 0.085857 | 0.085857 | 0.0 | 0.72 Other | | 0.03059 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403819 Ave neighs/atom = 350.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839514967053, Press = 0.076268593917376 Setting up Verlet run ... Unit style : metal Current step : 288000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288000 290.01496 -79961.313 0 -79811.401 5310.8624 59645.443 289000 292.03847 -79960.571 0 -79809.613 4374.4883 59649.04 Loop time of 11.9966 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.332 hours/ns, 83.357 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 | 11.845 | 11.845 | 11.845 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035505 | 0.035505 | 0.035505 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085918 | 0.085918 | 0.085918 | 0.0 | 0.72 Other | | 0.03063 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403843 Ave neighs/atom = 350.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835274812266, Press = 0.183846417610293 Setting up Verlet run ... Unit style : metal Current step : 289000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289000 292.03847 -79960.571 0 -79809.613 4374.4883 59649.04 290000 286.75138 -79960.704 0 -79812.479 3860.5777 59650.553 Loop time of 11.9956 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.364 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.843 | 11.843 | 11.843 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035541 | 0.035541 | 0.035541 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086106 | 0.086106 | 0.086106 | 0.0 | 0.72 Other | | 0.03052 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40403e+06 ave 1.40403e+06 max 1.40403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404028 Ave neighs/atom = 351.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833710946, Press = 0.184298939085883 Setting up Verlet run ... Unit style : metal Current step : 290000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 290000 286.75138 -79960.704 0 -79812.479 3860.5777 59650.553 291000 294.58194 -79959.834 0 -79807.561 5104.3551 59647.047 Loop time of 12.0177 on 1 procs for 1000 steps with 4000 atoms Performance: 7.189 ns/day, 3.338 hours/ns, 83.210 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 | 11.866 | 11.866 | 11.866 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035396 | 0.035396 | 0.035396 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085786 | 0.085786 | 0.085786 | 0.0 | 0.71 Other | | 0.03085 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403794 Ave neighs/atom = 350.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835412548418, Press = 0.294129791648377 Setting up Verlet run ... Unit style : metal Current step : 291000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 291000 294.58194 -79959.834 0 -79807.561 5104.3551 59647.047 292000 291.31287 -79960.336 0 -79809.753 1334.8652 59659.521 Loop time of 11.985 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.438 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 | 11.833 | 11.833 | 11.833 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03551 | 0.03551 | 0.03551 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.08582 | 0.08582 | 0.08582 | 0.0 | 0.72 Other | | 0.0305 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40371e+06 ave 1.40371e+06 max 1.40371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403712 Ave neighs/atom = 350.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837036505646, Press = 0.267990463206938 Setting up Verlet run ... Unit style : metal Current step : 292000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292000 291.31287 -79960.336 0 -79809.753 1334.8652 59659.521 293000 298.45991 -79958.324 0 -79804.047 -1008.6928 59668.709 Loop time of 11.9823 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.457 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 | 11.83 | 11.83 | 11.83 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035523 | 0.035523 | 0.035523 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085765 | 0.085765 | 0.085765 | 0.0 | 0.72 Other | | 0.0305 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403867 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84467396208, Press = 0.183374188733778 Setting up Verlet run ... Unit style : metal Current step : 293000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 293000 298.45991 -79958.324 0 -79804.047 -1008.6928 59668.709 294000 295.55498 -79959.208 0 -79806.432 -4259.7685 59679.298 Loop time of 11.9818 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.460 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 | 11.83 | 11.83 | 11.83 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035237 | 0.035237 | 0.035237 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085875 | 0.085875 | 0.085875 | 0.0 | 0.72 Other | | 0.03076 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4036e+06 ave 1.4036e+06 max 1.4036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403599 Ave neighs/atom = 350.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845624329397, Press = 0.151589831152448 Setting up Verlet run ... Unit style : metal Current step : 294000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294000 295.55498 -79959.208 0 -79806.432 -4259.7685 59679.298 295000 291.05157 -79962.611 0 -79812.163 -8330.7048 59691.322 Loop time of 11.9819 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.460 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 | 11.83 | 11.83 | 11.83 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035357 | 0.035357 | 0.035357 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085874 | 0.085874 | 0.085874 | 0.0 | 0.72 Other | | 0.03057 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403770 Ave neighs/atom = 350.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848516927933, Press = 0.0503880818315014 Setting up Verlet run ... Unit style : metal Current step : 295000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 295000 291.05157 -79962.611 0 -79812.163 -8330.7048 59691.322 296000 292.3948 -79959.67 0 -79808.528 -4896.9406 59681.135 Loop time of 12.0275 on 1 procs for 1000 steps with 4000 atoms Performance: 7.184 ns/day, 3.341 hours/ns, 83.143 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 | 11.875 | 11.875 | 11.875 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035527 | 0.035527 | 0.035527 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085865 | 0.085865 | 0.085865 | 0.0 | 0.71 Other | | 0.0306 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404003 Ave neighs/atom = 351.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853655249024, Press = -0.0175692042755236 Setting up Verlet run ... Unit style : metal Current step : 296000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296000 292.3948 -79959.67 0 -79808.528 -4896.9406 59681.135 297000 296.34681 -79960.873 0 -79807.688 -1854.3189 59670.252 Loop time of 11.998 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.347 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 | 11.845 | 11.845 | 11.845 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035797 | 0.035797 | 0.035797 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086098 | 0.086098 | 0.086098 | 0.0 | 0.72 Other | | 0.03073 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404068 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858049677612, Press = 0.0609412470289096 Setting up Verlet run ... Unit style : metal Current step : 297000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297000 296.34681 -79960.873 0 -79807.688 -1854.3189 59670.252 298000 295.00953 -79959.768 0 -79807.275 2050.0342 59657.416 Loop time of 11.9855 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.434 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 | 11.833 | 11.833 | 11.833 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035414 | 0.035414 | 0.035414 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086004 | 0.086004 | 0.086004 | 0.0 | 0.72 Other | | 0.03091 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403877 Ave neighs/atom = 350.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867560567531, Press = 0.0767057278643369 Setting up Verlet run ... Unit style : metal Current step : 298000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298000 295.00953 -79959.768 0 -79807.275 2050.0342 59657.416 299000 291.29512 -79957.927 0 -79807.353 4081.96 59651.267 Loop time of 11.9811 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.465 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 | 11.829 | 11.829 | 11.829 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035607 | 0.035607 | 0.035607 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085814 | 0.085814 | 0.085814 | 0.0 | 0.72 Other | | 0.03042 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403911 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869798214811, Press = 0.133429681436887 Setting up Verlet run ... Unit style : metal Current step : 299000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299000 291.29512 -79957.927 0 -79807.353 4081.96 59651.267 300000 292.69067 -79961.2 0 -79809.904 3959.9349 59650.153 Loop time of 12.007 on 1 procs for 1000 steps with 4000 atoms Performance: 7.196 ns/day, 3.335 hours/ns, 83.285 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 | 11.855 | 11.855 | 11.855 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035531 | 0.035531 | 0.035531 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086078 | 0.086078 | 0.086078 | 0.0 | 0.72 Other | | 0.03065 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4037e+06 ave 1.4037e+06 max 1.4037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403701 Ave neighs/atom = 350.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875095239699, Press = 0.125410007975375 Setting up Verlet run ... Unit style : metal Current step : 300000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300000 292.69067 -79961.2 0 -79809.904 3959.9349 59650.153 301000 294.69178 -79962.103 0 -79809.773 7719.7051 59637.005 Loop time of 11.9843 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.443 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 | 11.832 | 11.832 | 11.832 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035362 | 0.035362 | 0.035362 | 0.0 | 0.30 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.085988 | 0.085988 | 0.085988 | 0.0 | 0.72 Other | | 0.03049 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403787 Ave neighs/atom = 350.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875987231121, Press = 0.261247478283273 Setting up Verlet run ... Unit style : metal Current step : 301000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301000 294.69178 -79962.103 0 -79809.773 7719.7051 59637.005 302000 297.7244 -79962.325 0 -79808.428 2495.0576 59654.756 Loop time of 12.0636 on 1 procs for 1000 steps with 4000 atoms Performance: 7.162 ns/day, 3.351 hours/ns, 82.894 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 | 11.911 | 11.911 | 11.911 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035684 | 0.035684 | 0.035684 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085763 | 0.085763 | 0.085763 | 0.0 | 0.71 Other | | 0.03075 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403957 Ave neighs/atom = 350.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876365299889, Press = 0.27450419443782 Setting up Verlet run ... Unit style : metal Current step : 302000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 302000 297.7244 -79962.325 0 -79808.428 2495.0576 59654.756 303000 285.4507 -79962.389 0 -79814.837 -948.11349 59666.044 Loop time of 11.996 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.332 hours/ns, 83.361 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 | 11.844 | 11.844 | 11.844 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035738 | 0.035738 | 0.035738 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085798 | 0.085798 | 0.085798 | 0.0 | 0.72 Other | | 0.03065 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403778 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874244454458, Press = 0.137119970471386 Setting up Verlet run ... Unit style : metal Current step : 303000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 303000 285.4507 -79962.389 0 -79814.837 -948.11349 59666.044 304000 293.50862 -79956.546 0 -79804.828 -1374.3694 59670.699 Loop time of 11.9877 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.419 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 | 11.835 | 11.835 | 11.835 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035613 | 0.035613 | 0.035613 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085787 | 0.085787 | 0.085787 | 0.0 | 0.72 Other | | 0.03086 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403856 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86972876486, Press = 0.0918096407708969 Setting up Verlet run ... Unit style : metal Current step : 304000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 304000 293.50862 -79956.546 0 -79804.828 -1374.3694 59670.699 305000 292.66265 -79960.741 0 -79809.46 -5417.6088 59682.371 Loop time of 11.989 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.410 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 | 11.837 | 11.837 | 11.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085888 | 0.085888 | 0.085888 | 0.0 | 0.72 Other | | 0.03049 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403885 Ave neighs/atom = 350.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873377239081, Press = 0.149763068807336 Setting up Verlet run ... Unit style : metal Current step : 305000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 305000 292.66265 -79960.741 0 -79809.46 -5417.6088 59682.371 306000 288.90127 -79959.12 0 -79809.784 -9202.3789 59695.952 Loop time of 11.9707 on 1 procs for 1000 steps with 4000 atoms Performance: 7.218 ns/day, 3.325 hours/ns, 83.537 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 | 11.819 | 11.819 | 11.819 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.086076 | 0.086076 | 0.086076 | 0.0 | 0.72 Other | | 0.03043 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403729 Ave neighs/atom = 350.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880887103012, Press = 0.103784913189047 Setting up Verlet run ... Unit style : metal Current step : 306000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 306000 288.90127 -79959.12 0 -79809.784 -9202.3789 59695.952 307000 293.92523 -79958.034 0 -79806.101 -2927.3117 59675.18 Loop time of 12.0149 on 1 procs for 1000 steps with 4000 atoms Performance: 7.191 ns/day, 3.337 hours/ns, 83.230 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 | 11.863 | 11.863 | 11.863 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035666 | 0.035666 | 0.035666 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.08574 | 0.08574 | 0.08574 | 0.0 | 0.71 Other | | 0.03051 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403889 Ave neighs/atom = 350.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885424645653, Press = 0.134667346338882 Setting up Verlet run ... Unit style : metal Current step : 307000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307000 293.92523 -79958.034 0 -79806.101 -2927.3117 59675.18 308000 296.78487 -79963.403 0 -79809.992 -3578.8555 59674.957 Loop time of 11.9945 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.371 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035688 | 0.035688 | 0.035688 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.086069 | 0.086069 | 0.086069 | 0.0 | 0.72 Other | | 0.03071 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403895 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885404760112, Press = 0.122325212263406 Setting up Verlet run ... Unit style : metal Current step : 308000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308000 296.78487 -79963.403 0 -79809.992 -3578.8555 59674.957 309000 294.52467 -79961.885 0 -79809.641 -2223.2345 59670.996 Loop time of 11.9683 on 1 procs for 1000 steps with 4000 atoms Performance: 7.219 ns/day, 3.325 hours/ns, 83.554 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 | 11.817 | 11.817 | 11.817 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0354 | 0.0354 | 0.0354 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085785 | 0.085785 | 0.085785 | 0.0 | 0.72 Other | | 0.03057 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404037 Ave neighs/atom = 351.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884561993008, Press = 0.0814184201559083 Setting up Verlet run ... Unit style : metal Current step : 309000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309000 294.52467 -79961.885 0 -79809.641 -2223.2345 59670.996 310000 296.65033 -79961.389 0 -79808.047 602.46288 59661.675 Loop time of 11.9897 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.330 hours/ns, 83.405 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035442 | 0.035442 | 0.035442 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085839 | 0.085839 | 0.085839 | 0.0 | 0.72 Other | | 0.03043 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403826 Ave neighs/atom = 350.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884728779779, Press = 0.0647069838167668 Setting up Verlet run ... Unit style : metal Current step : 310000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 310000 296.65033 -79961.389 0 -79808.047 602.46288 59661.675 311000 292.46278 -79962.68 0 -79811.503 5151.7527 59645.352 Loop time of 12.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 7.159 ns/day, 3.353 hours/ns, 82.855 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 | 11.917 | 11.917 | 11.917 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035585 | 0.035585 | 0.035585 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085864 | 0.085864 | 0.085864 | 0.0 | 0.71 Other | | 0.03093 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403975 Ave neighs/atom = 350.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890628486388, Press = 0.155366116530484 Setting up Verlet run ... Unit style : metal Current step : 311000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311000 292.46278 -79962.68 0 -79811.503 5151.7527 59645.352 312000 296.92045 -79961.655 0 -79808.173 2326.2589 59655.587 Loop time of 11.9882 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.415 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 | 11.836 | 11.836 | 11.836 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035504 | 0.035504 | 0.035504 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.086076 | 0.086076 | 0.086076 | 0.0 | 0.72 Other | | 0.03059 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40375e+06 ave 1.40375e+06 max 1.40375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403749 Ave neighs/atom = 350.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890901073735, Press = 0.196520872599292 Setting up Verlet run ... Unit style : metal Current step : 312000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 312000 296.92045 -79961.655 0 -79808.173 2326.2589 59655.587 313000 294.43902 -79964.184 0 -79811.985 -387.25591 59663.632 Loop time of 11.9959 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.332 hours/ns, 83.362 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 | 11.844 | 11.844 | 11.844 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035638 | 0.035638 | 0.035638 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086075 | 0.086075 | 0.086075 | 0.0 | 0.72 Other | | 0.03061 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404020 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890622605351, Press = 0.184231773411082 Setting up Verlet run ... Unit style : metal Current step : 313000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 313000 294.43902 -79964.184 0 -79811.985 -387.25591 59663.632 314000 282.53401 -79957.275 0 -79811.23 -1200.0385 59669.339 Loop time of 11.9868 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.425 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 | 11.835 | 11.835 | 11.835 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035381 | 0.035381 | 0.035381 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085779 | 0.085779 | 0.085779 | 0.0 | 0.72 Other | | 0.03058 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403935 Ave neighs/atom = 350.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89397565784, Press = 0.339982208844859 Setting up Verlet run ... Unit style : metal Current step : 314000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 314000 282.53401 -79957.275 0 -79811.23 -1200.0385 59669.339 315000 295.7513 -79958.392 0 -79805.514 -3262.5756 59676.332 Loop time of 11.9886 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.413 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 | 11.837 | 11.837 | 11.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035441 | 0.035441 | 0.035441 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085758 | 0.085758 | 0.085758 | 0.0 | 0.72 Other | | 0.03079 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403804 Ave neighs/atom = 350.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898142340683, Press = 0.234429296889864 Setting up Verlet run ... Unit style : metal Current step : 315000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 315000 295.7513 -79958.392 0 -79805.514 -3262.5756 59676.332 316000 285.58892 -79961.061 0 -79813.437 -1840.075 59669.833 Loop time of 11.9939 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.332 hours/ns, 83.376 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 | 11.842 | 11.842 | 11.842 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035574 | 0.035574 | 0.035574 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.085671 | 0.085671 | 0.085671 | 0.0 | 0.71 Other | | 0.03046 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403887 Ave neighs/atom = 350.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896471574043, Press = 0.146100456304766 Setting up Verlet run ... Unit style : metal Current step : 316000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316000 285.58892 -79961.061 0 -79813.437 -1840.075 59669.833 317000 296.91562 -79960.098 0 -79806.619 -3583.1998 59676.666 Loop time of 12.0009 on 1 procs for 1000 steps with 4000 atoms Performance: 7.199 ns/day, 3.334 hours/ns, 83.327 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.849 | 11.849 | 11.849 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035439 | 0.035439 | 0.035439 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085942 | 0.085942 | 0.085942 | 0.0 | 0.72 Other | | 0.03072 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40407e+06 ave 1.40407e+06 max 1.40407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404070 Ave neighs/atom = 351.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890548462539, Press = 0.139909944449353 Setting up Verlet run ... Unit style : metal Current step : 317000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 317000 296.91562 -79960.098 0 -79806.619 -3583.1998 59676.666 318000 292.0593 -79960.308 0 -79809.339 -4679.0025 59680.075 Loop time of 11.9949 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.369 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 | 11.842 | 11.842 | 11.842 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035379 | 0.035379 | 0.035379 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086023 | 0.086023 | 0.086023 | 0.0 | 0.72 Other | | 0.03132 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403899 Ave neighs/atom = 350.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891155568963, Press = 0.0409505450415232 Setting up Verlet run ... Unit style : metal Current step : 318000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 318000 292.0593 -79960.308 0 -79809.339 -4679.0025 59680.075 319000 298.14707 -79961.901 0 -79807.785 -4756.6095 59679.78 Loop time of 12.023 on 1 procs for 1000 steps with 4000 atoms Performance: 7.186 ns/day, 3.340 hours/ns, 83.174 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 | 11.871 | 11.871 | 11.871 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035634 | 0.035634 | 0.035634 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085778 | 0.085778 | 0.085778 | 0.0 | 0.71 Other | | 0.03075 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403981 Ave neighs/atom = 350.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898955682514, Press = -0.0471420826852901 Setting up Verlet run ... Unit style : metal Current step : 319000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319000 298.14707 -79961.901 0 -79807.785 -4756.6095 59679.78 320000 294.28269 -79959.712 0 -79807.593 1501.2695 59659.328 Loop time of 11.9835 on 1 procs for 1000 steps with 4000 atoms Performance: 7.210 ns/day, 3.329 hours/ns, 83.448 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 | 11.831 | 11.831 | 11.831 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035625 | 0.035625 | 0.035625 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085758 | 0.085758 | 0.085758 | 0.0 | 0.72 Other | | 0.03073 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403889 Ave neighs/atom = 350.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900132522715, Press = -0.0487741913930148 Setting up Verlet run ... Unit style : metal Current step : 320000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320000 294.28269 -79959.712 0 -79807.593 1501.2695 59659.328 321000 285.65535 -79957.326 0 -79809.668 2878.8109 59655.53 Loop time of 11.9984 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.344 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 | 11.847 | 11.847 | 11.847 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035382 | 0.035382 | 0.035382 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085943 | 0.085943 | 0.085943 | 0.0 | 0.72 Other | | 0.03038 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403896 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907906553921, Press = 0.0974109885279927 Setting up Verlet run ... Unit style : metal Current step : 321000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 321000 285.65535 -79957.326 0 -79809.668 2878.8109 59655.53 322000 293.28993 -79957.421 0 -79805.816 -362.6794 59666.82 Loop time of 11.9859 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.329 hours/ns, 83.431 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.834 | 11.834 | 11.834 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035624 | 0.035624 | 0.035624 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085985 | 0.085985 | 0.085985 | 0.0 | 0.72 Other | | 0.03077 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403888 Ave neighs/atom = 350.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909471333402, Press = 0.111469382067884 Setting up Verlet run ... Unit style : metal Current step : 322000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 322000 293.28993 -79957.421 0 -79805.816 -362.6794 59666.82 323000 284.71143 -79960.329 0 -79813.158 -958.50315 59667.177 Loop time of 11.9797 on 1 procs for 1000 steps with 4000 atoms Performance: 7.212 ns/day, 3.328 hours/ns, 83.474 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 | 11.827 | 11.827 | 11.827 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035531 | 0.035531 | 0.035531 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086402 | 0.086402 | 0.086402 | 0.0 | 0.72 Other | | 0.03082 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403943 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909226821889, Press = 0.086987549536 Setting up Verlet run ... Unit style : metal Current step : 323000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 323000 284.71143 -79960.329 0 -79813.158 -958.50315 59667.177 324000 293.07574 -79959.053 0 -79807.559 -638.08754 59666.916 Loop time of 11.9889 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.411 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 | 11.837 | 11.837 | 11.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035603 | 0.035603 | 0.035603 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.085961 | 0.085961 | 0.085961 | 0.0 | 0.72 Other | | 0.03057 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403888 Ave neighs/atom = 350.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906596098331, Press = 0.0554702371931832 Setting up Verlet run ... Unit style : metal Current step : 324000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 324000 293.07574 -79959.053 0 -79807.559 -638.08754 59666.916 325000 287.25903 -79961.63 0 -79813.142 -291.16785 59664.374 Loop time of 11.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.466 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 | 11.829 | 11.829 | 11.829 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035477 | 0.035477 | 0.035477 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085848 | 0.085848 | 0.085848 | 0.0 | 0.72 Other | | 0.03032 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403849 Ave neighs/atom = 350.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902405789045, Press = 0.055133643415694 Setting up Verlet run ... Unit style : metal Current step : 325000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 325000 287.25903 -79961.63 0 -79813.142 -291.16785 59664.374 326000 296.00604 -79960.983 0 -79807.974 3144.1974 59653.137 Loop time of 11.9906 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.398 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035391 | 0.035391 | 0.035391 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086182 | 0.086182 | 0.086182 | 0.0 | 0.72 Other | | 0.03088 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403853 Ave neighs/atom = 350.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897691471676, Press = 0.127573216724206 Setting up Verlet run ... Unit style : metal Current step : 326000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 326000 296.00604 -79960.983 0 -79807.974 3144.1974 59653.137 327000 285.39166 -79959.946 0 -79812.424 4036.2281 59650.34 Loop time of 11.999 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.340 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 | 11.847 | 11.847 | 11.847 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035569 | 0.035569 | 0.035569 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085654 | 0.085654 | 0.085654 | 0.0 | 0.71 Other | | 0.03057 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404049 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896022011352, Press = 0.200327133886584 Setting up Verlet run ... Unit style : metal Current step : 327000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 327000 285.39166 -79959.946 0 -79812.424 4036.2281 59650.34 328000 295.85141 -79961.976 0 -79809.047 2408.325 59655.206 Loop time of 11.9962 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.332 hours/ns, 83.360 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 | 11.844 | 11.844 | 11.844 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085736 | 0.085736 | 0.085736 | 0.0 | 0.71 Other | | 0.03093 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40389e+06 ave 1.40389e+06 max 1.40389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403887 Ave neighs/atom = 350.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896765725877, Press = 0.278289904823994 Setting up Verlet run ... Unit style : metal Current step : 328000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 328000 295.85141 -79961.976 0 -79809.047 2408.325 59655.206 329000 292.75433 -79966.148 0 -79814.82 395.94458 59659.93 Loop time of 12.0251 on 1 procs for 1000 steps with 4000 atoms Performance: 7.185 ns/day, 3.340 hours/ns, 83.160 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 | 11.873 | 11.873 | 11.873 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035295 | 0.035295 | 0.035295 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085833 | 0.085833 | 0.085833 | 0.0 | 0.71 Other | | 0.03051 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403803 Ave neighs/atom = 350.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88905107124, Press = 0.262700580236891 Setting up Verlet run ... Unit style : metal Current step : 329000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 329000 292.75433 -79966.148 0 -79814.82 395.94458 59659.93 330000 295.53984 -79961.031 0 -79808.263 -1271.4757 59668.223 Loop time of 12.0017 on 1 procs for 1000 steps with 4000 atoms Performance: 7.199 ns/day, 3.334 hours/ns, 83.322 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 | 11.85 | 11.85 | 11.85 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086046 | 0.086046 | 0.086046 | 0.0 | 0.72 Other | | 0.0307 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40405e+06 ave 1.40405e+06 max 1.40405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404048 Ave neighs/atom = 351.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887626207281, Press = 0.200841088187253 Setting up Verlet run ... Unit style : metal Current step : 330000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 330000 295.53984 -79961.031 0 -79808.263 -1271.4757 59668.223 331000 290.13608 -79960.424 0 -79810.449 -2092.4001 59671.107 Loop time of 11.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 7.212 ns/day, 3.328 hours/ns, 83.469 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 | 11.829 | 11.829 | 11.829 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0353 | 0.0353 | 0.0353 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085961 | 0.085961 | 0.085961 | 0.0 | 0.72 Other | | 0.0307 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40371e+06 ave 1.40371e+06 max 1.40371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403708 Ave neighs/atom = 350.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888474662128, Press = 0.0923101557696308 Setting up Verlet run ... Unit style : metal Current step : 331000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 331000 290.13608 -79960.424 0 -79810.449 -2092.4001 59671.107 332000 296.0599 -79959.465 0 -79806.428 -2643.831 59673.598 Loop time of 11.9877 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.419 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 | 11.835 | 11.835 | 11.835 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035607 | 0.035607 | 0.035607 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086307 | 0.086307 | 0.086307 | 0.0 | 0.72 Other | | 0.03039 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403827 Ave neighs/atom = 350.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892452512543, Press = 0.11056644279605 Setting up Verlet run ... Unit style : metal Current step : 332000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 332000 296.0599 -79959.465 0 -79806.428 -2643.831 59673.598 333000 293.07738 -79962.159 0 -79810.664 -725.53454 59665.677 Loop time of 11.9846 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.440 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 | 11.833 | 11.833 | 11.833 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035632 | 0.035632 | 0.035632 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085989 | 0.085989 | 0.085989 | 0.0 | 0.72 Other | | 0.03039 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403999 Ave neighs/atom = 351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89212550308, Press = 0.0510988255049759 Setting up Verlet run ... Unit style : metal Current step : 333000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 333000 293.07738 -79962.159 0 -79810.664 -725.53454 59665.677 334000 297.66447 -79962.28 0 -79808.414 3639.4722 59650.85 Loop time of 11.9875 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.420 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 | 11.835 | 11.835 | 11.835 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035714 | 0.035714 | 0.035714 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085966 | 0.085966 | 0.085966 | 0.0 | 0.72 Other | | 0.03032 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403798 Ave neighs/atom = 350.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89291411208, Press = 0.0249130765149834 Setting up Verlet run ... Unit style : metal Current step : 334000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 334000 297.66447 -79962.28 0 -79808.414 3639.4722 59650.85 335000 286.85658 -79959.569 0 -79811.289 6968.8404 59640.537 Loop time of 12.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 7.200 ns/day, 3.333 hours/ns, 83.332 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035391 | 0.035391 | 0.035391 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085869 | 0.085869 | 0.085869 | 0.0 | 0.72 Other | | 0.03055 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403915 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894474731425, Press = 0.188441175814967 Setting up Verlet run ... Unit style : metal Current step : 335000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 335000 286.85658 -79959.569 0 -79811.289 6968.8404 59640.537 336000 293.99551 -79960.155 0 -79808.186 4099.5653 59650.241 Loop time of 12.1183 on 1 procs for 1000 steps with 4000 atoms Performance: 7.130 ns/day, 3.366 hours/ns, 82.520 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.967 | 11.967 | 11.967 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085972 | 0.085972 | 0.085972 | 0.0 | 0.71 Other | | 0.03039 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403884 Ave neighs/atom = 350.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894780480123, Press = 0.167860596698416 Setting up Verlet run ... Unit style : metal Current step : 336000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 336000 293.99551 -79960.155 0 -79808.186 4099.5653 59650.241 337000 292.38636 -79960.26 0 -79809.122 3253.9603 59652.998 Loop time of 11.9869 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.424 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 | 11.835 | 11.835 | 11.835 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035387 | 0.035387 | 0.035387 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.08602 | 0.08602 | 0.08602 | 0.0 | 0.72 Other | | 0.03086 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403896 Ave neighs/atom = 350.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89716103771, Press = 0.133288150390958 Setting up Verlet run ... Unit style : metal Current step : 337000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337000 292.38636 -79960.26 0 -79809.122 3253.9603 59652.998 338000 295.10071 -79963.653 0 -79811.112 2632.7455 59653.564 Loop time of 11.9901 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.402 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.085735 | 0.085735 | 0.085735 | 0.0 | 0.72 Other | | 0.03068 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40363e+06 ave 1.40363e+06 max 1.40363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403634 Ave neighs/atom = 350.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893986470548, Press = 0.150957848005419 Setting up Verlet run ... Unit style : metal Current step : 338000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 338000 295.10071 -79963.653 0 -79811.112 2632.7455 59653.564 339000 289.05984 -79955.841 0 -79806.423 1986.9081 59659.422 Loop time of 12.0143 on 1 procs for 1000 steps with 4000 atoms Performance: 7.191 ns/day, 3.337 hours/ns, 83.234 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 | 11.862 | 11.862 | 11.862 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035765 | 0.035765 | 0.035765 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085995 | 0.085995 | 0.085995 | 0.0 | 0.72 Other | | 0.03048 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403932 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893296225378, Press = 0.19452571302711 Setting up Verlet run ... Unit style : metal Current step : 339000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 339000 289.05984 -79955.841 0 -79806.423 1986.9081 59659.422 340000 288.19212 -79962.672 0 -79813.702 -318.31766 59663.915 Loop time of 12.0196 on 1 procs for 1000 steps with 4000 atoms Performance: 7.188 ns/day, 3.339 hours/ns, 83.197 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 | 11.867 | 11.867 | 11.867 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035547 | 0.035547 | 0.035547 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085755 | 0.085755 | 0.085755 | 0.0 | 0.71 Other | | 0.03088 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403885 Ave neighs/atom = 350.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89068199737, Press = 0.0966252422739763 Setting up Verlet run ... Unit style : metal Current step : 340000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 340000 288.19212 -79962.672 0 -79813.702 -318.31766 59663.915 341000 296.92328 -79959.877 0 -79806.394 158.60268 59663.89 Loop time of 12.0243 on 1 procs for 1000 steps with 4000 atoms Performance: 7.185 ns/day, 3.340 hours/ns, 83.165 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 | 11.871 | 11.871 | 11.871 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036196 | 0.036196 | 0.036196 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086605 | 0.086605 | 0.086605 | 0.0 | 0.72 Other | | 0.03054 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403965 Ave neighs/atom = 350.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889232607845, Press = 0.0451655511218684 Setting up Verlet run ... Unit style : metal Current step : 341000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 341000 296.92328 -79959.877 0 -79806.394 158.60268 59663.89 342000 296.03014 -79963.086 0 -79810.065 2110.9177 59655.709 Loop time of 11.972 on 1 procs for 1000 steps with 4000 atoms Performance: 7.217 ns/day, 3.326 hours/ns, 83.529 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 | 11.82 | 11.82 | 11.82 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035589 | 0.035589 | 0.035589 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.085989 | 0.085989 | 0.085989 | 0.0 | 0.72 Other | | 0.03051 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40347e+06 ave 1.40347e+06 max 1.40347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403472 Ave neighs/atom = 350.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890759266363, Press = -0.0395771078421361 Setting up Verlet run ... Unit style : metal Current step : 342000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 342000 296.03014 -79963.086 0 -79810.065 2110.9177 59655.709 343000 295.96349 -79961.024 0 -79808.037 5089.7256 59646.52 Loop time of 11.9938 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.332 hours/ns, 83.377 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.841 | 11.841 | 11.841 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035556 | 0.035556 | 0.035556 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085835 | 0.085835 | 0.085835 | 0.0 | 0.72 Other | | 0.03095 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403872 Ave neighs/atom = 350.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89795748576, Press = 0.0573031226664886 Setting up Verlet run ... Unit style : metal Current step : 343000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 343000 295.96349 -79961.024 0 -79808.037 5089.7256 59646.52 344000 292.82348 -79959.39 0 -79808.026 4407.7276 59649.531 Loop time of 11.9917 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.391 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 | 11.84 | 11.84 | 11.84 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035477 | 0.035477 | 0.035477 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085819 | 0.085819 | 0.085819 | 0.0 | 0.72 Other | | 0.03081 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404020 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897765980813, Press = 0.176477830476484 Setting up Verlet run ... Unit style : metal Current step : 344000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 344000 292.82348 -79959.39 0 -79808.026 4407.7276 59649.531 345000 284.76888 -79961.382 0 -79814.182 2438.3747 59655.023 Loop time of 11.9968 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.332 hours/ns, 83.356 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 | 11.845 | 11.845 | 11.845 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035464 | 0.035464 | 0.035464 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085838 | 0.085838 | 0.085838 | 0.0 | 0.72 Other | | 0.03079 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40374e+06 ave 1.40374e+06 max 1.40374e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403736 Ave neighs/atom = 350.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894914947881, Press = 0.161227188580424 Setting up Verlet run ... Unit style : metal Current step : 345000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 345000 284.76888 -79961.382 0 -79814.182 2438.3747 59655.023 346000 294.93684 -79960.976 0 -79808.52 133.65509 59663.431 Loop time of 11.9858 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.432 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 | 11.834 | 11.834 | 11.834 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03551 | 0.03551 | 0.03551 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.08606 | 0.08606 | 0.08606 | 0.0 | 0.72 Other | | 0.03064 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403867 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89332295244, Press = 0.182429504766036 Setting up Verlet run ... Unit style : metal Current step : 346000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 346000 294.93684 -79960.976 0 -79808.52 133.65509 59663.431 347000 288.97394 -79962.565 0 -79813.191 -2882.0835 59672.821 Loop time of 11.9876 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.420 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 | 11.836 | 11.836 | 11.836 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035551 | 0.035551 | 0.035551 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.085891 | 0.085891 | 0.085891 | 0.0 | 0.72 Other | | 0.03062 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403853 Ave neighs/atom = 350.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888390160738, Press = 0.322210599984152 Setting up Verlet run ... Unit style : metal Current step : 347000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 347000 288.97394 -79962.565 0 -79813.191 -2882.0835 59672.821 348000 286.82609 -79959.053 0 -79810.789 -4070.9652 59678.407 Loop time of 11.9889 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.411 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 | 11.837 | 11.837 | 11.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035275 | 0.035275 | 0.035275 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085891 | 0.085891 | 0.085891 | 0.0 | 0.72 Other | | 0.03062 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403942 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88908086894, Press = 0.22270133674455 Setting up Verlet run ... Unit style : metal Current step : 348000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 348000 286.82609 -79959.053 0 -79810.789 -4070.9652 59678.407 349000 296.81601 -79958.64 0 -79805.213 -3391.0329 59676.689 Loop time of 11.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.343 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 | 11.847 | 11.847 | 11.847 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035455 | 0.035455 | 0.035455 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085704 | 0.085704 | 0.085704 | 0.0 | 0.71 Other | | 0.03059 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403862 Ave neighs/atom = 350.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889260876359, Press = 0.0847174456479816 Setting up Verlet run ... Unit style : metal Current step : 349000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349000 296.81601 -79958.64 0 -79805.213 -3391.0329 59676.689 350000 295.06805 -79964.367 0 -79811.843 -11.212115 59662.245 Loop time of 11.9976 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.350 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 | 11.845 | 11.845 | 11.845 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035565 | 0.035565 | 0.035565 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085974 | 0.085974 | 0.085974 | 0.0 | 0.72 Other | | 0.03096 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40362e+06 ave 1.40362e+06 max 1.40362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403617 Ave neighs/atom = 350.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893087093996, Press = 0.0103280844325145 Setting up Verlet run ... Unit style : metal Current step : 350000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 350000 295.06805 -79964.367 0 -79811.843 -11.212115 59662.245 351000 292.7462 -79960.488 0 -79809.164 2634.6788 59655.099 Loop time of 11.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.343 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035842 | 0.035842 | 0.035842 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086172 | 0.086172 | 0.086172 | 0.0 | 0.72 Other | | 0.0305 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403790 Ave neighs/atom = 350.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895163824847, Press = 0.0298940437618726 Setting up Verlet run ... Unit style : metal Current step : 351000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 351000 292.7462 -79960.488 0 -79809.164 2634.6788 59655.099 352000 297.55785 -79961.941 0 -79808.13 493.99791 59661.815 Loop time of 12.0149 on 1 procs for 1000 steps with 4000 atoms Performance: 7.191 ns/day, 3.337 hours/ns, 83.230 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 | 11.862 | 11.862 | 11.862 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035615 | 0.035615 | 0.035615 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086037 | 0.086037 | 0.086037 | 0.0 | 0.72 Other | | 0.03078 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403971 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890457507002, Press = 0.110514682345528 Setting up Verlet run ... Unit style : metal Current step : 352000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 352000 297.55785 -79961.941 0 -79808.13 493.99791 59661.815 353000 288.53307 -79963.8 0 -79814.654 1306.3703 59657.877 Loop time of 12.0641 on 1 procs for 1000 steps with 4000 atoms Performance: 7.162 ns/day, 3.351 hours/ns, 82.891 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 | 11.912 | 11.912 | 11.912 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035582 | 0.035582 | 0.035582 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085774 | 0.085774 | 0.085774 | 0.0 | 0.71 Other | | 0.03035 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403932 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887444936737, Press = 0.0896450761123539 Setting up Verlet run ... Unit style : metal Current step : 353000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 353000 288.53307 -79963.8 0 -79814.654 1306.3703 59657.877 354000 292.96347 -79961.184 0 -79809.748 1056.7723 59660.091 Loop time of 11.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.388 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.84 | 11.84 | 11.84 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035571 | 0.035571 | 0.035571 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085879 | 0.085879 | 0.085879 | 0.0 | 0.72 Other | | 0.03031 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403933 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88641160597, Press = 0.098721016685465 Setting up Verlet run ... Unit style : metal Current step : 354000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 354000 292.96347 -79961.184 0 -79809.748 1056.7723 59660.091 355000 293.29733 -79956.601 0 -79804.992 2196.1319 59658.451 Loop time of 11.9886 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.413 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 | 11.837 | 11.837 | 11.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035572 | 0.035572 | 0.035572 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.085873 | 0.085873 | 0.085873 | 0.0 | 0.72 Other | | 0.03044 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40401e+06 ave 1.40401e+06 max 1.40401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404008 Ave neighs/atom = 351.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889257092925, Press = 0.105922321508554 Setting up Verlet run ... Unit style : metal Current step : 355000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 355000 293.29733 -79956.601 0 -79804.992 2196.1319 59658.451 356000 293.02595 -79960.384 0 -79808.916 36.533211 59663.957 Loop time of 11.9872 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.422 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 | 11.836 | 11.836 | 11.836 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03538 | 0.03538 | 0.03538 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.085913 | 0.085913 | 0.085913 | 0.0 | 0.72 Other | | 0.03036 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4039e+06 ave 1.4039e+06 max 1.4039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403903 Ave neighs/atom = 350.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892794974596, Press = 0.13666593770743 Setting up Verlet run ... Unit style : metal Current step : 356000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 356000 293.02595 -79960.384 0 -79808.916 36.533211 59663.957 357000 294.68054 -79963.594 0 -79811.27 -1702.5734 59668.489 Loop time of 11.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.332 hours/ns, 83.357 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 | 11.845 | 11.845 | 11.845 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035715 | 0.035715 | 0.035715 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.086024 | 0.086024 | 0.086024 | 0.0 | 0.72 Other | | 0.03023 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403944 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898631670593, Press = 0.240274861584447 Setting up Verlet run ... Unit style : metal Current step : 357000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 357000 294.68054 -79963.594 0 -79811.27 -1702.5734 59668.489 358000 295.11076 -79960.228 0 -79807.682 -5616.7671 59683.327 Loop time of 11.9898 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.330 hours/ns, 83.404 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0354 | 0.0354 | 0.0354 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085961 | 0.085961 | 0.085961 | 0.0 | 0.72 Other | | 0.03078 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40375e+06 ave 1.40375e+06 max 1.40375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403752 Ave neighs/atom = 350.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899697144556, Press = 0.169724534106068 Setting up Verlet run ... Unit style : metal Current step : 358000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 358000 295.11076 -79960.228 0 -79807.682 -5616.7671 59683.327 359000 293.49122 -79961.028 0 -79809.319 -4286.5749 59678.403 Loop time of 12.0436 on 1 procs for 1000 steps with 4000 atoms Performance: 7.174 ns/day, 3.345 hours/ns, 83.031 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 | 11.891 | 11.891 | 11.891 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035553 | 0.035553 | 0.035553 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085928 | 0.085928 | 0.085928 | 0.0 | 0.71 Other | | 0.03084 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403879 Ave neighs/atom = 350.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895027827378, Press = 0.0783925154383507 Setting up Verlet run ... Unit style : metal Current step : 359000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 359000 293.49122 -79961.028 0 -79809.319 -4286.5749 59678.403 360000 292.94833 -79961.974 0 -79810.546 -1155.2583 59667.285 Loop time of 11.9817 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.461 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 | 11.83 | 11.83 | 11.83 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035351 | 0.035351 | 0.035351 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085667 | 0.085667 | 0.085667 | 0.0 | 0.71 Other | | 0.03058 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403969 Ave neighs/atom = 350.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89318324649, Press = 0.049774322480494 Setting up Verlet run ... Unit style : metal Current step : 360000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 360000 292.94833 -79961.974 0 -79810.546 -1155.2583 59667.285 361000 297.3834 -79962.011 0 -79808.29 -1580.0458 59668.865 Loop time of 11.9887 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.412 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 | 11.837 | 11.837 | 11.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035739 | 0.035739 | 0.035739 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085881 | 0.085881 | 0.085881 | 0.0 | 0.72 Other | | 0.0304 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403912 Ave neighs/atom = 350.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888882805484, Press = 0.0934590968717932 Setting up Verlet run ... Unit style : metal Current step : 361000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 361000 297.3834 -79962.011 0 -79808.29 -1580.0458 59668.865 362000 288.82186 -79958.92 0 -79809.625 -758.17618 59667.205 Loop time of 11.9927 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.331 hours/ns, 83.384 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 | 11.84 | 11.84 | 11.84 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035566 | 0.035566 | 0.035566 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.086087 | 0.086087 | 0.086087 | 0.0 | 0.72 Other | | 0.03066 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403840 Ave neighs/atom = 350.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888602088856, Press = 0.121297634894066 Setting up Verlet run ... Unit style : metal Current step : 362000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 362000 288.82186 -79958.92 0 -79809.625 -758.17618 59667.205 363000 294.65141 -79958.473 0 -79806.165 -4131.6143 59679.165 Loop time of 11.9871 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.423 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 | 11.835 | 11.835 | 11.835 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035543 | 0.035543 | 0.035543 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085953 | 0.085953 | 0.085953 | 0.0 | 0.72 Other | | 0.03058 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403925 Ave neighs/atom = 350.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888803076186, Press = 0.136501663452829 Setting up Verlet run ... Unit style : metal Current step : 363000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 363000 294.65141 -79958.473 0 -79806.165 -4131.6143 59679.165 364000 281.79146 -79959.178 0 -79813.517 -6893.3364 59687.875 Loop time of 12.0247 on 1 procs for 1000 steps with 4000 atoms Performance: 7.185 ns/day, 3.340 hours/ns, 83.162 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 | 11.871 | 11.871 | 11.871 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036057 | 0.036057 | 0.036057 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.08651 | 0.08651 | 0.08651 | 0.0 | 0.72 Other | | 0.03073 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403779 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888033336085, Press = 0.105749985724338 Setting up Verlet run ... Unit style : metal Current step : 364000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 364000 281.79146 -79959.178 0 -79813.517 -6893.3364 59687.875 365000 293.17265 -79959.099 0 -79807.555 -5102.1426 59682.108 Loop time of 11.9821 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.458 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 | 11.83 | 11.83 | 11.83 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035609 | 0.035609 | 0.035609 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085879 | 0.085879 | 0.085879 | 0.0 | 0.72 Other | | 0.03072 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403734 Ave neighs/atom = 350.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884803302188, Press = 0.0478064538391422 Setting up Verlet run ... Unit style : metal Current step : 365000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 365000 293.17265 -79959.099 0 -79807.555 -5102.1426 59682.108 366000 292.67776 -79961.234 0 -79809.945 -2547.5622 59672.328 Loop time of 11.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.466 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 | 11.829 | 11.829 | 11.829 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03554 | 0.03554 | 0.03554 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086009 | 0.086009 | 0.086009 | 0.0 | 0.72 Other | | 0.03061 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403781 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886347348407, Press = 0.0811515964630968 Setting up Verlet run ... Unit style : metal Current step : 366000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 366000 292.67776 -79961.234 0 -79809.945 -2547.5622 59672.328 367000 293.30446 -79958.904 0 -79807.292 -2712.7355 59674.013 Loop time of 11.9904 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.400 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 | 11.837 | 11.837 | 11.837 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035619 | 0.035619 | 0.035619 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.08612 | 0.08612 | 0.08612 | 0.0 | 0.72 Other | | 0.03124 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403939 Ave neighs/atom = 350.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886567017603, Press = 0.0939375424926599 Setting up Verlet run ... Unit style : metal Current step : 367000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 367000 293.30446 -79958.904 0 -79807.292 -2712.7355 59674.013 368000 292.08369 -79962.574 0 -79811.593 -327.79672 59664.093 Loop time of 12.0021 on 1 procs for 1000 steps with 4000 atoms Performance: 7.199 ns/day, 3.334 hours/ns, 83.319 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 | 11.849 | 11.849 | 11.849 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 0.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.086302 | 0.086302 | 0.086302 | 0.0 | 0.72 Other | | 0.03072 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403906 Ave neighs/atom = 350.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886734072125, Press = 0.0375165338588863 Setting up Verlet run ... Unit style : metal Current step : 368000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 368000 292.08369 -79962.574 0 -79811.593 -327.79672 59664.093 369000 297.43585 -79960.995 0 -79807.247 4669.1644 59648.016 Loop time of 11.9894 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.330 hours/ns, 83.407 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 | 11.837 | 11.837 | 11.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035636 | 0.035636 | 0.035636 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085819 | 0.085819 | 0.085819 | 0.0 | 0.72 Other | | 0.0308 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40376e+06 ave 1.40376e+06 max 1.40376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403756 Ave neighs/atom = 350.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886163493771, Press = 0.035915164348178 Setting up Verlet run ... Unit style : metal Current step : 369000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 369000 297.43585 -79960.995 0 -79807.247 4669.1644 59648.016 370000 293.42526 -79960.792 0 -79809.117 6553.6366 59641.599 Loop time of 11.9953 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.366 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 | 11.843 | 11.843 | 11.843 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035615 | 0.035615 | 0.035615 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086026 | 0.086026 | 0.086026 | 0.0 | 0.72 Other | | 0.03021 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403952 Ave neighs/atom = 350.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887099380792, Press = 0.135688420825187 Setting up Verlet run ... Unit style : metal Current step : 370000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 370000 293.42526 -79960.792 0 -79809.117 6553.6366 59641.599 371000 288.67172 -79956.002 0 -79806.784 4327.5014 59651.328 Loop time of 11.9885 on 1 procs for 1000 steps with 4000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.413 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 | 11.837 | 11.837 | 11.837 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035219 | 0.035219 | 0.035219 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085854 | 0.085854 | 0.085854 | 0.0 | 0.72 Other | | 0.03067 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403944 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893329695784, Press = 0.186910612077807 Setting up Verlet run ... Unit style : metal Current step : 371000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 371000 288.67172 -79956.002 0 -79806.784 4327.5014 59651.328 372000 294.34396 -79958.149 0 -79806 2978.7008 59655.091 Loop time of 11.998 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.347 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035691 | 0.035691 | 0.035691 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085853 | 0.085853 | 0.085853 | 0.0 | 0.72 Other | | 0.0308 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403872 Ave neighs/atom = 350.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894284470627, Press = 0.216931375392075 Setting up Verlet run ... Unit style : metal Current step : 372000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 372000 294.34396 -79958.149 0 -79806 2978.7008 59655.091 373000 294.391 -79964.97 0 -79812.796 1370.254 59657.235 Loop time of 12.0001 on 1 procs for 1000 steps with 4000 atoms Performance: 7.200 ns/day, 3.333 hours/ns, 83.332 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035627 | 0.035627 | 0.035627 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085765 | 0.085765 | 0.085765 | 0.0 | 0.71 Other | | 0.03058 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.404e+06 ave 1.404e+06 max 1.404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404003 Ave neighs/atom = 351.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894810628594, Press = 0.201589203791365 Setting up Verlet run ... Unit style : metal Current step : 373000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 373000 294.391 -79964.97 0 -79812.796 1370.254 59657.235 374000 294.79754 -79959.905 0 -79807.521 -246.55098 59665.189 Loop time of 11.9966 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.332 hours/ns, 83.357 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 | 11.845 | 11.845 | 11.845 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035215 | 0.035215 | 0.035215 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085833 | 0.085833 | 0.085833 | 0.0 | 0.72 Other | | 0.03067 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404038 Ave neighs/atom = 351.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89219339594, Press = 0.158471287836326 Setting up Verlet run ... Unit style : metal Current step : 374000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 374000 294.79754 -79959.905 0 -79807.521 -246.55098 59665.189 375000 286.03567 -79960.942 0 -79813.087 1892.8968 59657.164 Loop time of 11.9861 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.329 hours/ns, 83.430 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 | 11.835 | 11.835 | 11.835 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035334 | 0.035334 | 0.035334 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085804 | 0.085804 | 0.085804 | 0.0 | 0.72 Other | | 0.03036 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40363e+06 ave 1.40363e+06 max 1.40363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403628 Ave neighs/atom = 350.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889175930124, Press = 0.153578592026162 Setting up Verlet run ... Unit style : metal Current step : 375000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 375000 286.03567 -79960.942 0 -79813.087 1892.8968 59657.164 376000 291.46649 -79958.727 0 -79808.065 392.9039 59663.509 Loop time of 12.0058 on 1 procs for 1000 steps with 4000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.293 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 | 11.854 | 11.854 | 11.854 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035466 | 0.035466 | 0.035466 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.085615 | 0.085615 | 0.085615 | 0.0 | 0.71 Other | | 0.03049 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403867 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885554510714, Press = 0.181232850523462 Setting up Verlet run ... Unit style : metal Current step : 376000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 376000 291.46649 -79958.727 0 -79808.065 392.9039 59663.509 377000 292.03244 -79963.377 0 -79812.422 -3224.9545 59673.645 Loop time of 11.9927 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.331 hours/ns, 83.384 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 | 11.841 | 11.841 | 11.841 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035527 | 0.035527 | 0.035527 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085895 | 0.085895 | 0.085895 | 0.0 | 0.72 Other | | 0.03057 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403974 Ave neighs/atom = 350.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883958625761, Press = 0.17732746723029 Setting up Verlet run ... Unit style : metal Current step : 377000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 377000 292.03244 -79963.377 0 -79812.422 -3224.9545 59673.645 378000 294.57166 -79961.214 0 -79808.946 -5021.4141 59680.955 Loop time of 12.047 on 1 procs for 1000 steps with 4000 atoms Performance: 7.172 ns/day, 3.346 hours/ns, 83.008 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 | 11.895 | 11.895 | 11.895 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035589 | 0.035589 | 0.035589 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.085904 | 0.085904 | 0.085904 | 0.0 | 0.71 Other | | 0.03089 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40391e+06 ave 1.40391e+06 max 1.40391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403908 Ave neighs/atom = 350.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884532763431, Press = 0.0676259059157582 Setting up Verlet run ... Unit style : metal Current step : 378000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378000 294.57166 -79961.214 0 -79808.946 -5021.4141 59680.955 379000 299.14811 -79959.601 0 -79804.968 -2451.0635 59673.066 Loop time of 11.9908 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.397 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035813 | 0.035813 | 0.035813 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086043 | 0.086043 | 0.086043 | 0.0 | 0.72 Other | | 0.03054 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40381e+06 ave 1.40381e+06 max 1.40381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403814 Ave neighs/atom = 350.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883909766929, Press = -0.000749917624528723 Setting up Verlet run ... Unit style : metal Current step : 379000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 379000 299.14811 -79959.601 0 -79804.968 -2451.0635 59673.066 380000 290.92504 -79959.903 0 -79809.521 335.77061 59663.172 Loop time of 11.9846 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.441 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 | 11.833 | 11.833 | 11.833 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035442 | 0.035442 | 0.035442 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085742 | 0.085742 | 0.085742 | 0.0 | 0.72 Other | | 0.03074 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4035e+06 ave 1.4035e+06 max 1.4035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403497 Ave neighs/atom = 350.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885660284357, Press = 0.0905516744658184 Setting up Verlet run ... Unit style : metal Current step : 380000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 380000 290.92504 -79959.903 0 -79809.521 335.77061 59663.172 381000 296.00181 -79962.027 0 -79809.02 810.92112 59660.615 Loop time of 11.9864 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.428 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 | 11.834 | 11.834 | 11.834 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035374 | 0.035374 | 0.035374 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086098 | 0.086098 | 0.086098 | 0.0 | 0.72 Other | | 0.0304 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403941 Ave neighs/atom = 350.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887407115227, Press = 0.153317855880364 Setting up Verlet run ... Unit style : metal Current step : 381000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 381000 296.00181 -79962.027 0 -79809.02 810.92112 59660.615 382000 290.30364 -79958.355 0 -79808.293 1799.36 59658.929 Loop time of 12.0047 on 1 procs for 1000 steps with 4000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.301 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 | 11.853 | 11.853 | 11.853 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035425 | 0.035425 | 0.035425 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085817 | 0.085817 | 0.085817 | 0.0 | 0.71 Other | | 0.03049 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403776 Ave neighs/atom = 350.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885742795333, Press = 0.173606696653779 Setting up Verlet run ... Unit style : metal Current step : 382000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 382000 290.30364 -79958.355 0 -79808.293 1799.36 59658.929 383000 296.37048 -79964.903 0 -79811.706 -3318.0458 59673.335 Loop time of 11.9959 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.332 hours/ns, 83.362 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 | 11.844 | 11.844 | 11.844 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035626 | 0.035626 | 0.035626 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.086076 | 0.086076 | 0.086076 | 0.0 | 0.72 Other | | 0.0303 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403976 Ave neighs/atom = 350.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886141907491, Press = 0.138742080815503 Setting up Verlet run ... Unit style : metal Current step : 383000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 383000 296.37048 -79964.903 0 -79811.706 -3318.0458 59673.335 384000 293.06095 -79959.925 0 -79808.438 -7098.028 59688.614 Loop time of 12.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 7.200 ns/day, 3.333 hours/ns, 83.331 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.849 | 11.849 | 11.849 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035338 | 0.035338 | 0.035338 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085764 | 0.085764 | 0.085764 | 0.0 | 0.71 Other | | 0.03052 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403877 Ave neighs/atom = 350.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88137979791, Press = 0.0771828097581311 Setting up Verlet run ... Unit style : metal Current step : 384000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 384000 293.06095 -79959.925 0 -79808.438 -7098.028 59688.614 385000 287.66921 -79960.957 0 -79812.258 -8566.2249 59692.838 Loop time of 11.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.332 hours/ns, 83.374 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 | 11.843 | 11.843 | 11.843 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035507 | 0.035507 | 0.035507 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085837 | 0.085837 | 0.085837 | 0.0 | 0.72 Other | | 0.03018 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403966 Ave neighs/atom = 350.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880687293623, Press = -0.00484649893682584 Setting up Verlet run ... Unit style : metal Current step : 385000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 385000 287.66921 -79960.957 0 -79812.258 -8566.2249 59692.838 386000 290.94595 -79958.537 0 -79808.143 -1067.7998 59668.509 Loop time of 11.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.346 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 | 11.847 | 11.847 | 11.847 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085617 | 0.085617 | 0.085617 | 0.0 | 0.71 Other | | 0.03067 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4037e+06 ave 1.4037e+06 max 1.4037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403703 Ave neighs/atom = 350.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884193733451, Press = 0.0530361145225055 Setting up Verlet run ... Unit style : metal Current step : 386000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 386000 290.94595 -79958.537 0 -79808.143 -1067.7998 59668.509 387000 295.70094 -79956.084 0 -79803.232 366.46461 59665.004 Loop time of 11.994 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.332 hours/ns, 83.375 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 | 11.842 | 11.842 | 11.842 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035449 | 0.035449 | 0.035449 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085776 | 0.085776 | 0.085776 | 0.0 | 0.72 Other | | 0.03065 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403977 Ave neighs/atom = 350.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887238471504, Press = 0.0555742458498591 Setting up Verlet run ... Unit style : metal Current step : 387000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 387000 295.70094 -79956.084 0 -79803.232 366.46461 59665.004 388000 292.0584 -79962.75 0 -79811.781 1963.6441 59656.163 Loop time of 11.9939 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.332 hours/ns, 83.376 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 | 11.842 | 11.842 | 11.842 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035395 | 0.035395 | 0.035395 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085654 | 0.085654 | 0.085654 | 0.0 | 0.71 Other | | 0.0305 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403849 Ave neighs/atom = 350.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891880397858, Press = 0.0333715994214268 Setting up Verlet run ... Unit style : metal Current step : 388000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 388000 292.0584 -79962.75 0 -79811.781 1963.6441 59656.163 389000 297.45323 -79961.795 0 -79808.038 3372.5026 59651.991 Loop time of 11.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.341 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 | 11.847 | 11.847 | 11.847 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035594 | 0.035594 | 0.035594 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085971 | 0.085971 | 0.085971 | 0.0 | 0.72 Other | | 0.03049 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403869 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892007394072, Press = 0.0957441799453752 Setting up Verlet run ... Unit style : metal Current step : 389000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 389000 297.45323 -79961.795 0 -79808.038 3372.5026 59651.991 390000 292.88993 -79962.566 0 -79811.168 1769.0791 59657.062 Loop time of 11.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.349 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035438 | 0.035438 | 0.035438 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085933 | 0.085933 | 0.085933 | 0.0 | 0.72 Other | | 0.03052 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403877 Ave neighs/atom = 350.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886923156261, Press = 0.133787136530988 Setting up Verlet run ... Unit style : metal Current step : 390000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 390000 292.88993 -79962.566 0 -79811.168 1769.0791 59657.062 391000 292.58064 -79960.666 0 -79809.428 258.10685 59663.11 Loop time of 11.9865 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.427 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 | 11.835 | 11.835 | 11.835 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03552 | 0.03552 | 0.03552 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085873 | 0.085873 | 0.085873 | 0.0 | 0.72 Other | | 0.03042 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40398e+06 ave 1.40398e+06 max 1.40398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403980 Ave neighs/atom = 350.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886132111813, Press = 0.143230521896335 Setting up Verlet run ... Unit style : metal Current step : 391000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 391000 292.58064 -79960.666 0 -79809.428 258.10685 59663.11 392000 296.15633 -79961.169 0 -79808.082 -496.10618 59665.543 Loop time of 11.9913 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.394 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 | 11.839 | 11.839 | 11.839 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035478 | 0.035478 | 0.035478 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085958 | 0.085958 | 0.085958 | 0.0 | 0.72 Other | | 0.03046 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40399e+06 ave 1.40399e+06 max 1.40399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403992 Ave neighs/atom = 350.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881588235255, Press = 0.12192074521677 Setting up Verlet run ... Unit style : metal Current step : 392000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 392000 296.15633 -79961.169 0 -79808.082 -496.10618 59665.543 393000 296.59811 -79958.728 0 -79805.413 -1053.9372 59668.606 Loop time of 12.0012 on 1 procs for 1000 steps with 4000 atoms Performance: 7.199 ns/day, 3.334 hours/ns, 83.325 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 | 11.849 | 11.849 | 11.849 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035601 | 0.035601 | 0.035601 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086012 | 0.086012 | 0.086012 | 0.0 | 0.72 Other | | 0.03054 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403929 Ave neighs/atom = 350.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883519856481, Press = 0.115535193886771 Setting up Verlet run ... Unit style : metal Current step : 393000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 393000 296.59811 -79958.728 0 -79805.413 -1053.9372 59668.606 394000 296.27952 -79960.958 0 -79807.808 -1966.7315 59670.672 Loop time of 11.9851 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.437 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 | 11.833 | 11.833 | 11.833 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035493 | 0.035493 | 0.035493 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086062 | 0.086062 | 0.086062 | 0.0 | 0.72 Other | | 0.03045 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404037 Ave neighs/atom = 351.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88491461131, Press = 0.0798300260859328 Setting up Verlet run ... Unit style : metal Current step : 394000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 394000 296.27952 -79960.958 0 -79807.808 -1966.7315 59670.672 395000 296.13924 -79961.149 0 -79808.072 -1947.7049 59670.434 Loop time of 11.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.332 hours/ns, 83.374 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 | 11.842 | 11.842 | 11.842 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085683 | 0.085683 | 0.085683 | 0.0 | 0.71 Other | | 0.03059 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40384e+06 ave 1.40384e+06 max 1.40384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403839 Ave neighs/atom = 350.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891558214905, Press = 0.0203942805842128 Setting up Verlet run ... Unit style : metal Current step : 395000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 395000 296.13924 -79961.149 0 -79808.072 -1947.7049 59670.434 396000 296.63168 -79960.723 0 -79807.391 2013.5456 59657.186 Loop time of 11.9871 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.330 hours/ns, 83.423 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 | 11.835 | 11.835 | 11.835 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035552 | 0.035552 | 0.035552 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085622 | 0.085622 | 0.085622 | 0.0 | 0.71 Other | | 0.03046 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403944 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892059552334, Press = -0.0136813353167823 Setting up Verlet run ... Unit style : metal Current step : 396000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 396000 296.63168 -79960.723 0 -79807.391 2013.5456 59657.186 397000 296.74809 -79964.05 0 -79810.658 3334.9932 59651.001 Loop time of 11.9669 on 1 procs for 1000 steps with 4000 atoms Performance: 7.220 ns/day, 3.324 hours/ns, 83.564 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 | 11.815 | 11.815 | 11.815 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035301 | 0.035301 | 0.035301 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085894 | 0.085894 | 0.085894 | 0.0 | 0.72 Other | | 0.03087 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40381e+06 ave 1.40381e+06 max 1.40381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403813 Ave neighs/atom = 350.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898123894804, Press = 0.0477620876389216 Setting up Verlet run ... Unit style : metal Current step : 397000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 397000 296.74809 -79964.05 0 -79810.658 3334.9932 59651.001 398000 296.4701 -79960.116 0 -79806.867 2707.7935 59655.044 Loop time of 11.9917 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.391 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 | 11.84 | 11.84 | 11.84 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035595 | 0.035595 | 0.035595 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085973 | 0.085973 | 0.085973 | 0.0 | 0.72 Other | | 0.03037 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40402e+06 ave 1.40402e+06 max 1.40402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404022 Ave neighs/atom = 351.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899294442209, Press = 0.100665567047688 Setting up Verlet run ... Unit style : metal Current step : 398000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 398000 296.4701 -79960.116 0 -79806.867 2707.7935 59655.044 399000 286.87514 -79962.641 0 -79814.352 707.30342 59660.356 Loop time of 11.9946 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.371 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035839 | 0.035839 | 0.035839 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086071 | 0.086071 | 0.086071 | 0.0 | 0.72 Other | | 0.03085 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403919 Ave neighs/atom = 350.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897688516484, Press = 0.102446666939925 Setting up Verlet run ... Unit style : metal Current step : 399000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 399000 286.87514 -79962.641 0 -79814.352 707.30342 59660.356 400000 295.24201 -79959.979 0 -79807.366 2516.4144 59655.801 Loop time of 11.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.349 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086046 | 0.086046 | 0.086046 | 0.0 | 0.72 Other | | 0.0305 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403787 Ave neighs/atom = 350.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8951752057, Press = 0.0500041914075012 Setting up Verlet run ... Unit style : metal Current step : 400000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 400000 295.24201 -79959.979 0 -79807.366 2516.4144 59655.801 401000 291.5282 -79960.917 0 -79810.223 10730.701 59627.265 Loop time of 11.9946 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.371 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.843 | 11.843 | 11.843 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035437 | 0.035437 | 0.035437 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085636 | 0.085636 | 0.085636 | 0.0 | 0.71 Other | | 0.03089 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40378e+06 ave 1.40378e+06 max 1.40378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403778 Ave neighs/atom = 350.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89270535854, Press = 0.165112377143541 Setting up Verlet run ... Unit style : metal Current step : 401000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 401000 291.5282 -79960.917 0 -79810.223 10730.701 59627.265 402000 293.6612 -79958.444 0 -79806.648 4415.0608 59650.025 Loop time of 11.9816 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.461 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 | 11.829 | 11.829 | 11.829 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035834 | 0.035834 | 0.035834 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.08592 | 0.08592 | 0.08592 | 0.0 | 0.72 Other | | 0.03067 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40385e+06 ave 1.40385e+06 max 1.40385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403849 Ave neighs/atom = 350.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890066063522, Press = 0.164369998121863 Setting up Verlet run ... Unit style : metal Current step : 402000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 402000 293.6612 -79958.444 0 -79806.648 4415.0608 59650.025 403000 291.35595 -79960.49 0 -79809.885 4643.7474 59648.182 Loop time of 11.99 on 1 procs for 1000 steps with 4000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.403 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 | 11.838 | 11.838 | 11.838 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035441 | 0.035441 | 0.035441 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085762 | 0.085762 | 0.085762 | 0.0 | 0.72 Other | | 0.03086 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4038e+06 ave 1.4038e+06 max 1.4038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403797 Ave neighs/atom = 350.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.890421285993, Press = 0.124214500416563 Setting up Verlet run ... Unit style : metal Current step : 403000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 403000 291.35595 -79960.49 0 -79809.885 4643.7474 59648.182 404000 294.71345 -79960.175 0 -79807.835 4723.5326 59648.198 Loop time of 11.995 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.368 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 | 11.843 | 11.843 | 11.843 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035471 | 0.035471 | 0.035471 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085882 | 0.085882 | 0.085882 | 0.0 | 0.72 Other | | 0.03088 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403954 Ave neighs/atom = 350.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89111001322, Press = 0.142557805638001 Setting up Verlet run ... Unit style : metal Current step : 404000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 404000 294.71345 -79960.175 0 -79807.835 4723.5326 59648.198 405000 290.4279 -79958.623 0 -79808.497 1397.0894 59660.105 Loop time of 11.9776 on 1 procs for 1000 steps with 4000 atoms Performance: 7.213 ns/day, 3.327 hours/ns, 83.489 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 | 11.825 | 11.825 | 11.825 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03544 | 0.03544 | 0.03544 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085906 | 0.085906 | 0.085906 | 0.0 | 0.72 Other | | 0.0309 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40404e+06 ave 1.40404e+06 max 1.40404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1404045 Ave neighs/atom = 351.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896975534957, Press = 0.147330647128021 Setting up Verlet run ... Unit style : metal Current step : 405000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 405000 290.4279 -79958.623 0 -79808.497 1397.0894 59660.105 406000 294.0175 -79959.096 0 -79807.116 -1242.5077 59668.963 Loop time of 11.9859 on 1 procs for 1000 steps with 4000 atoms Performance: 7.208 ns/day, 3.329 hours/ns, 83.432 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 | 11.834 | 11.834 | 11.834 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035719 | 0.035719 | 0.035719 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085919 | 0.085919 | 0.085919 | 0.0 | 0.72 Other | | 0.03057 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403772 Ave neighs/atom = 350.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897662254168, Press = 0.124103916905924 Setting up Verlet run ... Unit style : metal Current step : 406000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 406000 294.0175 -79959.096 0 -79807.116 -1242.5077 59668.963 407000 287.6605 -79958.191 0 -79809.496 643.73163 59662.853 Loop time of 12.0356 on 1 procs for 1000 steps with 4000 atoms Performance: 7.179 ns/day, 3.343 hours/ns, 83.087 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 | 11.884 | 11.884 | 11.884 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035523 | 0.035523 | 0.035523 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085812 | 0.085812 | 0.085812 | 0.0 | 0.71 Other | | 0.03066 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403727 Ave neighs/atom = 350.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898754457789, Press = 0.137451090201682 Setting up Verlet run ... Unit style : metal Current step : 407000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 407000 287.6605 -79958.191 0 -79809.496 643.73163 59662.853 408000 296.33763 -79954.798 0 -79801.618 795.10513 59664.189 Loop time of 11.9845 on 1 procs for 1000 steps with 4000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.441 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 | 11.832 | 11.832 | 11.832 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035544 | 0.035544 | 0.035544 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086284 | 0.086284 | 0.086284 | 0.0 | 0.72 Other | | 0.03087 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40381e+06 ave 1.40381e+06 max 1.40381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403809 Ave neighs/atom = 350.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901901349958, Press = 0.125316840360946 Setting up Verlet run ... Unit style : metal Current step : 408000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 408000 296.33763 -79954.798 0 -79801.618 795.10513 59664.189 409000 292.48907 -79959.947 0 -79808.756 -4867.4141 59680.97 Loop time of 11.9981 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.346 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035327 | 0.035327 | 0.035327 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086046 | 0.086046 | 0.086046 | 0.0 | 0.72 Other | | 0.03033 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40393e+06 ave 1.40393e+06 max 1.40393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403934 Ave neighs/atom = 350.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908966856716, Press = 0.0442367788450306 Setting up Verlet run ... Unit style : metal Current step : 409000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 409000 292.48907 -79959.947 0 -79808.756 -4867.4141 59680.97 410000 294.53456 -79957.774 0 -79805.526 -4874.3953 59682.039 Loop time of 11.998 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.347 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035619 | 0.035619 | 0.035619 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085983 | 0.085983 | 0.085983 | 0.0 | 0.72 Other | | 0.03042 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403868 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909340812731, Press = -0.000235956931018895 Setting up Verlet run ... Unit style : metal Current step : 410000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 410000 294.53456 -79957.774 0 -79805.526 -4874.3953 59682.039 411000 290.37838 -79959.764 0 -79809.664 -2283.0599 59672.176 Loop time of 11.9703 on 1 procs for 1000 steps with 4000 atoms Performance: 7.218 ns/day, 3.325 hours/ns, 83.540 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 | 11.818 | 11.818 | 11.818 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035431 | 0.035431 | 0.035431 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085846 | 0.085846 | 0.085846 | 0.0 | 0.72 Other | | 0.03073 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40359e+06 ave 1.40359e+06 max 1.40359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403587 Ave neighs/atom = 350.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91173377011, Press = 0.0250184292217181 Setting up Verlet run ... Unit style : metal Current step : 411000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 411000 290.37838 -79959.764 0 -79809.664 -2283.0599 59672.176 412000 293.52064 -79958.062 0 -79806.338 1985.139 59658.533 Loop time of 11.9767 on 1 procs for 1000 steps with 4000 atoms Performance: 7.214 ns/day, 3.327 hours/ns, 83.495 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 | 11.825 | 11.825 | 11.825 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035561 | 0.035561 | 0.035561 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085979 | 0.085979 | 0.085979 | 0.0 | 0.72 Other | | 0.03053 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40366e+06 ave 1.40366e+06 max 1.40366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403664 Ave neighs/atom = 350.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917135353992, Press = 0.0372362804355815 Setting up Verlet run ... Unit style : metal Current step : 412000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 412000 293.52064 -79958.062 0 -79806.338 1985.139 59658.533 413000 287.34301 -79959.269 0 -79810.738 7065.1857 59640.448 Loop time of 11.979 on 1 procs for 1000 steps with 4000 atoms Performance: 7.213 ns/day, 3.328 hours/ns, 83.479 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 | 11.827 | 11.827 | 11.827 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.086094 | 0.086094 | 0.086094 | 0.0 | 0.72 Other | | 0.03034 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403733 Ave neighs/atom = 350.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921102150763, Press = 0.10556630427604 Setting up Verlet run ... Unit style : metal Current step : 413000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 413000 287.34301 -79959.269 0 -79810.738 7065.1857 59640.448 414000 297.0506 -79960.838 0 -79807.289 6748.8245 59641.029 Loop time of 12.0262 on 1 procs for 1000 steps with 4000 atoms Performance: 7.184 ns/day, 3.341 hours/ns, 83.152 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 | 11.874 | 11.874 | 11.874 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035511 | 0.035511 | 0.035511 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086124 | 0.086124 | 0.086124 | 0.0 | 0.72 Other | | 0.03068 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40375e+06 ave 1.40375e+06 max 1.40375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403746 Ave neighs/atom = 350.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924145421814, Press = 0.177936598125937 Setting up Verlet run ... Unit style : metal Current step : 414000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 414000 297.0506 -79960.838 0 -79807.289 6748.8245 59641.029 415000 292.73077 -79961.21 0 -79809.894 -696.81768 59666.128 Loop time of 11.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.332 hours/ns, 83.374 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 | 11.842 | 11.842 | 11.842 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035475 | 0.035475 | 0.035475 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.086044 | 0.086044 | 0.086044 | 0.0 | 0.72 Other | | 0.03066 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403732 Ave neighs/atom = 350.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924337459522, Press = 0.166952339722978 Setting up Verlet run ... Unit style : metal Current step : 415000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 415000 292.73077 -79961.21 0 -79809.894 -696.81768 59666.128 416000 296.29916 -79962.799 0 -79809.639 -1899.1883 59669.498 Loop time of 11.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.346 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035594 | 0.035594 | 0.035594 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.08585 | 0.08585 | 0.08585 | 0.0 | 0.72 Other | | 0.03066 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403950 Ave neighs/atom = 350.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924642769773, Press = 0.131635361233888 Setting up Verlet run ... Unit style : metal Current step : 416000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 416000 296.29916 -79962.799 0 -79809.639 -1899.1883 59669.498 417000 294.23799 -79959.404 0 -79807.309 -1450.2057 59669.492 Loop time of 11.9981 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.346 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035311 | 0.035311 | 0.035311 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085903 | 0.085903 | 0.085903 | 0.0 | 0.72 Other | | 0.03045 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40387e+06 ave 1.40387e+06 max 1.40387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403867 Ave neighs/atom = 350.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920735541887, Press = 0.140346010257112 Setting up Verlet run ... Unit style : metal Current step : 417000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 417000 294.23799 -79959.404 0 -79807.309 -1450.2057 59669.492 418000 291.86636 -79961.378 0 -79810.509 -4982.1369 59680.631 Loop time of 11.982 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.458 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 | 11.83 | 11.83 | 11.83 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035606 | 0.035606 | 0.035606 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085911 | 0.085911 | 0.085911 | 0.0 | 0.72 Other | | 0.0306 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403792 Ave neighs/atom = 350.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92198640741, Press = 0.0900921992135285 Setting up Verlet run ... Unit style : metal Current step : 418000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 418000 291.86636 -79961.378 0 -79810.509 -4982.1369 59680.631 419000 295.45245 -79961.185 0 -79808.462 -10445.579 59699.384 Loop time of 11.981 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.465 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 | 11.829 | 11.829 | 11.829 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035389 | 0.035389 | 0.035389 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.0858 | 0.0858 | 0.0858 | 0.0 | 0.72 Other | | 0.03072 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40359e+06 ave 1.40359e+06 max 1.40359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403594 Ave neighs/atom = 350.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927588084549, Press = -0.0164758126403885 Setting up Verlet run ... Unit style : metal Current step : 419000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 419000 295.45245 -79961.185 0 -79808.462 -10445.579 59699.384 420000 296.00685 -79958.235 0 -79805.225 -3777.657 59678.128 Loop time of 11.9925 on 1 procs for 1000 steps with 4000 atoms Performance: 7.205 ns/day, 3.331 hours/ns, 83.386 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 | 11.84 | 11.84 | 11.84 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035986 | 0.035986 | 0.035986 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085843 | 0.085843 | 0.085843 | 0.0 | 0.72 Other | | 0.03022 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40369e+06 ave 1.40369e+06 max 1.40369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403686 Ave neighs/atom = 350.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929436023307, Press = -0.00601160732055803 Setting up Verlet run ... Unit style : metal Current step : 420000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 420000 296.00685 -79958.235 0 -79805.225 -3777.657 59678.128 421000 293.37306 -79962.102 0 -79810.454 1566.9446 59657.993 Loop time of 11.9949 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.369 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 | 11.843 | 11.843 | 11.843 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035564 | 0.035564 | 0.035564 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085916 | 0.085916 | 0.085916 | 0.0 | 0.72 Other | | 0.03063 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403726 Ave neighs/atom = 350.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935418694874, Press = 0.0646190192522989 Setting up Verlet run ... Unit style : metal Current step : 421000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 421000 293.37306 -79962.102 0 -79810.454 1566.9446 59657.993 422000 294.57554 -79958.975 0 -79806.705 3502.9618 59652.871 Loop time of 12.0336 on 1 procs for 1000 steps with 4000 atoms Performance: 7.180 ns/day, 3.343 hours/ns, 83.101 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 | 11.881 | 11.881 | 11.881 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086535 | 0.086535 | 0.086535 | 0.0 | 0.72 Other | | 0.03039 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403830 Ave neighs/atom = 350.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935970498536, Press = 0.0994898181612152 Setting up Verlet run ... Unit style : metal Current step : 422000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 422000 294.57554 -79958.975 0 -79806.705 3502.9618 59652.871 423000 289.78016 -79964.095 0 -79814.304 856.09715 59659.32 Loop time of 12.0197 on 1 procs for 1000 steps with 4000 atoms Performance: 7.188 ns/day, 3.339 hours/ns, 83.197 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 | 11.867 | 11.867 | 11.867 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035518 | 0.035518 | 0.035518 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086187 | 0.086187 | 0.086187 | 0.0 | 0.72 Other | | 0.03081 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40366e+06 ave 1.40366e+06 max 1.40366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403664 Ave neighs/atom = 350.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93399652135, Press = 0.091867761641712 Setting up Verlet run ... Unit style : metal Current step : 423000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 423000 289.78016 -79964.095 0 -79814.304 856.09715 59659.32 424000 294.85829 -79958.498 0 -79806.083 -616.43606 59667.094 Loop time of 11.9994 on 1 procs for 1000 steps with 4000 atoms Performance: 7.200 ns/day, 3.333 hours/ns, 83.338 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035393 | 0.035393 | 0.035393 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085671 | 0.085671 | 0.085671 | 0.0 | 0.71 Other | | 0.03079 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40388e+06 ave 1.40388e+06 max 1.40388e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403879 Ave neighs/atom = 350.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932281073905, Press = 0.120851250802886 Setting up Verlet run ... Unit style : metal Current step : 424000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 424000 294.85829 -79958.498 0 -79806.083 -616.43606 59667.094 425000 288.78448 -79961.352 0 -79812.076 -3362.7215 59675.021 Loop time of 11.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.343 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035417 | 0.035417 | 0.035417 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086606 | 0.086606 | 0.086606 | 0.0 | 0.72 Other | | 0.03066 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40379e+06 ave 1.40379e+06 max 1.40379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403794 Ave neighs/atom = 350.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933586973688, Press = 0.171469104997297 Setting up Verlet run ... Unit style : metal Current step : 425000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 425000 288.78448 -79961.352 0 -79812.076 -3362.7215 59675.021 426000 298.29236 -79960.207 0 -79806.016 -4866.853 59680.987 Loop time of 11.9937 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.332 hours/ns, 83.377 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035377 | 0.035377 | 0.035377 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085716 | 0.085716 | 0.085716 | 0.0 | 0.71 Other | | 0.03037 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40356e+06 ave 1.40356e+06 max 1.40356e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403560 Ave neighs/atom = 350.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932726961607, Press = 0.126350142589931 Setting up Verlet run ... Unit style : metal Current step : 426000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 426000 298.29236 -79960.207 0 -79806.016 -4866.853 59680.987 427000 297.50255 -79959.318 0 -79805.536 -2471.7257 59673.206 Loop time of 11.9927 on 1 procs for 1000 steps with 4000 atoms Performance: 7.204 ns/day, 3.331 hours/ns, 83.384 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 | 11.841 | 11.841 | 11.841 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0355 | 0.0355 | 0.0355 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085824 | 0.085824 | 0.085824 | 0.0 | 0.72 Other | | 0.03071 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403832 Ave neighs/atom = 350.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934136895882, Press = 0.0541712095844473 Setting up Verlet run ... Unit style : metal Current step : 427000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 427000 297.50255 -79959.318 0 -79805.536 -2471.7257 59673.206 428000 292.07273 -79957.96 0 -79806.985 -518.11791 59667.041 Loop time of 12.0741 on 1 procs for 1000 steps with 4000 atoms Performance: 7.156 ns/day, 3.354 hours/ns, 82.822 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 | 11.922 | 11.922 | 11.922 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035729 | 0.035729 | 0.035729 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086094 | 0.086094 | 0.086094 | 0.0 | 0.71 Other | | 0.03054 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40383e+06 ave 1.40383e+06 max 1.40383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403828 Ave neighs/atom = 350.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937100965848, Press = 0.038532338184075 Setting up Verlet run ... Unit style : metal Current step : 428000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 428000 292.07273 -79957.96 0 -79806.985 -518.11791 59667.041 429000 287.31772 -79961.74 0 -79813.222 -89.634128 59663.545 Loop time of 11.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.339 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 | 11.847 | 11.847 | 11.847 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035683 | 0.035683 | 0.035683 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086146 | 0.086146 | 0.086146 | 0.0 | 0.72 Other | | 0.03072 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40394e+06 ave 1.40394e+06 max 1.40394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403937 Ave neighs/atom = 350.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934245088209, Press = 0.0194347684400527 Setting up Verlet run ... Unit style : metal Current step : 429000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 429000 287.31772 -79961.74 0 -79813.222 -89.634128 59663.545 430000 289.68831 -79961.455 0 -79811.712 1375.1959 59658.76 Loop time of 11.9971 on 1 procs for 1000 steps with 4000 atoms Performance: 7.202 ns/day, 3.333 hours/ns, 83.354 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 | 11.845 | 11.845 | 11.845 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035456 | 0.035456 | 0.035456 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.085931 | 0.085931 | 0.085931 | 0.0 | 0.72 Other | | 0.0305 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40392e+06 ave 1.40392e+06 max 1.40392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403918 Ave neighs/atom = 350.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933252752109, Press = -0.00542602102132341 Setting up Verlet run ... Unit style : metal Current step : 430000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 430000 289.68831 -79961.455 0 -79811.712 1375.1959 59658.76 431000 298.97749 -79959.266 0 -79804.721 4977.2863 59647.856 Loop time of 11.9999 on 1 procs for 1000 steps with 4000 atoms Performance: 7.200 ns/day, 3.333 hours/ns, 83.334 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035362 | 0.035362 | 0.035362 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.08586 | 0.08586 | 0.08586 | 0.0 | 0.72 Other | | 0.03044 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40395e+06 ave 1.40395e+06 max 1.40395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403946 Ave neighs/atom = 350.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934372011383, Press = 0.0600082225019932 Setting up Verlet run ... Unit style : metal Current step : 431000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 431000 298.97749 -79959.266 0 -79804.721 4977.2863 59647.856 432000 292.47666 -79961.085 0 -79809.901 5374.081 59645.499 Loop time of 12.0766 on 1 procs for 1000 steps with 4000 atoms Performance: 7.154 ns/day, 3.355 hours/ns, 82.805 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 | 11.925 | 11.925 | 11.925 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035337 | 0.035337 | 0.035337 | 0.0 | 0.29 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.086038 | 0.086038 | 0.086038 | 0.0 | 0.71 Other | | 0.03068 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.4037e+06 ave 1.4037e+06 max 1.4037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403701 Ave neighs/atom = 350.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938910395891, Press = 0.134516531057433 Setting up Verlet run ... Unit style : metal Current step : 432000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 432000 292.47666 -79961.085 0 -79809.901 5374.081 59645.499 433000 294.52057 -79959.376 0 -79807.135 621.85362 59662.529 Loop time of 11.9942 on 1 procs for 1000 steps with 4000 atoms Performance: 7.203 ns/day, 3.332 hours/ns, 83.374 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 | 11.842 | 11.842 | 11.842 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035532 | 0.035532 | 0.035532 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085875 | 0.085875 | 0.085875 | 0.0 | 0.72 Other | | 0.03086 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40397e+06 ave 1.40397e+06 max 1.40397e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403967 Ave neighs/atom = 350.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941527270999, Press = 0.123402549207312 Setting up Verlet run ... Unit style : metal Current step : 433000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 433000 294.52057 -79959.376 0 -79807.135 621.85362 59662.529 434000 290.7265 -79959.893 0 -79809.613 -1191.7297 59668.353 Loop time of 11.9982 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.346 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 | 11.846 | 11.846 | 11.846 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035373 | 0.035373 | 0.035373 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.085881 | 0.085881 | 0.085881 | 0.0 | 0.72 Other | | 0.03067 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40382e+06 ave 1.40382e+06 max 1.40382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403825 Ave neighs/atom = 350.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940869123672, Press = 0.133800173444279 Setting up Verlet run ... Unit style : metal Current step : 434000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 434000 290.7265 -79959.893 0 -79809.613 -1191.7297 59668.353 435000 291.1531 -79960.373 0 -79809.873 -3754.4506 59676.875 Loop time of 11.9781 on 1 procs for 1000 steps with 4000 atoms Performance: 7.213 ns/day, 3.327 hours/ns, 83.486 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035578 | 0.035578 | 0.035578 | 0.0 | 0.30 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.085935 | 0.085935 | 0.085935 | 0.0 | 0.72 Other | | 0.03099 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403768 Ave neighs/atom = 350.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941660262133, Press = 0.168906440856541 Setting up Verlet run ... Unit style : metal Current step : 435000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 435000 291.1531 -79960.373 0 -79809.873 -3754.4506 59676.875 436000 294.28273 -79956.721 0 -79804.603 -6953.8357 59689.586 Loop time of 12.0051 on 1 procs for 1000 steps with 4000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.298 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.853 | 11.853 | 11.853 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035573 | 0.035573 | 0.035573 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.086218 | 0.086218 | 0.086218 | 0.0 | 0.72 Other | | 0.03037 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40373e+06 ave 1.40373e+06 max 1.40373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403732 Ave neighs/atom = 350.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94345982271, Press = 0.113419690336574 Setting up Verlet run ... Unit style : metal Current step : 436000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 436000 294.28273 -79956.721 0 -79804.603 -6953.8357 59689.586 437000 293.05736 -79961.53 0 -79810.045 -1134.0616 59667.329 Loop time of 12.0396 on 1 procs for 1000 steps with 4000 atoms Performance: 7.176 ns/day, 3.344 hours/ns, 83.059 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 | 11.888 | 11.888 | 11.888 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035575 | 0.035575 | 0.035575 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085861 | 0.085861 | 0.085861 | 0.0 | 0.71 Other | | 0.03055 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40386e+06 ave 1.40386e+06 max 1.40386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403857 Ave neighs/atom = 350.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946333960548, Press = 0.0791723303166745 Setting up Verlet run ... Unit style : metal Current step : 437000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 437000 293.05736 -79961.53 0 -79810.045 -1134.0616 59667.329 438000 301.14076 -79960.308 0 -79804.645 -130.19415 59664.796 Loop time of 11.9823 on 1 procs for 1000 steps with 4000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.457 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 | 11.83 | 11.83 | 11.83 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.30 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.085769 | 0.085769 | 0.085769 | 0.0 | 0.72 Other | | 0.0307 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40396e+06 ave 1.40396e+06 max 1.40396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403963 Ave neighs/atom = 350.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949634571221, Press = 0.0524535130567783 Setting up Verlet run ... Unit style : metal Current step : 438000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 438000 301.14076 -79960.308 0 -79804.645 -130.19415 59664.796 439000 290.24059 -79960.485 0 -79810.457 1185.7943 59659.926 Loop time of 11.9842 on 1 procs for 1000 steps with 4000 atoms Performance: 7.210 ns/day, 3.329 hours/ns, 83.443 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 | 11.832 | 11.832 | 11.832 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035469 | 0.035469 | 0.035469 | 0.0 | 0.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.085802 | 0.085802 | 0.085802 | 0.0 | 0.72 Other | | 0.0305 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.40377e+06 ave 1.40377e+06 max 1.40377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403774 Ave neighs/atom = 350.943 Neighbor list builds = 0 Dangerous builds = 0 59664.0006052587 ALL DONE Total wall time: 1:37:45