LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.702 | 6.702 | 6.702 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -13132.465 0 -12960.256 3816.7657 48192.189 1000 341.74742 -12950.752 0 -12774.098 -159.49891 48747.176 Loop time of 32.314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.976 hours/ns, 30.946 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.045 | 32.045 | 32.045 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047811 | 0.047811 | 0.047811 | 0.0 | 0.15 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.18574 | 0.18574 | 0.18574 | 0.0 | 0.57 Other | | 0.03556 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 814232 ave 814232 max 814232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814232 Ave neighs/atom = 203.558 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 341.74742 -12950.752 0 -12774.098 -159.49891 48747.176 2000 319.11114 -12953.981 0 -12789.029 1752.3267 48659.713 Loop time of 34.7547 on 1 procs for 1000 steps with 4000 atoms Performance: 2.486 ns/day, 9.654 hours/ns, 28.773 timesteps/s 63.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.394 | 34.394 | 34.394 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069154 | 0.069154 | 0.069154 | 0.0 | 0.20 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21866 | 0.21866 | 0.21866 | 0.0 | 0.63 Other | | 0.07288 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817433 ave 817433 max 817433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817433 Ave neighs/atom = 204.358 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 319.11114 -12953.981 0 -12789.029 1752.3267 48659.713 3000 339.65639 -12955.828 0 -12780.256 -216.3249 48724.525 Loop time of 34.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 2.508 ns/day, 9.570 hours/ns, 29.025 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown:: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.363 | 29.363 | 29.363 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083336 | 0.083336 | 0.083336 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.51 Other | | 0.03558 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818375 ave 818375 max 818375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818375 Ave neighs/atom = 204.594 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 263.18132 -12982.389 0 -12846.348 717.94685 48598.483 4000 283.9974 -12994.893 0 -12848.092 427.46628 48585.359 Loop time of 34.5281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.962 timesteps/s 64.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.232 | 34.232 | 34.232 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076869 | 0.076869 | 0.076869 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16852 | 0.16852 | 0.16852 | 0.0 | 0.49 Other | | 0.05066 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818597 ave 818597 max 818597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818597 Ave neighs/atom = 204.649 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) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 283.9974 -12994.893 0 -12848.092 427.46628 48585.359 5000 279.58538 -12993.767 0 -12849.247 -797.1168 48638.145 Loop time of 34.1301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.481 hours/ns, 29.300 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.795 | 33.795 | 33.795 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076464 | 0.076464 | 0.076464 | 0.0 | 0.22 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.20638 | 0.20638 | 0.20638 | 0.0 | 0.60 Other | | 0.05221 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818800 ave 818800 max 818800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818800 Ave neighs/atom = 204.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 268.271835890686, Press = 348.364398239755 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 279.58538 -12993.767 0 -12849.247 -797.1168 48638.145 6000 272.80995 -12986.511 0 -12845.493 -1048.4823 48652.54 Loop time of 33.7307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.370 hours/ns, 29.647 timesteps/s 67.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.462 | 33.462 | 33.462 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057907 | 0.057907 | 0.057907 | 0.0 | 0.17 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.47 Other | | 0.0522 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818826 ave 818826 max 818826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818826 Ave neighs/atom = 204.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.574374443893, Press = -21.1789020805203 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 272.80995 -12986.511 0 -12845.493 -1048.4823 48652.54 7000 268.81794 -12989.258 0 -12850.303 803.63495 48583.605 Loop time of 33.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.400 hours/ns, 29.551 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.43 | 33.43 | 33.43 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099438 | 0.099438 | 0.099438 | 0.0 | 0.29 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.27535 | 0.27535 | 0.27535 | 0.0 | 0.81 Other | | 0.03518 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818592 ave 818592 max 818592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818592 Ave neighs/atom = 204.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932143161607, Press = 19.9292088177118 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 268.81794 -12989.258 0 -12850.303 803.63495 48583.605 8000 273.18695 -12987.526 0 -12846.312 1836.8043 48553.399 Loop time of 31.441 on 1 procs for 1000 steps with 4000 atoms Performance: 2.748 ns/day, 8.734 hours/ns, 31.806 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.162 | 31.162 | 31.162 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070707 | 0.070707 | 0.070707 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18848 | 0.18848 | 0.18848 | 0.0 | 0.60 Other | | 0.01988 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818502 ave 818502 max 818502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818502 Ave neighs/atom = 204.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9084017927057, Press = -0.898591806523226 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 340.11069 -12958.427 0 -12782.619 1322.3858 48669.449 9000 336.65785 -12957.2 0 -12783.177 -1397.1493 48763.452 Loop time of 34.6768 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.632 hours/ns, 28.838 timesteps/s 62.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.385 | 34.385 | 34.385 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076764 | 0.076764 | 0.076764 | 0.0 | 0.22 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1888 | 0.1888 | 0.1888 | 0.0 | 0.54 Other | | 0.02589 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817774 ave 817774 max 817774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817774 Ave neighs/atom = 204.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814219715836, Press = -0.35309360602582 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 336.65785 -12957.2 0 -12783.177 -1397.1493 48763.452 10000 331.89302 -12957.903 0 -12786.344 -97.658061 48721.145 Loop time of 31.0168 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.616 hours/ns, 32.241 timesteps/s 72.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.775 | 30.775 | 30.775 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045187 | 0.045187 | 0.045187 | 0.0 | 0.15 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.17625 | 0.17625 | 0.17625 | 0.0 | 0.57 Other | | 0.02002 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817756 ave 817756 max 817756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817756 Ave neighs/atom = 204.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792010177556, Press = -12.6337180904539 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 331.89302 -12957.903 0 -12786.344 -97.658061 48721.145 11000 334.35626 -12953.822 0 -12780.99 -1277.8934 48761.459 Loop time of 32.2041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.946 hours/ns, 31.052 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 | 31.959 | 31.959 | 31.959 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072339 | 0.072339 | 0.072339 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12468 | 0.12468 | 0.12468 | 0.0 | 0.39 Other | | 0.0482 | | | 0 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818576 ave 818576 max 818576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818576 Ave neighs/atom = 204.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.074168536404, Press = 6.06164913723037 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 274.41836 -12989.192 0 -12847.342 469.58482 48597.754 12000 273.59109 -12989.246 0 -12847.824 1263.4183 48569.752 Loop time of 33.8158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.393 hours/ns, 29.572 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.541 | 33.541 | 33.541 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058962 | 0.058962 | 0.058962 | 0.0 | 0.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.19606 | 0.19606 | 0.19606 | 0.0 | 0.58 Other | | 0.01924 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818738 ave 818738 max 818738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818738 Ave neighs/atom = 204.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038399195841, Press = -0.863999195752916 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 273.59109 -12989.246 0 -12847.824 1263.4183 48569.752 13000 269.83915 -12988.665 0 -12849.183 2469.7809 48531.065 Loop time of 33.7534 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.376 hours/ns, 29.627 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.38 | 33.38 | 33.38 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086704 | 0.086704 | 0.086704 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25466 | 0.25466 | 0.25466 | 0.0 | 0.75 Other | | 0.03161 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818806 ave 818806 max 818806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818806 Ave neighs/atom = 204.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.094568040036, Press = -5.8795668010699 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 269.83915 -12988.665 0 -12849.183 2469.7809 48531.065 14000 269.13031 -12987.709 0 -12848.592 680.28454 48595.702 Loop time of 34.2511 on 1 procs for 1000 steps with 4000 atoms Performance: 2.523 ns/day, 9.514 hours/ns, 29.196 timesteps/s 62.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.999 | 33.999 | 33.999 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083497 | 0.083497 | 0.083497 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.44 Other | | 0.01918 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818614 ave 818614 max 818614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818614 Ave neighs/atom = 204.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910760594799, Press = -0.749867604454771 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 269.13031 -12987.709 0 -12848.592 680.28454 48595.702 15000 271.68603 -12987.782 0 -12847.344 -274.89969 48627.948 Loop time of 32.1356 on 1 procs for 1000 steps with 4000 atoms Performance: 2.689 ns/day, 8.927 hours/ns, 31.118 timesteps/s 66.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.879 | 31.879 | 31.879 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072239 | 0.072239 | 0.072239 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1644 | 0.1644 | 0.1644 | 0.0 | 0.51 Other | | 0.01959 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818665 ave 818665 max 818665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818665 Ave neighs/atom = 204.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.074927013946, Press = -1.11943930936952 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 271.68603 -12987.782 0 -12847.344 -274.89969 48627.948 16000 268.03623 -12988.556 0 -12850.005 -50.060817 48610.629 Loop time of 34.9083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.697 hours/ns, 28.646 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.635 | 34.635 | 34.635 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063931 | 0.063931 | 0.063931 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1819 | 0.1819 | 0.1819 | 0.0 | 0.52 Other | | 0.02788 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818577 ave 818577 max 818577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818577 Ave neighs/atom = 204.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9052780632, Press = 0.610328591512811 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 268.03623 -12988.556 0 -12850.005 -50.060817 48610.629 17000 275.44397 -12990.841 0 -12848.461 -662.28722 48634.89 Loop time of 33.6171 on 1 procs for 1000 steps with 4000 atoms Performance: 2.570 ns/day, 9.338 hours/ns, 29.747 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.344 | 33.344 | 33.344 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044387 | 0.044387 | 0.044387 | 0.0 | 0.13 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19655 | 0.19655 | 0.19655 | 0.0 | 0.58 Other | | 0.03221 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818495 ave 818495 max 818495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818495 Ave neighs/atom = 204.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880792825584, Press = 0.136722653677126 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 275.44397 -12990.841 0 -12848.461 -662.28722 48634.89 18000 271.31972 -12987.246 0 -12846.998 -2183.0089 48691.923 Loop time of 33.7153 on 1 procs for 1000 steps with 4000 atoms Performance: 2.563 ns/day, 9.365 hours/ns, 29.660 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 | 33.408 | 33.408 | 33.408 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043259 | 0.043259 | 0.043259 | 0.0 | 0.13 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21257 | 0.21257 | 0.21257 | 0.0 | 0.63 Other | | 0.05141 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818586 ave 818586 max 818586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818586 Ave neighs/atom = 204.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789829651137, Press = 2.61331503817865 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 271.31972 -12987.246 0 -12846.998 -2183.0089 48691.923 19000 265.87248 -12988.866 0 -12851.434 -816.76677 48637.979 Loop time of 33.2094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.225 hours/ns, 30.112 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.873 | 32.873 | 32.873 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084175 | 0.084175 | 0.084175 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22047 | 0.22047 | 0.22047 | 0.0 | 0.66 Other | | 0.03209 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818401 ave 818401 max 818401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818401 Ave neighs/atom = 204.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.753545957214, Press = 2.56153959017361 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 265.87248 -12988.866 0 -12851.434 -816.76677 48637.979 20000 277.68943 -12989.355 0 -12845.814 711.91213 48585.425 Loop time of 30.7865 on 1 procs for 1000 steps with 4000 atoms Performance: 2.806 ns/day, 8.552 hours/ns, 32.482 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.48 | 30.48 | 30.48 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055463 | 0.055463 | 0.055463 | 0.0 | 0.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20279 | 0.20279 | 0.20279 | 0.0 | 0.66 Other | | 0.04817 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818414 ave 818414 max 818414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818414 Ave neighs/atom = 204.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793519634684, Press = 3.33727337938791 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 277.68943 -12989.355 0 -12845.814 711.91213 48585.425 21000 274.62225 -12985.195 0 -12843.239 -6.906964 48615.561 Loop time of 31.4737 on 1 procs for 1000 steps with 4000 atoms Performance: 2.745 ns/day, 8.743 hours/ns, 31.773 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.201 | 31.201 | 31.201 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044375 | 0.044375 | 0.044375 | 0.0 | 0.14 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19699 | 0.19699 | 0.19699 | 0.0 | 0.63 Other | | 0.03183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818728 ave 818728 max 818728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818728 Ave neighs/atom = 204.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.806108304982, Press = 0.901102097023619 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 274.62225 -12985.195 0 -12843.239 -6.906964 48615.561 22000 275.87353 -12991.165 0 -12848.563 -396.4997 48621.567 Loop time of 30.2901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.852 ns/day, 8.414 hours/ns, 33.014 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 | 30.052 | 30.052 | 30.052 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055422 | 0.055422 | 0.055422 | 0.0 | 0.18 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.54 Other | | 0.01937 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818564 ave 818564 max 818564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818564 Ave neighs/atom = 204.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872872883148, Press = -0.692153309165694 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 275.87353 -12991.165 0 -12848.563 -396.4997 48621.567 23000 274.38368 -12986.537 0 -12844.705 -1929.9156 48680.362 Loop time of 30.5891 on 1 procs for 1000 steps with 4000 atoms Performance: 2.825 ns/day, 8.497 hours/ns, 32.691 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.301 | 30.301 | 30.301 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084468 | 0.084468 | 0.084468 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 0.55 Other | | 0.03608 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818461 ave 818461 max 818461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818461 Ave neighs/atom = 204.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918011360085, Press = -0.367843690560331 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 274.38368 -12986.537 0 -12844.705 -1929.9156 48680.362 24000 272.41794 -12989.433 0 -12848.617 -2125.3384 48683.715 Loop time of 27.1434 on 1 procs for 1000 steps with 4000 atoms Performance: 3.183 ns/day, 7.540 hours/ns, 36.841 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.873 | 26.873 | 26.873 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062762 | 0.062762 | 0.062762 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18813 | 0.18813 | 0.18813 | 0.0 | 0.69 Other | | 0.01949 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818688 ave 818688 max 818688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818688 Ave neighs/atom = 204.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855319517761, Press = 1.62856722375032 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 272.41794 -12989.433 0 -12848.617 -2125.3384 48683.715 25000 269.75864 -12989.187 0 -12849.746 -263.44067 48622.041 Loop time of 31.9675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.880 hours/ns, 31.282 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.651 | 31.651 | 31.651 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081055 | 0.081055 | 0.081055 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21573 | 0.21573 | 0.21573 | 0.0 | 0.67 Other | | 0.0199 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818554 ave 818554 max 818554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818554 Ave neighs/atom = 204.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839149655353, Press = 2.71160477814007 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 269.75864 -12989.187 0 -12849.746 -263.44067 48622.041 26000 275.83588 -12989.215 0 -12846.632 190.69401 48609.195 Loop time of 28.926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.987 ns/day, 8.035 hours/ns, 34.571 timesteps/s 73.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.67 | 28.67 | 28.67 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043644 | 0.043644 | 0.043644 | 0.0 | 0.15 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.67 Other | | 0.01934 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818621 ave 818621 max 818621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818621 Ave neighs/atom = 204.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.772073642951, Press = 1.55778134987595 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 275.83588 -12989.215 0 -12846.632 190.69401 48609.195 27000 274.60729 -12987.801 0 -12845.853 677.55617 48596.449 Loop time of 29.4693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.932 ns/day, 8.186 hours/ns, 33.934 timesteps/s 70.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.233 | 29.233 | 29.233 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0419 | 0.0419 | 0.0419 | 0.0 | 0.14 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17468 | 0.17468 | 0.17468 | 0.0 | 0.59 Other | | 0.01919 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818565 ave 818565 max 818565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818565 Ave neighs/atom = 204.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778829968475, Press = 1.08615127108287 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 274.60729 -12987.801 0 -12845.853 677.55617 48596.449 28000 272.46557 -12989.907 0 -12849.067 1267.398 48568.117 Loop time of 30.908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.795 ns/day, 8.586 hours/ns, 32.354 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.688 | 30.688 | 30.688 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043644 | 0.043644 | 0.043644 | 0.0 | 0.14 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.15733 | 0.15733 | 0.15733 | 0.0 | 0.51 Other | | 0.01945 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818668 ave 818668 max 818668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818668 Ave neighs/atom = 204.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760326897278, Press = -0.880814393512034 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 272.46557 -12989.907 0 -12849.067 1267.398 48568.117 29000 277.58947 -12989.614 0 -12846.125 -218.78121 48619.801 Loop time of 31.0855 on 1 procs for 1000 steps with 4000 atoms Performance: 2.779 ns/day, 8.635 hours/ns, 32.169 timesteps/s 68.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.839 | 30.839 | 30.839 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043593 | 0.043593 | 0.043593 | 0.0 | 0.14 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18331 | 0.18331 | 0.18331 | 0.0 | 0.59 Other | | 0.01998 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818589 ave 818589 max 818589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818589 Ave neighs/atom = 204.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.787267786685, Press = -4.39531101821906 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 277.58947 -12989.614 0 -12846.125 -218.78121 48619.801 30000 280.80714 -12987.716 0 -12842.564 -737.64702 48645.417 Loop time of 27.9603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.767 hours/ns, 35.765 timesteps/s 78.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.708 | 27.708 | 27.708 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055513 | 0.055513 | 0.055513 | 0.0 | 0.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17724 | 0.17724 | 0.17724 | 0.0 | 0.63 Other | | 0.01945 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818574 ave 818574 max 818574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818574 Ave neighs/atom = 204.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815621228453, Press = -0.367011913258019 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 280.80714 -12987.716 0 -12842.564 -737.64702 48645.417 31000 268.20245 -12989.632 0 -12850.996 -1562.1677 48660.242 Loop time of 26.116 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.254 hours/ns, 38.291 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.899 | 25.899 | 25.899 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058452 | 0.058452 | 0.058452 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13883 | 0.13883 | 0.13883 | 0.0 | 0.53 Other | | 0.01963 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818666 ave 818666 max 818666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818666 Ave neighs/atom = 204.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839119318279, Press = 0.577856349537294 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 268.20245 -12989.632 0 -12850.996 -1562.1677 48660.242 32000 271.78522 -12986.239 0 -12845.75 -225.59975 48622.878 Loop time of 31.4781 on 1 procs for 1000 steps with 4000 atoms Performance: 2.745 ns/day, 8.744 hours/ns, 31.768 timesteps/s 69.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.16 | 31.16 | 31.16 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10365 | 0.10365 | 0.10365 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19455 | 0.19455 | 0.19455 | 0.0 | 0.62 Other | | 0.0199 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818665 ave 818665 max 818665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818665 Ave neighs/atom = 204.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.805708712039, Press = 1.53073795073866 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 271.78522 -12986.239 0 -12845.75 -225.59975 48622.878 33000 270.59395 -12987.693 0 -12847.82 166.18586 48608.085 Loop time of 29.3949 on 1 procs for 1000 steps with 4000 atoms Performance: 2.939 ns/day, 8.165 hours/ns, 34.020 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.194 | 29.194 | 29.194 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055594 | 0.055594 | 0.055594 | 0.0 | 0.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.12515 | 0.12515 | 0.12515 | 0.0 | 0.43 Other | | 0.01984 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818622 ave 818622 max 818622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818622 Ave neighs/atom = 204.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.816336634063, Press = 0.761509688419486 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 270.59395 -12987.693 0 -12847.82 166.18586 48608.085 34000 273.31732 -12988.401 0 -12847.12 -1319.5388 48660.25 Loop time of 27.907 on 1 procs for 1000 steps with 4000 atoms Performance: 3.096 ns/day, 7.752 hours/ns, 35.833 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.658 | 27.658 | 27.658 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064699 | 0.064699 | 0.064699 | 0.0 | 0.23 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.53 Other | | 0.03603 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818626 ave 818626 max 818626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818626 Ave neighs/atom = 204.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881070593383, Press = 0.0690369455146244 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 273.31732 -12988.401 0 -12847.12 -1319.5388 48660.25 35000 273.43627 -12987.945 0 -12846.602 -1356.6459 48660.218 Loop time of 29.1892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.960 ns/day, 8.108 hours/ns, 34.259 timesteps/s 74.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.889 | 28.889 | 28.889 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058986 | 0.058986 | 0.058986 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20766 | 0.20766 | 0.20766 | 0.0 | 0.71 Other | | 0.03323 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818481 ave 818481 max 818481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818481 Ave neighs/atom = 204.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907778440735, Press = 1.99063827815743 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 273.43627 -12987.945 0 -12846.602 -1356.6459 48660.218 36000 273.409 -12987.853 0 -12846.524 557.15761 48594.478 Loop time of 30.6839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.590 timesteps/s 74.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.406 | 30.406 | 30.406 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057243 | 0.057243 | 0.057243 | 0.0 | 0.19 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18823 | 0.18823 | 0.18823 | 0.0 | 0.61 Other | | 0.0323 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818725 ave 818725 max 818725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818725 Ave neighs/atom = 204.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973289104542, Press = 1.93409448164556 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 273.409 -12987.853 0 -12846.524 557.15761 48594.478 37000 273.10661 -12988.161 0 -12846.989 1460.8134 48567.657 Loop time of 30.3815 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.439 hours/ns, 32.915 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.114 | 30.114 | 30.114 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068709 | 0.068709 | 0.068709 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16367 | 0.16367 | 0.16367 | 0.0 | 0.54 Other | | 0.03498 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818673 ave 818673 max 818673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818673 Ave neighs/atom = 204.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939027272859, Press = 1.29189464682529 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 273.10661 -12988.161 0 -12846.989 1460.8134 48567.657 38000 266.98759 -12990.62 0 -12852.611 1035.8188 48570.515 Loop time of 28.0806 on 1 procs for 1000 steps with 4000 atoms Performance: 3.077 ns/day, 7.800 hours/ns, 35.612 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.828 | 27.828 | 27.828 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053284 | 0.053284 | 0.053284 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1688 | 0.1688 | 0.1688 | 0.0 | 0.60 Other | | 0.03084 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818289 ave 818289 max 818289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818289 Ave neighs/atom = 204.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912014878615, Press = 0.817733086025997 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 266.98759 -12990.62 0 -12852.611 1035.8188 48570.515 39000 272.88422 -12987.78 0 -12846.723 432.32021 48597.479 Loop time of 30.7881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.806 ns/day, 8.552 hours/ns, 32.480 timesteps/s 72.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.531 | 30.531 | 30.531 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055705 | 0.055705 | 0.055705 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18185 | 0.18185 | 0.18185 | 0.0 | 0.59 Other | | 0.01936 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818578 ave 818578 max 818578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818578 Ave neighs/atom = 204.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869246628586, Press = 0.770871893054566 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 272.88422 -12987.78 0 -12846.723 432.32021 48597.479 40000 267.44417 -12988.698 0 -12850.453 978.53466 48580.258 Loop time of 30.8688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.799 ns/day, 8.575 hours/ns, 32.395 timesteps/s 71.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.573 | 30.573 | 30.573 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060062 | 0.060062 | 0.060062 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21641 | 0.21641 | 0.21641 | 0.0 | 0.70 Other | | 0.01957 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818698 ave 818698 max 818698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818698 Ave neighs/atom = 204.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861678479113, Press = 0.893013438529624 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 267.44417 -12988.698 0 -12850.453 978.53466 48580.258 41000 273.10026 -12988.068 0 -12846.899 1418.21 48564.701 Loop time of 30.7581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.809 ns/day, 8.544 hours/ns, 32.512 timesteps/s 71.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.542 | 30.542 | 30.542 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043257 | 0.043257 | 0.043257 | 0.0 | 0.14 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15316 | 0.15316 | 0.15316 | 0.0 | 0.50 Other | | 0.01926 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818688 ave 818688 max 818688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818688 Ave neighs/atom = 204.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86486270056, Press = -0.270465287991909 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 2731000 335.01296 -12953.671 0 -12780.499 -23.040262 48730.514 42000 333.94354 -12957.751 0 -12785.132 -1778.2876 48783.323 Loop time of 28.6286 on 1 procs for 1000 steps with 4000 atoms Performance: 3.018 ns/day, 7.952 hours/ns, 34.930 timesteps/s 75.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.388 | 28.388 | 28.388 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044393 | 0.044393 | 0.044393 | 0.0 | 0.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.17676 | 0.17676 | 0.17676 | 0.0 | 0.62 Other | | 0.0195 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817468 ave 817468 max 817468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817468 Ave neighs/atom = 204.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923357167538, Press = -1.51819756677697 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 333.94354 -12957.751 0 -12785.132 -1778.2876 48783.323 43000 334.4025 -12952.199 0 -12779.343 972.39274 48699.179 Loop time of 29.966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.371 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.735 | 29.735 | 29.735 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075519 | 0.075519 | 0.075519 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1358 | 0.1358 | 0.1358 | 0.0 | 0.45 Other | | 0.0195 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817279 ave 817279 max 817279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817279 Ave neighs/atom = 204.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.968357951819, Press = -1.24045550871258 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 334.4025 -12952.199 0 -12779.343 972.39274 48699.179 44000 329.23079 -12955.616 0 -12785.433 -795.38822 48743.211 Loop time of 30.5509 on 1 procs for 1000 steps with 4000 atoms Performance: 2.828 ns/day, 8.486 hours/ns, 32.732 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 | 30.307 | 30.307 | 30.307 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 0.14 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16507 | 0.16507 | 0.16507 | 0.0 | 0.54 Other | | 0.03519 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817334 ave 817334 max 817334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817334 Ave neighs/atom = 204.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974535544612, Press = -0.548981323344206 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 329.23079 -12955.616 0 -12785.433 -795.38822 48743.211 45000 335.55666 -12954.844 0 -12781.391 -916.34585 48754.273 Loop time of 26.7438 on 1 procs for 1000 steps with 4000 atoms Performance: 3.231 ns/day, 7.429 hours/ns, 37.392 timesteps/s 79.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.507 | 26.507 | 26.507 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046032 | 0.046032 | 0.046032 | 0.0 | 0.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15931 | 0.15931 | 0.15931 | 0.0 | 0.60 Other | | 0.03195 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817556 ave 817556 max 817556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817556 Ave neighs/atom = 204.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.021383057428, Press = -1.64663325080356 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 335.55666 -12954.844 0 -12781.391 -916.34585 48754.273 46000 336.16866 -12958.65 0 -12784.88 1299.3219 48669.918 Loop time of 26.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.372 hours/ns, 37.679 timesteps/s 82.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.321 | 26.321 | 26.321 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043385 | 0.043385 | 0.043385 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.59 Other | | 0.01941 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817229 ave 817229 max 817229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817229 Ave neighs/atom = 204.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.050435317086, Press = -1.51503316900499 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 336.16866 -12958.65 0 -12784.88 1299.3219 48669.918 47000 331.7167 -12955.223 0 -12783.755 256.50674 48706.942 Loop time of 27.0559 on 1 procs for 1000 steps with 4000 atoms Performance: 3.193 ns/day, 7.516 hours/ns, 36.961 timesteps/s 80.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.804 | 26.804 | 26.804 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043027 | 0.043027 | 0.043027 | 0.0 | 0.16 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18956 | 0.18956 | 0.18956 | 0.0 | 0.70 Other | | 0.01936 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817670 ave 817670 max 817670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817670 Ave neighs/atom = 204.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997473526381, Press = -0.235002838511084 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 331.7167 -12955.223 0 -12783.755 256.50674 48706.942 48000 327.29381 -12954.691 0 -12785.509 -1440.425 48770.656 Loop time of 28.1623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.068 ns/day, 7.823 hours/ns, 35.509 timesteps/s 77.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.888 | 27.888 | 27.888 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071541 | 0.071541 | 0.071541 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18386 | 0.18386 | 0.18386 | 0.0 | 0.65 Other | | 0.01928 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817589 ave 817589 max 817589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817589 Ave neighs/atom = 204.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.006238547747, Press = -1.47152409317211 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 327.29381 -12954.691 0 -12785.509 -1440.425 48770.656 49000 329.5447 -12955.686 0 -12785.341 1203.4709 48679.235 Loop time of 25.9409 on 1 procs for 1000 steps with 4000 atoms Performance: 3.331 ns/day, 7.206 hours/ns, 38.549 timesteps/s 82.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.705 | 25.705 | 25.705 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 0.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1656 | 0.1656 | 0.1656 | 0.0 | 0.64 Other | | 0.02733 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 817460 ave 817460 max 817460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817460 Ave neighs/atom = 204.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.037218276522, Press = -1.92188144982052 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 329.5447 -12955.686 0 -12785.341 1203.4709 48679.235 50000 337.45919 -12955.236 0 -12780.8 214.74298 48721.385 Loop time of 27.4102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.152 ns/day, 7.614 hours/ns, 36.483 timesteps/s 79.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg--------------------------- Pair | 28.261 | 28.261 | 28.261 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087104 | 0.087104 | 0.087104 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1679 | 0.1679 | 0.1679 | 0.0 | 0.59 Other | | 0.02022 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818880 ave 818880 max 818880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818880 Ave neighs/atom = 204.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.037233922847, Press = 1.72894245273634 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 252.40546 -13000.684 0 -12870.213 713.91136 48553.989 51000 257.2332 -12998.757 0 -12865.79 -712.24585 48608.849 Loop time of 26.8687 on 1 procs for 1000 steps with 4000 atoms Performance: 3.216 ns/day, 7.464 hours/ns, 37.218 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.652 | 26.652 | 26.652 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0461 | 0.0461 | 0.0461 | 0.0 | 0.17 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13836 | 0.13836 | 0.13836 | 0.0 | 0.51 Other | | 0.03219 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818754 ave 818754 max 818754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818754 Ave neighs/atom = 204.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.071967519087, Press = 1.50336881297419 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 257.2332 -12998.757 0 -12865.79 -712.24585 48608.849 52000 252.44945 -12999.571 0 -12869.077 -954.8325 48614.819 Loop time of 21.5964 on 1 procs for 1000 steps with 4000 atoms Performance: 4.001 ns/day, 5.999 hours/ns, 46.304 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.412 | 21.412 | 21.412 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04194 | 0.04194 | 0.04194 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.57 Other | | 0.01885 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818847 ave 818847 max 818847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818847 Ave neighs/atom = 204.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.078540432418, Press = 0.813831194441739 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 252.44945 -12999.571 0 -12869.077 -954.8325 48614.819 53000 254.52513 -13000.66 0 -12869.093 -311.92616 48589.47 Loop time of 22.8974 on 1 procs for 1000 steps with 4000 atoms Performance: 3.773 ns/day, 6.360 hours/ns, 43.673 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.7 | 22.7 | 22.7 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044976 | 0.044976 | 0.044976 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.58 Other | | 0.01959 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818760 ave 818760 max 818760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818760 Ave neighs/atom = 204.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.119068427854, Press = 0.510866750354879 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 254.52513 -13000.66 0 -12869.093 -311.92616 48589.47 54000 257.30973 -13000.553 0 -12867.547 507.66295 48561.846 Loop time of 23.8421 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.623 hours/ns, 41.943 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.636 | 23.636 | 23.636 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046602 | 0.046602 | 0.046602 | 0.0 | 0.20 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13916 | 0.13916 | 0.13916 | 0.0 | 0.58 Other | | 0.02018 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 818731 ave 818731 max 818731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818731 Ave neighs/atom = 204.683 Neighbor list builds = 0 Dangerous builds = 0 48578.5084586745 ALL DONE Total wall time: 0:26:36